USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 252 hydrogens (7 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0.955 USER MOD Single : A 5 ASN : amide:sc= 0.112 K(o=0.11,f=-8.1!) USER MOD Single : A 6 GLN : amide:sc= 0.221 X(o=0.22,f=-0.075) USER MOD Single : A 7 LYS NZ :NH3+ -133:sc= 1.26 (180deg=1.13) USER MOD Single : A 10 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0115 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.0353 K(o=0.035,f=-7.7!) USER MOD Single : A 24 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.081) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0209) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.233 7.461 -3.283 1.00 0.00 N ATOM 2 CA CYS A 1 -1.244 7.388 -3.267 1.00 0.00 C ATOM 3 C CYS A 1 -1.761 6.651 -2.040 1.00 0.00 C ATOM 4 O CYS A 1 -2.503 7.196 -1.217 1.00 0.00 O ATOM 5 CB CYS A 1 -1.793 6.815 -4.599 1.00 0.00 C ATOM 6 SG CYS A 1 -3.592 6.520 -4.679 1.00 0.00 S ATOM 0 H2 CYS A 1 0.546 7.970 -4.134 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.629 8.404 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.524 7.501 -5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.284 5.873 -4.801 1.00 0.00 H new ATOM 11 N ARG A 2 -1.331 5.469 -1.913 1.00 0.00 N ATOM 12 CA ARG A 2 -1.664 4.606 -0.825 1.00 0.00 C ATOM 13 C ARG A 2 -0.583 4.693 0.244 1.00 0.00 C ATOM 14 O ARG A 2 0.608 4.745 -0.088 1.00 0.00 O ATOM 15 CB ARG A 2 -1.781 3.174 -1.361 1.00 0.00 C ATOM 16 CG ARG A 2 -1.814 2.095 -0.298 1.00 0.00 C ATOM 17 CD ARG A 2 -0.619 1.162 -0.445 1.00 0.00 C ATOM 18 NE ARG A 2 0.669 1.883 -0.371 1.00 0.00 N ATOM 19 CZ ARG A 2 1.810 1.521 -0.964 1.00 0.00 C ATOM 20 NH1 ARG A 2 1.877 0.390 -1.637 1.00 0.00 N ATOM 21 NH2 ARG A 2 2.898 2.273 -0.838 1.00 0.00 N ATOM 0 H ARG A 2 -0.703 5.037 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.612 4.904 -0.377 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.687 3.100 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.940 2.981 -2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.806 2.551 0.692 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.740 1.525 -0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.654 0.404 0.338 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.685 0.638 -1.399 1.00 0.00 H new ATOM 0 HE ARG A 2 0.689 2.738 0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.056 -0.212 -1.706 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.750 0.116 -2.089 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.864 3.131 -0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.767 1.993 -1.292 1.00 0.00 H new ATOM 35 N ILE A 3 -0.971 4.690 1.501 1.00 0.00 N ATOM 36 CA ILE A 3 0.000 4.676 2.582 1.00 0.00 C ATOM 37 C ILE A 3 0.662 3.280 2.671 1.00 0.00 C ATOM 38 O ILE A 3 -0.026 2.261 2.629 1.00 0.00 O ATOM 39 CB ILE A 3 -0.591 5.141 3.947 1.00 0.00 C ATOM 40 CG1 ILE A 3 -1.923 4.433 4.265 1.00 0.00 C ATOM 41 CG2 ILE A 3 -0.760 6.651 3.952 1.00 0.00 C ATOM 42 CD1 ILE A 3 -2.540 4.823 5.598 1.00 0.00 C ATOM 0 H ILE A 3 -1.945 4.697 1.802 1.00 0.00 H new ATOM 0 HA ILE A 3 0.768 5.413 2.347 1.00 0.00 H new ATOM 0 HB ILE A 3 0.112 4.863 4.732 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.636 4.653 3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.759 3.356 4.256 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.174 6.968 4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.209 7.126 3.800 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.437 6.944 3.150 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.473 4.278 5.740 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.849 4.577 6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.740 5.894 5.607 1.00 0.00 H new HETATM 54 N HYP A 4 2.000 3.210 2.780 1.00 0.00 N HETATM 55 CA HYP A 4 2.783 1.949 2.647 1.00 0.00 C HETATM 56 C HYP A 4 2.739 1.034 3.877 1.00 0.00 C HETATM 57 O HYP A 4 3.655 0.241 4.118 1.00 0.00 O HETATM 58 CB HYP A 4 4.219 2.474 2.398 1.00 0.00 C HETATM 59 CG HYP A 4 4.053 3.951 2.217 1.00 0.00 C HETATM 60 CD HYP A 4 2.904 4.316 3.072 1.00 0.00 C HETATM 61 OD1 HYP A 4 3.685 4.256 0.871 1.00 0.00 O HETATM 0 HD23 HYP A 4 2.478 5.283 2.804 1.00 0.00 H new HETATM 0 HD22 HYP A 4 3.171 4.367 4.128 1.00 0.00 H new HETATM 0 HG HYP A 4 4.977 4.477 2.460 1.00 0.00 H new HETATM 0 HD1 HYP A 4 3.579 5.225 0.772 1.00 0.00 H new HETATM 0 HB3 HYP A 4 4.875 2.249 3.239 1.00 0.00 H new HETATM 0 HB2 HYP A 4 4.662 2.013 1.515 1.00 0.00 H new HETATM 0 HA HYP A 4 2.380 1.314 1.858 1.00 0.00 H new ATOM 69 N ASN A 5 1.682 1.113 4.613 1.00 0.00 N ATOM 70 CA ASN A 5 1.493 0.269 5.782 1.00 0.00 C ATOM 71 C ASN A 5 0.245 -0.567 5.609 1.00 0.00 C ATOM 72 O ASN A 5 -0.113 -1.358 6.483 1.00 0.00 O ATOM 73 CB ASN A 5 1.391 1.098 7.080 1.00 0.00 C ATOM 74 CG ASN A 5 0.193 2.045 7.095 1.00 0.00 C ATOM 75 OD1 ASN A 5 -0.220 2.559 6.073 1.00 0.00 O ATOM 76 ND2 ASN A 5 -0.375 2.270 8.248 1.00 0.00 N ATOM 0 H ASN A 5 0.914 1.760 4.435 1.00 0.00 H new ATOM 0 HA ASN A 5 2.366 -0.378 5.871 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.322 0.421 7.932 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.306 1.677 7.207 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.184 2.889 8.306 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.010 1.827 9.091 1.00 0.00 H new ATOM 83 N GLN A 6 -0.410 -0.391 4.485 1.00 0.00 N ATOM 84 CA GLN A 6 -1.607 -1.137 4.183 1.00 0.00 C ATOM 85 C GLN A 6 -1.279 -2.588 3.907 1.00 0.00 C ATOM 86 O GLN A 6 -0.227 -2.898 3.344 1.00 0.00 O ATOM 87 CB GLN A 6 -2.322 -0.568 2.947 1.00 0.00 C ATOM 88 CG GLN A 6 -2.950 0.802 3.118 1.00 0.00 C ATOM 89 CD GLN A 6 -4.063 0.815 4.142 1.00 0.00 C ATOM 90 OE1 GLN A 6 -3.839 1.074 5.323 1.00 0.00 O ATOM 91 NE2 GLN A 6 -5.261 0.506 3.713 1.00 0.00 N ATOM 0 H GLN A 6 -0.130 0.269 3.759 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.258 -1.057 5.053 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.605 -0.518 2.127 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.101 -1.269 2.647 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.181 1.514 3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.342 1.139 2.158 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.411 0.297 2.726 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.044 0.475 4.366 1.00 0.00 H new ATOM 100 N LYS A 7 -2.128 -3.469 4.358 1.00 0.00 N ATOM 101 CA LYS A 7 -2.062 -4.847 3.933 1.00 0.00 C ATOM 102 C LYS A 7 -2.435 -4.937 2.455 1.00 0.00 C ATOM 103 O LYS A 7 -3.258 -4.161 1.969 1.00 0.00 O ATOM 104 CB LYS A 7 -2.922 -5.792 4.821 1.00 0.00 C ATOM 105 CG LYS A 7 -4.294 -5.280 5.369 1.00 0.00 C ATOM 106 CD LYS A 7 -5.328 -4.867 4.311 1.00 0.00 C ATOM 107 CE LYS A 7 -5.233 -3.384 3.945 1.00 0.00 C ATOM 108 NZ LYS A 7 -6.084 -3.047 2.798 1.00 0.00 N ATOM 0 H LYS A 7 -2.876 -3.261 5.020 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.037 -5.198 4.058 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.115 -6.698 4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.314 -6.082 5.678 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.730 -6.063 5.989 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.107 -4.425 6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.185 -5.469 3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.330 -5.082 4.683 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.525 -2.779 4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.198 -3.133 3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.542 -2.475 2.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.405 -3.921 2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.909 -2.505 3.125 1.00 0.00 H new ATOM 122 N CYS A 8 -1.849 -5.817 1.729 1.00 0.00 N ATOM 123 CA CYS A 8 -2.156 -5.829 0.328 1.00 0.00 C ATOM 124 C CYS A 8 -2.835 -7.089 -0.122 1.00 0.00 C ATOM 125 O CYS A 8 -2.593 -8.182 0.409 1.00 0.00 O ATOM 126 CB CYS A 8 -0.926 -5.562 -0.505 1.00 0.00 C ATOM 127 SG CYS A 8 0.372 -6.790 -0.319 1.00 0.00 S ATOM 0 H CYS A 8 -1.180 -6.515 2.053 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.869 -5.019 0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.216 -5.512 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.526 -4.584 -0.238 1.00 0.00 H new ATOM 132 N PHE A 9 -3.718 -6.914 -1.067 1.00 0.00 N ATOM 133 CA PHE A 9 -4.402 -7.969 -1.741 1.00 0.00 C ATOM 134 C PHE A 9 -4.404 -7.578 -3.200 1.00 0.00 C ATOM 135 O PHE A 9 -4.702 -6.419 -3.528 1.00 0.00 O ATOM 136 CB PHE A 9 -5.825 -8.172 -1.189 1.00 0.00 C ATOM 137 CG PHE A 9 -5.865 -8.635 0.254 1.00 0.00 C ATOM 138 CD1 PHE A 9 -5.737 -9.975 0.564 1.00 0.00 C ATOM 139 CD2 PHE A 9 -6.017 -7.727 1.296 1.00 0.00 C ATOM 140 CE1 PHE A 9 -5.761 -10.403 1.874 1.00 0.00 C ATOM 141 CE2 PHE A 9 -6.039 -8.153 2.608 1.00 0.00 C ATOM 142 CZ PHE A 9 -5.911 -9.493 2.895 1.00 0.00 C ATOM 0 H PHE A 9 -3.988 -5.988 -1.399 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.908 -8.929 -1.591 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.374 -7.234 -1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.344 -8.903 -1.809 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.617 -10.697 -0.230 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.119 -6.675 1.075 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.662 -11.455 2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.156 -7.437 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.928 -9.830 3.921 1.00 0.00 H new ATOM 152 N GLN A 10 -4.063 -8.519 -4.050 1.00 0.00 N ATOM 153 CA GLN A 10 -3.758 -8.282 -5.474 1.00 0.00 C ATOM 154 C GLN A 10 -4.855 -7.568 -6.264 1.00 0.00 C ATOM 155 O GLN A 10 -4.556 -6.791 -7.176 1.00 0.00 O ATOM 156 CB GLN A 10 -3.419 -9.600 -6.172 1.00 0.00 C ATOM 157 CG GLN A 10 -2.301 -10.402 -5.511 1.00 0.00 C ATOM 158 CD GLN A 10 -0.968 -9.667 -5.411 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.204 -9.900 -4.478 1.00 0.00 O ATOM 160 NE2 GLN A 10 -0.664 -8.808 -6.352 1.00 0.00 N ATOM 0 H GLN A 10 -3.983 -9.500 -3.781 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.903 -7.606 -5.464 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.317 -10.217 -6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.135 -9.387 -7.203 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.620 -10.688 -4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.152 -11.324 -6.073 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.318 -8.635 -7.115 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.227 -8.313 -6.322 1.00 0.00 H new ATOM 169 N HIS A 11 -6.099 -7.818 -5.927 1.00 0.00 N ATOM 170 CA HIS A 11 -7.213 -7.267 -6.691 1.00 0.00 C ATOM 171 C HIS A 11 -7.813 -6.040 -6.028 1.00 0.00 C ATOM 172 O HIS A 11 -8.833 -5.514 -6.492 1.00 0.00 O ATOM 173 CB HIS A 11 -8.317 -8.315 -6.892 1.00 0.00 C ATOM 174 CG HIS A 11 -7.881 -9.563 -7.598 1.00 0.00 C ATOM 175 ND1 HIS A 11 -7.616 -10.747 -6.954 1.00 0.00 N ATOM 176 CD2 HIS A 11 -7.698 -9.805 -8.915 1.00 0.00 C ATOM 177 CE1 HIS A 11 -7.289 -11.656 -7.868 1.00 0.00 C ATOM 178 NE2 HIS A 11 -7.322 -11.139 -9.082 1.00 0.00 N ATOM 0 H HIS A 11 -6.373 -8.397 -5.133 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.804 -6.973 -7.658 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -8.720 -8.589 -5.917 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -9.131 -7.861 -7.457 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.822 -9.084 -9.709 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.031 -12.681 -7.646 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.116 -11.615 -9.960 1.00 0.00 H new ATOM 186 N LEU A 12 -7.211 -5.570 -4.964 1.00 0.00 N ATOM 187 CA LEU A 12 -7.762 -4.418 -4.283 1.00 0.00 C ATOM 188 C LEU A 12 -7.177 -3.133 -4.812 1.00 0.00 C ATOM 189 O LEU A 12 -5.972 -3.039 -5.087 1.00 0.00 O ATOM 190 CB LEU A 12 -7.591 -4.493 -2.766 1.00 0.00 C ATOM 191 CG LEU A 12 -8.312 -5.631 -2.041 1.00 0.00 C ATOM 192 CD1 LEU A 12 -8.134 -5.479 -0.547 1.00 0.00 C ATOM 193 CD2 LEU A 12 -9.795 -5.667 -2.392 1.00 0.00 C ATOM 0 H LEU A 12 -6.359 -5.954 -4.555 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.832 -4.427 -4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.526 -4.574 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.932 -3.550 -2.340 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.871 -6.573 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.649 -6.292 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.072 -5.511 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.552 -4.525 -0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.275 -6.488 -1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.260 -4.725 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.911 -5.814 -3.466 1.00 0.00 H new ATOM 205 N ASP A 13 -8.026 -2.139 -4.950 1.00 0.00 N ATOM 206 CA ASP A 13 -7.615 -0.821 -5.430 1.00 0.00 C ATOM 207 C ASP A 13 -7.047 -0.019 -4.289 1.00 0.00 C ATOM 208 O ASP A 13 -6.492 1.063 -4.492 1.00 0.00 O ATOM 209 CB ASP A 13 -8.778 -0.054 -6.072 1.00 0.00 C ATOM 210 CG ASP A 13 -9.851 0.361 -5.088 1.00 0.00 C ATOM 211 OD1 ASP A 13 -10.667 -0.490 -4.698 1.00 0.00 O ATOM 212 OD2 ASP A 13 -9.892 1.539 -4.684 1.00 0.00 O ATOM 0 H ASP A 13 -9.020 -2.212 -4.736 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.855 -0.971 -6.196 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.386 0.836 -6.565 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.228 -0.676 -6.846 1.00 0.00 H new ATOM 217 N ASP A 14 -7.195 -0.572 -3.082 1.00 0.00 N ATOM 218 CA ASP A 14 -6.660 0.001 -1.834 1.00 0.00 C ATOM 219 C ASP A 14 -5.178 0.294 -2.005 1.00 0.00 C ATOM 220 O ASP A 14 -4.677 1.324 -1.584 1.00 0.00 O ATOM 221 CB ASP A 14 -6.882 -0.987 -0.679 1.00 0.00 C ATOM 222 CG ASP A 14 -6.448 -0.457 0.678 1.00 0.00 C ATOM 223 OD1 ASP A 14 -7.152 0.399 1.247 1.00 0.00 O ATOM 224 OD2 ASP A 14 -5.471 -0.961 1.245 1.00 0.00 O ATOM 0 H ASP A 14 -7.699 -1.447 -2.937 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.178 0.932 -1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.940 -1.247 -0.635 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.336 -1.906 -0.890 1.00 0.00 H new ATOM 229 N CYS A 15 -4.496 -0.599 -2.678 1.00 0.00 N ATOM 230 CA CYS A 15 -3.130 -0.378 -3.026 1.00 0.00 C ATOM 231 C CYS A 15 -3.031 0.246 -4.391 1.00 0.00 C ATOM 232 O CYS A 15 -3.139 -0.448 -5.394 1.00 0.00 O ATOM 233 CB CYS A 15 -2.308 -1.661 -2.999 1.00 0.00 C ATOM 234 SG CYS A 15 -1.913 -2.276 -1.356 1.00 0.00 S ATOM 0 H CYS A 15 -4.876 -1.491 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.721 0.298 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.853 -2.435 -3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.377 -1.490 -3.540 1.00 0.00 H new ATOM 239 N CYS A 16 -2.846 1.552 -4.434 1.00 0.00 N ATOM 240 CA CYS A 16 -2.652 2.264 -5.698 1.00 0.00 C ATOM 241 C CYS A 16 -1.427 1.695 -6.438 1.00 0.00 C ATOM 242 O CYS A 16 -1.435 1.523 -7.652 1.00 0.00 O ATOM 243 CB CYS A 16 -2.458 3.761 -5.431 1.00 0.00 C ATOM 244 SG CYS A 16 -3.781 4.508 -4.403 1.00 0.00 S ATOM 0 H CYS A 16 -2.825 2.150 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.536 2.129 -6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.498 3.911 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.411 4.287 -6.384 1.00 0.00 H new ATOM 249 N SER A 17 -0.409 1.348 -5.669 1.00 0.00 N ATOM 250 CA SER A 17 0.827 0.815 -6.191 1.00 0.00 C ATOM 251 C SER A 17 0.678 -0.661 -6.624 1.00 0.00 C ATOM 252 O SER A 17 1.423 -1.137 -7.479 1.00 0.00 O ATOM 253 CB SER A 17 1.843 0.898 -5.077 1.00 0.00 C ATOM 254 OG SER A 17 1.721 2.135 -4.391 1.00 0.00 O ATOM 0 H SER A 17 -0.423 1.432 -4.653 1.00 0.00 H new ATOM 0 HA SER A 17 1.127 1.385 -7.070 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.698 0.072 -4.381 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.849 0.798 -5.485 1.00 0.00 H new ATOM 0 HG SER A 17 2.384 2.176 -3.670 1.00 0.00 H new ATOM 260 N ARG A 18 -0.315 -1.354 -6.037 1.00 0.00 N ATOM 261 CA ARG A 18 -0.530 -2.812 -6.206 1.00 0.00 C ATOM 262 C ARG A 18 0.724 -3.655 -5.898 1.00 0.00 C ATOM 263 O ARG A 18 0.826 -4.807 -6.313 1.00 0.00 O ATOM 264 CB ARG A 18 -1.053 -3.134 -7.596 1.00 0.00 C ATOM 265 CG ARG A 18 -2.398 -2.518 -7.882 1.00 0.00 C ATOM 266 CD ARG A 18 -2.932 -2.993 -9.196 1.00 0.00 C ATOM 267 NE ARG A 18 -3.205 -4.441 -9.185 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.651 -5.159 -10.222 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.880 -4.580 -11.399 1.00 0.00 N ATOM 270 NH2 ARG A 18 -3.871 -6.456 -10.070 1.00 0.00 N ATOM 0 H ARG A 18 -1.002 -0.916 -5.423 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.284 -3.087 -5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.335 -2.783 -8.337 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.125 -4.216 -7.708 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.097 -2.775 -7.086 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.311 -1.432 -7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.848 -2.452 -9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.214 -2.764 -9.984 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.040 -4.939 -8.311 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.715 -3.580 -11.516 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.220 -5.136 -12.183 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.700 -6.900 -9.168 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.211 -7.011 -10.855 1.00 0.00 H new ATOM 284 N LYS A 19 1.630 -3.116 -5.109 1.00 0.00 N ATOM 285 CA LYS A 19 2.890 -3.794 -4.850 1.00 0.00 C ATOM 286 C LYS A 19 3.053 -4.195 -3.413 1.00 0.00 C ATOM 287 O LYS A 19 2.701 -3.449 -2.495 1.00 0.00 O ATOM 288 CB LYS A 19 4.092 -3.018 -5.387 1.00 0.00 C ATOM 289 CG LYS A 19 4.154 -3.050 -6.903 1.00 0.00 C ATOM 290 CD LYS A 19 5.366 -2.336 -7.461 1.00 0.00 C ATOM 291 CE LYS A 19 5.463 -2.567 -8.961 1.00 0.00 C ATOM 292 NZ LYS A 19 6.678 -1.980 -9.549 1.00 0.00 N ATOM 0 H LYS A 19 1.522 -2.218 -4.638 1.00 0.00 H new ATOM 0 HA LYS A 19 2.852 -4.726 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.038 -1.984 -5.048 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.009 -3.440 -4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.164 -4.087 -7.239 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.251 -2.592 -7.308 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.297 -1.268 -7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.269 -2.698 -6.970 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.449 -3.638 -9.161 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.586 -2.140 -9.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.694 -2.167 -10.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.682 -0.953 -9.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.518 -2.405 -9.107 1.00 0.00 H new ATOM 306 N CYS A 20 3.601 -5.360 -3.235 1.00 0.00 N ATOM 307 CA CYS A 20 3.704 -5.989 -1.941 1.00 0.00 C ATOM 308 C CYS A 20 5.106 -6.429 -1.644 1.00 0.00 C ATOM 309 O CYS A 20 5.891 -6.697 -2.555 1.00 0.00 O ATOM 310 CB CYS A 20 2.835 -7.236 -1.913 1.00 0.00 C ATOM 311 SG CYS A 20 1.075 -6.951 -2.193 1.00 0.00 S ATOM 0 H CYS A 20 3.997 -5.914 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 20 3.387 -5.253 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.199 -7.931 -2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.959 -7.724 -0.946 1.00 0.00 H new ATOM 316 N ASN A 21 5.430 -6.469 -0.378 1.00 0.00 N ATOM 317 CA ASN A 21 6.649 -7.087 0.056 1.00 0.00 C ATOM 318 C ASN A 21 6.328 -8.520 0.451 1.00 0.00 C ATOM 319 O ASN A 21 5.141 -8.914 0.493 1.00 0.00 O ATOM 320 CB ASN A 21 7.352 -6.323 1.219 1.00 0.00 C ATOM 321 CG ASN A 21 6.542 -6.170 2.519 1.00 0.00 C ATOM 322 OD1 ASN A 21 5.689 -6.989 2.866 1.00 0.00 O ATOM 323 ND2 ASN A 21 6.834 -5.132 3.253 1.00 0.00 N ATOM 0 H ASN A 21 4.861 -6.077 0.372 1.00 0.00 H new ATOM 0 HA ASN A 21 7.363 -7.062 -0.767 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.283 -6.839 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.620 -5.328 0.863 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.352 -4.982 4.139 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.545 -4.470 2.941 1.00 0.00 H new ATOM 330 N ARG A 22 7.343 -9.278 0.780 1.00 0.00 N ATOM 331 CA ARG A 22 7.189 -10.690 1.136 1.00 0.00 C ATOM 332 C ARG A 22 6.363 -10.905 2.411 1.00 0.00 C ATOM 333 O ARG A 22 5.921 -12.013 2.686 1.00 0.00 O ATOM 334 CB ARG A 22 8.557 -11.356 1.252 1.00 0.00 C ATOM 335 CG ARG A 22 9.453 -10.803 2.346 1.00 0.00 C ATOM 336 CD ARG A 22 10.863 -11.328 2.187 1.00 0.00 C ATOM 337 NE ARG A 22 11.437 -10.885 0.910 1.00 0.00 N ATOM 338 CZ ARG A 22 12.525 -11.385 0.319 1.00 0.00 C ATOM 339 NH1 ARG A 22 13.217 -12.369 0.890 1.00 0.00 N ATOM 340 NH2 ARG A 22 12.911 -10.899 -0.852 1.00 0.00 N ATOM 0 H ARG A 22 8.307 -8.945 0.813 1.00 0.00 H new ATOM 0 HA ARG A 22 6.626 -11.161 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.411 -12.422 1.428 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.073 -11.258 0.297 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.457 -9.714 2.306 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.061 -11.085 3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.483 -10.977 3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.859 -12.417 2.232 1.00 0.00 H new ATOM 0 HE ARG A 22 10.959 -10.123 0.429 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.917 -12.749 1.788 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.047 -12.743 0.429 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.378 -10.150 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.741 -11.274 -1.311 1.00 0.00 H new ATOM 354 N PHE A 23 6.116 -9.843 3.149 1.00 0.00 N ATOM 355 CA PHE A 23 5.377 -9.931 4.389 1.00 0.00 C ATOM 356 C PHE A 23 3.916 -9.516 4.196 1.00 0.00 C ATOM 357 O PHE A 23 3.188 -9.334 5.176 1.00 0.00 O ATOM 358 CB PHE A 23 6.045 -9.083 5.478 1.00 0.00 C ATOM 359 CG PHE A 23 7.457 -9.504 5.764 1.00 0.00 C ATOM 360 CD1 PHE A 23 7.715 -10.730 6.352 1.00 0.00 C ATOM 361 CD2 PHE A 23 8.524 -8.692 5.422 1.00 0.00 C ATOM 362 CE1 PHE A 23 9.007 -11.136 6.598 1.00 0.00 C ATOM 363 CE2 PHE A 23 9.823 -9.096 5.665 1.00 0.00 C ATOM 364 CZ PHE A 23 10.064 -10.321 6.254 1.00 0.00 C ATOM 0 H PHE A 23 6.420 -8.900 2.907 1.00 0.00 H new ATOM 0 HA PHE A 23 5.386 -10.972 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.038 -8.037 5.172 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.459 -9.150 6.394 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.892 -11.376 6.621 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.340 -7.733 4.961 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.193 -12.094 7.061 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.648 -8.454 5.394 1.00 0.00 H new ATOM 0 HZ PHE A 23 11.078 -10.640 6.445 1.00 0.00 H new ATOM 374 N ASN A 24 3.511 -9.350 2.928 1.00 0.00 N ATOM 375 CA ASN A 24 2.106 -9.050 2.524 1.00 0.00 C ATOM 376 C ASN A 24 1.717 -7.601 2.885 1.00 0.00 C ATOM 377 O ASN A 24 0.523 -7.220 2.922 1.00 0.00 O ATOM 378 CB ASN A 24 1.106 -10.111 3.105 1.00 0.00 C ATOM 379 CG ASN A 24 -0.302 -10.084 2.476 1.00 0.00 C ATOM 380 OD1 ASN A 24 -0.536 -10.696 1.429 1.00 0.00 O ATOM 381 ND2 ASN A 24 -1.254 -9.480 3.136 1.00 0.00 N ATOM 0 H ASN A 24 4.149 -9.419 2.135 1.00 0.00 H new ATOM 0 HA ASN A 24 2.041 -9.127 1.439 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.532 -11.105 2.967 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.012 -9.951 4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.213 -9.508 2.789 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.039 -8.980 3.999 1.00 0.00 H new ATOM 388 N LYS A 25 2.723 -6.786 3.137 1.00 0.00 N ATOM 389 CA LYS A 25 2.507 -5.381 3.346 1.00 0.00 C ATOM 390 C LYS A 25 2.677 -4.667 2.040 1.00 0.00 C ATOM 391 O LYS A 25 3.484 -5.089 1.193 1.00 0.00 O ATOM 392 CB LYS A 25 3.414 -4.792 4.415 1.00 0.00 C ATOM 393 CG LYS A 25 3.011 -5.172 5.827 1.00 0.00 C ATOM 394 CD LYS A 25 3.844 -4.421 6.827 1.00 0.00 C ATOM 395 CE LYS A 25 3.416 -4.690 8.271 1.00 0.00 C ATOM 396 NZ LYS A 25 3.556 -6.110 8.659 1.00 0.00 N ATOM 0 H LYS A 25 3.697 -7.081 3.201 1.00 0.00 H new ATOM 0 HA LYS A 25 1.491 -5.246 3.717 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.437 -5.124 4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.411 -3.706 4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.955 -4.950 5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.136 -6.245 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.891 -4.700 6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.773 -3.352 6.624 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.015 -4.075 8.942 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.378 -4.384 8.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.316 -6.220 9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.914 -6.692 8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.537 -6.418 8.501 1.00 0.00 H new ATOM 410 N CYS A 26 1.936 -3.629 1.857 1.00 0.00 N ATOM 411 CA CYS A 26 1.916 -2.942 0.611 1.00 0.00 C ATOM 412 C CYS A 26 3.011 -1.891 0.599 1.00 0.00 C ATOM 413 O CYS A 26 2.951 -0.912 1.337 1.00 0.00 O ATOM 414 CB CYS A 26 0.547 -2.307 0.419 1.00 0.00 C ATOM 415 SG CYS A 26 0.093 -2.016 -1.314 1.00 0.00 S ATOM 0 H CYS A 26 1.324 -3.231 2.570 1.00 0.00 H new ATOM 0 HA CYS A 26 2.098 -3.636 -0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.206 -2.949 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.522 -1.357 0.953 1.00 0.00 H new ATOM 420 N VAL A 27 4.001 -2.095 -0.233 1.00 0.00 N ATOM 421 CA VAL A 27 5.151 -1.219 -0.277 1.00 0.00 C ATOM 422 C VAL A 27 5.098 -0.264 -1.442 1.00 0.00 C ATOM 423 O VAL A 27 4.308 -0.439 -2.389 1.00 0.00 O ATOM 424 CB VAL A 27 6.494 -1.989 -0.309 1.00 0.00 C ATOM 425 CG1 VAL A 27 6.709 -2.724 0.990 1.00 0.00 C ATOM 426 CG2 VAL A 27 6.550 -2.959 -1.490 1.00 0.00 C ATOM 0 H VAL A 27 4.036 -2.868 -0.897 1.00 0.00 H new ATOM 0 HA VAL A 27 5.106 -0.648 0.651 1.00 0.00 H new ATOM 0 HB VAL A 27 7.296 -1.262 -0.437 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.657 -3.260 0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.729 -2.010 1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.897 -3.434 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.505 -3.484 -1.485 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.738 -3.681 -1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.447 -2.404 -2.422 1.00 0.00 H new ATOM 436 N LEU A 28 5.899 0.761 -1.348 1.00 0.00 N ATOM 437 CA LEU A 28 6.034 1.746 -2.381 1.00 0.00 C ATOM 438 C LEU A 28 6.815 1.117 -3.534 1.00 0.00 C ATOM 439 O LEU A 28 7.745 0.347 -3.289 1.00 0.00 O ATOM 440 CB LEU A 28 6.821 2.944 -1.827 1.00 0.00 C ATOM 441 CG LEU A 28 6.915 4.184 -2.714 1.00 0.00 C ATOM 442 CD1 LEU A 28 5.567 4.872 -2.810 1.00 0.00 C ATOM 443 CD2 LEU A 28 7.973 5.140 -2.193 1.00 0.00 C ATOM 0 H LEU A 28 6.488 0.937 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 28 5.056 2.082 -2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.367 3.238 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.834 2.610 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 28 7.210 3.868 -3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.653 5.753 -3.446 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.838 4.185 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.240 5.173 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.022 6.016 -2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.715 5.451 -1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.942 4.641 -2.184 1.00 0.00 H new ATOM 455 N PRO A 29 6.429 1.375 -4.786 1.00 0.00 N ATOM 456 CA PRO A 29 7.178 0.900 -5.948 1.00 0.00 C ATOM 457 C PRO A 29 8.600 1.469 -5.940 1.00 0.00 C ATOM 458 O PRO A 29 8.854 2.528 -5.348 1.00 0.00 O ATOM 459 CB PRO A 29 6.401 1.463 -7.138 1.00 0.00 C ATOM 460 CG PRO A 29 5.049 1.762 -6.612 1.00 0.00 C ATOM 461 CD PRO A 29 5.240 2.135 -5.172 1.00 0.00 C ATOM 0 HA PRO A 29 7.272 -0.186 -5.970 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.878 2.361 -7.531 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.355 0.743 -7.955 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.585 2.577 -7.168 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.393 0.897 -6.707 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.390 3.208 -5.050 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.375 1.864 -4.567 1.00 0.00 H new ATOM 469 N GLU A 30 9.512 0.801 -6.599 1.00 0.00 N ATOM 470 CA GLU A 30 10.908 1.213 -6.603 1.00 0.00 C ATOM 471 C GLU A 30 11.110 2.489 -7.419 1.00 0.00 C ATOM 472 O GLU A 30 12.088 3.212 -7.224 1.00 0.00 O ATOM 473 CB GLU A 30 11.807 0.083 -7.125 1.00 0.00 C ATOM 474 CG GLU A 30 11.733 -1.206 -6.303 1.00 0.00 C ATOM 475 CD GLU A 30 12.241 -1.061 -4.884 1.00 0.00 C ATOM 476 OE1 GLU A 30 11.632 -0.319 -4.084 1.00 0.00 O ATOM 477 OE2 GLU A 30 13.217 -1.732 -4.524 1.00 0.00 O ATOM 0 H GLU A 30 9.319 -0.038 -7.146 1.00 0.00 H new ATOM 0 HA GLU A 30 11.193 1.430 -5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.531 -0.140 -8.156 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.839 0.432 -7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.698 -1.548 -6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 30 12.311 -1.980 -6.808 1.00 0.00 H new ATOM 484 N THR A 31 10.174 2.772 -8.300 1.00 0.00 N ATOM 485 CA THR A 31 10.252 3.937 -9.157 1.00 0.00 C ATOM 486 C THR A 31 9.612 5.178 -8.468 1.00 0.00 C ATOM 487 O THR A 31 9.738 6.316 -8.952 1.00 0.00 O ATOM 488 CB THR A 31 9.531 3.640 -10.484 1.00 0.00 C ATOM 489 OG1 THR A 31 9.832 2.283 -10.872 1.00 0.00 O ATOM 490 CG2 THR A 31 10.021 4.569 -11.588 1.00 0.00 C ATOM 0 H THR A 31 9.340 2.203 -8.442 1.00 0.00 H new ATOM 0 HA THR A 31 11.301 4.162 -9.350 1.00 0.00 H new ATOM 0 HB THR A 31 8.460 3.788 -10.343 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.379 2.076 -11.716 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.497 4.340 -12.516 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.825 5.604 -11.307 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.092 4.429 -11.732 1.00 0.00 H new ATOM 498 N GLY A 32 8.945 4.958 -7.346 1.00 0.00 N ATOM 499 CA GLY A 32 8.323 6.050 -6.632 1.00 0.00 C ATOM 500 C GLY A 32 6.826 5.903 -6.579 1.00 0.00 C ATOM 501 O GLY A 32 6.321 4.795 -6.472 1.00 0.00 O ATOM 0 H GLY A 32 8.824 4.041 -6.917 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.720 6.094 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.579 6.993 -7.116 1.00 0.00 H new ATOM 505 N GLY A 33 6.121 7.006 -6.668 1.00 0.00 N ATOM 506 CA GLY A 33 4.684 6.971 -6.610 1.00 0.00 C ATOM 507 C GLY A 33 4.183 7.187 -5.203 1.00 0.00 C ATOM 508 O GLY A 33 4.829 7.895 -4.403 1.00 0.00 O ATOM 0 H GLY A 33 6.522 7.937 -6.781 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.273 7.739 -7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.327 6.010 -6.981 1.00 0.00 H new ATOM 512 N GLY A 34 3.063 6.591 -4.883 1.00 0.00 N ATOM 513 CA GLY A 34 2.506 6.717 -3.568 1.00 0.00 C ATOM 514 C GLY A 34 1.036 6.429 -3.568 1.00 0.00 C ATOM 515 O GLY A 34 0.625 5.281 -3.815 1.00 0.00 O ATOM 0 H GLY A 34 2.519 6.011 -5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.013 6.031 -2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.681 7.725 -3.192 1.00 0.00 H new TER 519 GLY A 34