USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 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 H2 : 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 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-2.9!) USER MOD Single : A 6 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.28) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -34:sc= 0.274 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.33 K(o=0.33,f=-10!) USER MOD Single : A 24 ASN : amide:sc= 0.00393 X(o=0.0039,f=-0.28) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= -0.0196 (180deg=-0.121) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0146 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.006 7.681 -2.426 1.00 0.00 N ATOM 2 CA CYS A 1 -0.632 6.383 -2.436 1.00 0.00 C ATOM 3 C CYS A 1 -0.948 5.985 -0.994 1.00 0.00 C ATOM 4 O CYS A 1 -0.793 6.805 -0.081 1.00 0.00 O ATOM 5 CB CYS A 1 0.313 5.351 -3.088 1.00 0.00 C ATOM 6 SG CYS A 1 -0.448 3.722 -3.424 1.00 0.00 S ATOM 0 H3 CYS A 1 0.216 7.967 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.555 6.414 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.687 5.762 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.175 5.207 -2.437 1.00 0.00 H new ATOM 11 N ARG A 2 -1.409 4.759 -0.797 1.00 0.00 N ATOM 12 CA ARG A 2 -1.659 4.200 0.543 1.00 0.00 C ATOM 13 C ARG A 2 -0.366 4.197 1.395 1.00 0.00 C ATOM 14 O ARG A 2 0.755 4.300 0.855 1.00 0.00 O ATOM 15 CB ARG A 2 -2.193 2.759 0.440 1.00 0.00 C ATOM 16 CG ARG A 2 -3.692 2.585 0.136 1.00 0.00 C ATOM 17 CD ARG A 2 -4.172 3.228 -1.160 1.00 0.00 C ATOM 18 NE ARG A 2 -5.542 2.794 -1.464 1.00 0.00 N ATOM 19 CZ ARG A 2 -6.397 3.355 -2.330 1.00 0.00 C ATOM 20 NH1 ARG A 2 -6.101 4.488 -2.939 1.00 0.00 N ATOM 21 NH2 ARG A 2 -7.557 2.756 -2.579 1.00 0.00 N ATOM 0 H ARG A 2 -1.624 4.114 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.404 4.832 1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.629 2.244 -0.337 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.978 2.251 1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.917 1.519 0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.265 3.003 0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.138 4.314 -1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.506 2.955 -1.979 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.880 1.974 -0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.211 4.949 -2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.763 4.902 -3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.788 1.879 -2.113 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.216 3.174 -3.236 1.00 0.00 H new ATOM 35 N ILE A 3 -0.514 4.094 2.712 1.00 0.00 N ATOM 36 CA ILE A 3 0.643 4.061 3.595 1.00 0.00 C ATOM 37 C ILE A 3 1.289 2.665 3.557 1.00 0.00 C ATOM 38 O ILE A 3 0.584 1.662 3.381 1.00 0.00 O ATOM 39 CB ILE A 3 0.303 4.459 5.072 1.00 0.00 C ATOM 40 CG1 ILE A 3 -0.704 3.487 5.707 1.00 0.00 C ATOM 41 CG2 ILE A 3 -0.208 5.895 5.135 1.00 0.00 C ATOM 42 CD1 ILE A 3 -1.008 3.766 7.167 1.00 0.00 C ATOM 0 H ILE A 3 -1.415 4.033 3.186 1.00 0.00 H new ATOM 0 HA ILE A 3 1.345 4.809 3.226 1.00 0.00 H new ATOM 0 HB ILE A 3 1.223 4.394 5.653 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.635 3.526 5.141 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.318 2.472 5.616 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.439 6.154 6.168 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.558 6.571 4.754 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.108 5.988 4.528 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.727 3.034 7.535 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.089 3.697 7.750 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.427 4.767 7.267 1.00 0.00 H new HETATM 54 N HYP A 4 2.619 2.566 3.752 1.00 0.00 N HETATM 55 CA HYP A 4 3.370 1.291 3.636 1.00 0.00 C HETATM 56 C HYP A 4 3.095 0.261 4.740 1.00 0.00 C HETATM 57 O HYP A 4 3.839 -0.709 4.885 1.00 0.00 O HETATM 58 CB HYP A 4 4.845 1.725 3.705 1.00 0.00 C HETATM 59 CG HYP A 4 4.819 3.195 3.510 1.00 0.00 C HETATM 60 CD HYP A 4 3.526 3.667 4.084 1.00 0.00 C HETATM 61 OD1 HYP A 4 4.826 3.508 2.125 1.00 0.00 O HETATM 0 HD23 HYP A 4 3.203 4.608 3.640 1.00 0.00 H new HETATM 0 HD22 HYP A 4 3.593 3.829 5.160 1.00 0.00 H new HETATM 0 HG HYP A 4 5.685 3.661 3.981 1.00 0.00 H new HETATM 0 HD1 HYP A 4 4.807 4.481 2.009 1.00 0.00 H new HETATM 0 HB3 HYP A 4 5.290 1.461 4.664 1.00 0.00 H new HETATM 0 HB2 HYP A 4 5.438 1.234 2.933 1.00 0.00 H new HETATM 0 HA HYP A 4 3.073 0.780 2.720 1.00 0.00 H new ATOM 69 N ASN A 5 2.051 0.447 5.504 1.00 0.00 N ATOM 70 CA ASN A 5 1.751 -0.486 6.586 1.00 0.00 C ATOM 71 C ASN A 5 0.444 -1.194 6.372 1.00 0.00 C ATOM 72 O ASN A 5 0.056 -2.041 7.176 1.00 0.00 O ATOM 73 CB ASN A 5 1.766 0.184 7.975 1.00 0.00 C ATOM 74 CG ASN A 5 3.147 0.598 8.464 1.00 0.00 C ATOM 75 OD1 ASN A 5 4.042 0.928 7.679 1.00 0.00 O ATOM 76 ND2 ASN A 5 3.327 0.612 9.755 1.00 0.00 N ATOM 0 H ASN A 5 1.395 1.222 5.409 1.00 0.00 H new ATOM 0 HA ASN A 5 2.553 -1.223 6.565 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.126 1.066 7.945 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.329 -0.503 8.700 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.226 0.901 10.142 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.569 0.334 10.379 1.00 0.00 H new ATOM 83 N GLN A 6 -0.229 -0.878 5.298 1.00 0.00 N ATOM 84 CA GLN A 6 -1.506 -1.502 5.021 1.00 0.00 C ATOM 85 C GLN A 6 -1.288 -2.879 4.446 1.00 0.00 C ATOM 86 O GLN A 6 -0.290 -3.111 3.784 1.00 0.00 O ATOM 87 CB GLN A 6 -2.324 -0.659 4.053 1.00 0.00 C ATOM 88 CG GLN A 6 -2.658 0.721 4.576 1.00 0.00 C ATOM 89 CD GLN A 6 -3.428 0.678 5.879 1.00 0.00 C ATOM 90 OE1 GLN A 6 -2.846 0.691 6.974 1.00 0.00 O ATOM 91 NE2 GLN A 6 -4.723 0.618 5.784 1.00 0.00 N ATOM 0 H GLN A 6 0.078 -0.198 4.602 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.060 -1.583 5.956 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.773 -0.559 3.118 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.251 -1.184 3.822 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.736 1.284 4.721 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.244 1.257 3.829 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.167 0.609 4.866 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.295 0.580 6.628 1.00 0.00 H new ATOM 100 N LYS A 7 -2.176 -3.796 4.728 1.00 0.00 N ATOM 101 CA LYS A 7 -2.068 -5.106 4.155 1.00 0.00 C ATOM 102 C LYS A 7 -2.775 -5.225 2.814 1.00 0.00 C ATOM 103 O LYS A 7 -3.751 -4.509 2.535 1.00 0.00 O ATOM 104 CB LYS A 7 -2.433 -6.256 5.147 1.00 0.00 C ATOM 105 CG LYS A 7 -3.724 -6.150 6.019 1.00 0.00 C ATOM 106 CD LYS A 7 -5.048 -6.152 5.240 1.00 0.00 C ATOM 107 CE LYS A 7 -5.529 -4.751 4.916 1.00 0.00 C ATOM 108 NZ LYS A 7 -6.773 -4.756 4.123 1.00 0.00 N ATOM 0 H LYS A 7 -2.975 -3.659 5.347 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.007 -5.242 3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.508 -7.175 4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.590 -6.378 5.828 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.735 -6.982 6.723 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.670 -5.234 6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.921 -6.713 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.809 -6.669 5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.694 -4.202 5.843 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.752 -4.221 4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.063 -3.777 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.611 -5.256 3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.523 -5.238 4.657 1.00 0.00 H new ATOM 122 N CYS A 8 -2.251 -6.063 1.986 1.00 0.00 N ATOM 123 CA CYS A 8 -2.810 -6.353 0.701 1.00 0.00 C ATOM 124 C CYS A 8 -2.570 -7.817 0.386 1.00 0.00 C ATOM 125 O CYS A 8 -1.524 -8.370 0.727 1.00 0.00 O ATOM 126 CB CYS A 8 -2.197 -5.433 -0.363 1.00 0.00 C ATOM 127 SG CYS A 8 -0.377 -5.337 -0.313 1.00 0.00 S ATOM 0 H CYS A 8 -1.397 -6.583 2.186 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.884 -6.168 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.504 -5.782 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.606 -4.430 -0.239 1.00 0.00 H new ATOM 132 N PHE A 9 -3.530 -8.447 -0.220 1.00 0.00 N ATOM 133 CA PHE A 9 -3.449 -9.859 -0.519 1.00 0.00 C ATOM 134 C PHE A 9 -3.538 -10.044 -2.021 1.00 0.00 C ATOM 135 O PHE A 9 -3.816 -9.080 -2.727 1.00 0.00 O ATOM 136 CB PHE A 9 -4.555 -10.630 0.224 1.00 0.00 C ATOM 137 CG PHE A 9 -4.461 -10.536 1.735 1.00 0.00 C ATOM 138 CD1 PHE A 9 -3.692 -11.441 2.448 1.00 0.00 C ATOM 139 CD2 PHE A 9 -5.142 -9.547 2.441 1.00 0.00 C ATOM 140 CE1 PHE A 9 -3.599 -11.368 3.824 1.00 0.00 C ATOM 141 CE2 PHE A 9 -5.051 -9.472 3.817 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.279 -10.382 4.509 1.00 0.00 C ATOM 0 H PHE A 9 -4.396 -8.003 -0.525 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.497 -10.263 -0.175 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.526 -10.250 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.512 -11.679 -0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.157 -12.216 1.920 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.748 -8.831 1.906 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.994 -12.082 4.363 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.585 -8.700 4.352 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.207 -10.323 5.585 1.00 0.00 H new ATOM 152 N GLN A 10 -3.321 -11.258 -2.508 1.00 0.00 N ATOM 153 CA GLN A 10 -3.283 -11.544 -3.965 1.00 0.00 C ATOM 154 C GLN A 10 -4.529 -11.073 -4.690 1.00 0.00 C ATOM 155 O GLN A 10 -4.451 -10.540 -5.785 1.00 0.00 O ATOM 156 CB GLN A 10 -3.116 -13.029 -4.237 1.00 0.00 C ATOM 157 CG GLN A 10 -1.838 -13.627 -3.702 1.00 0.00 C ATOM 158 CD GLN A 10 -1.791 -15.112 -3.927 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.316 -15.585 -4.955 1.00 0.00 O ATOM 160 NE2 GLN A 10 -2.288 -15.858 -2.990 1.00 0.00 N ATOM 0 H GLN A 10 -3.165 -12.078 -1.922 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.423 -10.991 -4.343 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.961 -13.562 -3.801 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.156 -13.194 -5.314 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.983 -13.157 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.754 -13.416 -2.636 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.675 -15.430 -2.149 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.292 -16.873 -3.094 1.00 0.00 H new ATOM 169 N HIS A 11 -5.661 -11.280 -4.093 1.00 0.00 N ATOM 170 CA HIS A 11 -6.905 -10.903 -4.721 1.00 0.00 C ATOM 171 C HIS A 11 -7.482 -9.663 -4.070 1.00 0.00 C ATOM 172 O HIS A 11 -8.546 -9.176 -4.448 1.00 0.00 O ATOM 173 CB HIS A 11 -7.908 -12.067 -4.703 1.00 0.00 C ATOM 174 CG HIS A 11 -7.414 -13.301 -5.418 1.00 0.00 C ATOM 175 ND1 HIS A 11 -7.154 -13.351 -6.771 1.00 0.00 N ATOM 176 CD2 HIS A 11 -7.103 -14.531 -4.936 1.00 0.00 C ATOM 177 CE1 HIS A 11 -6.709 -14.573 -7.071 1.00 0.00 C ATOM 178 NE2 HIS A 11 -6.658 -15.338 -5.987 1.00 0.00 N ATOM 0 H HIS A 11 -5.758 -11.707 -3.172 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.700 -10.665 -5.765 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -8.136 -12.323 -3.668 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.840 -11.739 -5.163 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.186 -14.838 -3.904 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.428 -14.896 -8.062 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.357 -16.311 -5.933 1.00 0.00 H new ATOM 186 N LEU A 12 -6.744 -9.121 -3.134 1.00 0.00 N ATOM 187 CA LEU A 12 -7.162 -7.951 -2.404 1.00 0.00 C ATOM 188 C LEU A 12 -6.108 -6.882 -2.541 1.00 0.00 C ATOM 189 O LEU A 12 -5.290 -6.655 -1.634 1.00 0.00 O ATOM 190 CB LEU A 12 -7.415 -8.264 -0.928 1.00 0.00 C ATOM 191 CG LEU A 12 -8.503 -9.290 -0.619 1.00 0.00 C ATOM 192 CD1 LEU A 12 -8.539 -9.575 0.865 1.00 0.00 C ATOM 193 CD2 LEU A 12 -9.852 -8.777 -1.077 1.00 0.00 C ATOM 0 H LEU A 12 -5.831 -9.481 -2.856 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.104 -7.599 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.481 -8.617 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.672 -7.333 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.276 -10.212 -1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.318 -10.308 1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.574 -9.969 1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.751 -8.654 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.619 -9.518 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.082 -7.846 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.827 -8.597 -2.152 1.00 0.00 H new ATOM 205 N ASP A 13 -6.080 -6.288 -3.692 1.00 0.00 N ATOM 206 CA ASP A 13 -5.114 -5.268 -4.004 1.00 0.00 C ATOM 207 C ASP A 13 -5.737 -3.912 -3.865 1.00 0.00 C ATOM 208 O ASP A 13 -6.664 -3.563 -4.609 1.00 0.00 O ATOM 209 CB ASP A 13 -4.563 -5.413 -5.430 1.00 0.00 C ATOM 210 CG ASP A 13 -3.645 -6.595 -5.647 1.00 0.00 C ATOM 211 OD1 ASP A 13 -2.416 -6.448 -5.441 1.00 0.00 O ATOM 212 OD2 ASP A 13 -4.112 -7.649 -6.117 1.00 0.00 O ATOM 0 H ASP A 13 -6.729 -6.495 -4.451 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.288 -5.383 -3.302 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.402 -5.493 -6.121 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.024 -4.502 -5.689 1.00 0.00 H new ATOM 217 N ASP A 14 -5.274 -3.153 -2.912 1.00 0.00 N ATOM 218 CA ASP A 14 -5.769 -1.790 -2.724 1.00 0.00 C ATOM 219 C ASP A 14 -4.665 -0.782 -3.033 1.00 0.00 C ATOM 220 O ASP A 14 -4.906 0.410 -3.173 1.00 0.00 O ATOM 221 CB ASP A 14 -6.341 -1.591 -1.299 1.00 0.00 C ATOM 222 CG ASP A 14 -6.916 -0.196 -1.052 1.00 0.00 C ATOM 223 OD1 ASP A 14 -7.953 0.170 -1.656 1.00 0.00 O ATOM 224 OD2 ASP A 14 -6.358 0.553 -0.230 1.00 0.00 O ATOM 0 H ASP A 14 -4.556 -3.441 -2.247 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.589 -1.620 -3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.122 -2.331 -1.125 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.552 -1.782 -0.571 1.00 0.00 H new ATOM 229 N CYS A 15 -3.454 -1.276 -3.193 1.00 0.00 N ATOM 230 CA CYS A 15 -2.317 -0.423 -3.485 1.00 0.00 C ATOM 231 C CYS A 15 -2.404 0.095 -4.903 1.00 0.00 C ATOM 232 O CYS A 15 -2.750 -0.654 -5.820 1.00 0.00 O ATOM 233 CB CYS A 15 -1.028 -1.185 -3.296 1.00 0.00 C ATOM 234 SG CYS A 15 -0.886 -1.923 -1.671 1.00 0.00 S ATOM 0 H CYS A 15 -3.230 -2.269 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.332 0.422 -2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.960 -1.967 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.187 -0.511 -3.458 1.00 0.00 H new ATOM 239 N CYS A 16 -2.062 1.355 -5.076 1.00 0.00 N ATOM 240 CA CYS A 16 -2.160 2.058 -6.350 1.00 0.00 C ATOM 241 C CYS A 16 -1.423 1.314 -7.465 1.00 0.00 C ATOM 242 O CYS A 16 -1.955 1.096 -8.533 1.00 0.00 O ATOM 243 CB CYS A 16 -1.558 3.435 -6.184 1.00 0.00 C ATOM 244 SG CYS A 16 -2.017 4.195 -4.607 1.00 0.00 S ATOM 0 H CYS A 16 -1.699 1.937 -4.321 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.211 2.122 -6.632 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.472 3.365 -6.250 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.887 4.075 -7.003 1.00 0.00 H new ATOM 249 N SER A 17 -0.212 0.879 -7.174 1.00 0.00 N ATOM 250 CA SER A 17 0.603 0.185 -8.151 1.00 0.00 C ATOM 251 C SER A 17 0.552 -1.335 -7.879 1.00 0.00 C ATOM 252 O SER A 17 1.329 -2.103 -8.435 1.00 0.00 O ATOM 253 CB SER A 17 2.051 0.731 -8.060 1.00 0.00 C ATOM 254 OG SER A 17 2.889 0.235 -9.089 1.00 0.00 O ATOM 0 H SER A 17 0.231 0.995 -6.263 1.00 0.00 H new ATOM 0 HA SER A 17 0.227 0.355 -9.160 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.028 1.820 -8.109 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.475 0.465 -7.092 1.00 0.00 H new ATOM 0 HG SER A 17 2.632 -0.686 -9.305 1.00 0.00 H new ATOM 260 N ARG A 18 -0.416 -1.749 -7.029 1.00 0.00 N ATOM 261 CA ARG A 18 -0.592 -3.149 -6.582 1.00 0.00 C ATOM 262 C ARG A 18 0.707 -3.744 -6.034 1.00 0.00 C ATOM 263 O ARG A 18 0.926 -4.953 -6.078 1.00 0.00 O ATOM 264 CB ARG A 18 -1.127 -4.002 -7.712 1.00 0.00 C ATOM 265 CG ARG A 18 -2.480 -3.560 -8.207 1.00 0.00 C ATOM 266 CD ARG A 18 -2.993 -4.504 -9.251 1.00 0.00 C ATOM 267 NE ARG A 18 -3.231 -5.846 -8.704 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.489 -6.957 -9.415 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.416 -6.952 -10.739 1.00 0.00 N ATOM 270 NH2 ARG A 18 -3.787 -8.079 -8.780 1.00 0.00 N ATOM 0 H ARG A 18 -1.105 -1.112 -6.630 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.316 -3.141 -5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.420 -3.979 -8.541 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.191 -5.037 -7.377 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.181 -3.515 -7.374 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.411 -2.554 -8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.920 -4.113 -9.670 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.275 -4.567 -10.068 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.197 -5.944 -7.689 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.161 -6.097 -11.232 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.615 -7.804 -11.264 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.819 -8.095 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.985 -8.928 -9.310 1.00 0.00 H new ATOM 284 N LYS A 19 1.525 -2.893 -5.457 1.00 0.00 N ATOM 285 CA LYS A 19 2.839 -3.271 -5.031 1.00 0.00 C ATOM 286 C LYS A 19 2.800 -3.680 -3.564 1.00 0.00 C ATOM 287 O LYS A 19 2.518 -2.859 -2.685 1.00 0.00 O ATOM 288 CB LYS A 19 3.784 -2.087 -5.256 1.00 0.00 C ATOM 289 CG LYS A 19 5.248 -2.457 -5.414 1.00 0.00 C ATOM 290 CD LYS A 19 6.084 -1.225 -5.715 1.00 0.00 C ATOM 291 CE LYS A 19 7.514 -1.584 -6.087 1.00 0.00 C ATOM 292 NZ LYS A 19 8.255 -2.240 -4.988 1.00 0.00 N ATOM 0 H LYS A 19 1.290 -1.918 -5.273 1.00 0.00 H new ATOM 0 HA LYS A 19 3.201 -4.123 -5.606 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.462 -1.549 -6.148 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.687 -1.399 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.608 -2.933 -4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.360 -3.184 -6.219 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.626 -0.667 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.090 -0.569 -4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.502 -2.245 -6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.044 -0.679 -6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.221 -2.459 -5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.295 -1.603 -4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.770 -3.120 -4.719 1.00 0.00 H new ATOM 306 N CYS A 20 3.051 -4.936 -3.324 1.00 0.00 N ATOM 307 CA CYS A 20 3.030 -5.508 -2.002 1.00 0.00 C ATOM 308 C CYS A 20 4.357 -6.185 -1.742 1.00 0.00 C ATOM 309 O CYS A 20 4.893 -6.869 -2.625 1.00 0.00 O ATOM 310 CB CYS A 20 1.896 -6.534 -1.887 1.00 0.00 C ATOM 311 SG CYS A 20 0.224 -5.859 -2.172 1.00 0.00 S ATOM 0 H CYS A 20 3.281 -5.608 -4.056 1.00 0.00 H new ATOM 0 HA CYS A 20 2.863 -4.720 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.076 -7.336 -2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.928 -6.981 -0.893 1.00 0.00 H new ATOM 316 N ASN A 21 4.899 -5.988 -0.562 1.00 0.00 N ATOM 317 CA ASN A 21 6.191 -6.568 -0.213 1.00 0.00 C ATOM 318 C ASN A 21 6.048 -8.002 0.313 1.00 0.00 C ATOM 319 O ASN A 21 4.953 -8.579 0.301 1.00 0.00 O ATOM 320 CB ASN A 21 6.973 -5.683 0.798 1.00 0.00 C ATOM 321 CG ASN A 21 6.308 -5.495 2.164 1.00 0.00 C ATOM 322 OD1 ASN A 21 5.542 -6.334 2.638 1.00 0.00 O ATOM 323 ND2 ASN A 21 6.626 -4.414 2.811 1.00 0.00 N ATOM 0 H ASN A 21 4.471 -5.431 0.178 1.00 0.00 H new ATOM 0 HA ASN A 21 6.773 -6.607 -1.134 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.959 -6.122 0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.127 -4.701 0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.238 -4.242 3.739 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.264 -3.737 2.391 1.00 0.00 H new ATOM 330 N ARG A 22 7.153 -8.551 0.816 1.00 0.00 N ATOM 331 CA ARG A 22 7.218 -9.932 1.311 1.00 0.00 C ATOM 332 C ARG A 22 6.371 -10.152 2.570 1.00 0.00 C ATOM 333 O ARG A 22 6.181 -11.276 3.003 1.00 0.00 O ATOM 334 CB ARG A 22 8.667 -10.334 1.593 1.00 0.00 C ATOM 335 CG ARG A 22 9.294 -9.637 2.787 1.00 0.00 C ATOM 336 CD ARG A 22 10.745 -10.027 2.948 1.00 0.00 C ATOM 337 NE ARG A 22 10.943 -11.476 3.116 1.00 0.00 N ATOM 338 CZ ARG A 22 12.124 -12.095 2.976 1.00 0.00 C ATOM 339 NH1 ARG A 22 13.217 -11.382 2.743 1.00 0.00 N ATOM 340 NH2 ARG A 22 12.211 -13.421 3.083 1.00 0.00 N ATOM 0 H ARG A 22 8.037 -8.049 0.894 1.00 0.00 H new ATOM 0 HA ARG A 22 6.805 -10.562 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.707 -11.411 1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.268 -10.123 0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.217 -8.557 2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.743 -9.894 3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.304 -9.690 2.075 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.160 -9.508 3.812 1.00 0.00 H new ATOM 0 HE ARG A 22 10.131 -12.045 3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 22 13.158 -10.366 2.671 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.117 -11.849 2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.375 -13.973 3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.114 -13.883 2.975 1.00 0.00 H new ATOM 354 N PHE A 23 5.881 -9.086 3.152 1.00 0.00 N ATOM 355 CA PHE A 23 5.059 -9.180 4.335 1.00 0.00 C ATOM 356 C PHE A 23 3.622 -8.856 3.984 1.00 0.00 C ATOM 357 O PHE A 23 2.788 -8.669 4.873 1.00 0.00 O ATOM 358 CB PHE A 23 5.546 -8.210 5.418 1.00 0.00 C ATOM 359 CG PHE A 23 6.944 -8.459 5.881 1.00 0.00 C ATOM 360 CD1 PHE A 23 7.263 -9.627 6.545 1.00 0.00 C ATOM 361 CD2 PHE A 23 7.942 -7.529 5.648 1.00 0.00 C ATOM 362 CE1 PHE A 23 8.546 -9.865 6.971 1.00 0.00 C ATOM 363 CE2 PHE A 23 9.231 -7.761 6.073 1.00 0.00 C ATOM 364 CZ PHE A 23 9.534 -8.931 6.737 1.00 0.00 C ATOM 0 H PHE A 23 6.039 -8.134 2.823 1.00 0.00 H new ATOM 0 HA PHE A 23 5.128 -10.197 4.720 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.478 -7.192 5.035 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.875 -8.273 6.275 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.494 -10.362 6.731 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.707 -6.612 5.128 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.782 -10.783 7.489 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.003 -7.029 5.887 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.543 -9.116 7.073 1.00 0.00 H new ATOM 374 N ASN A 24 3.340 -8.781 2.674 1.00 0.00 N ATOM 375 CA ASN A 24 2.005 -8.433 2.145 1.00 0.00 C ATOM 376 C ASN A 24 1.597 -7.046 2.553 1.00 0.00 C ATOM 377 O ASN A 24 0.411 -6.718 2.612 1.00 0.00 O ATOM 378 CB ASN A 24 0.909 -9.450 2.525 1.00 0.00 C ATOM 379 CG ASN A 24 0.883 -10.677 1.636 1.00 0.00 C ATOM 380 OD1 ASN A 24 1.915 -11.144 1.136 1.00 0.00 O ATOM 381 ND2 ASN A 24 -0.301 -11.189 1.395 1.00 0.00 N ATOM 0 H ASN A 24 4.032 -8.960 1.946 1.00 0.00 H new ATOM 0 HA ASN A 24 2.102 -8.468 1.060 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.059 -9.764 3.558 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.063 -8.958 2.479 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.391 -11.997 0.779 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.131 -10.779 1.824 1.00 0.00 H new ATOM 388 N LYS A 25 2.578 -6.225 2.815 1.00 0.00 N ATOM 389 CA LYS A 25 2.329 -4.872 3.173 1.00 0.00 C ATOM 390 C LYS A 25 2.416 -4.041 1.937 1.00 0.00 C ATOM 391 O LYS A 25 3.209 -4.343 1.024 1.00 0.00 O ATOM 392 CB LYS A 25 3.313 -4.379 4.235 1.00 0.00 C ATOM 393 CG LYS A 25 3.341 -5.245 5.482 1.00 0.00 C ATOM 394 CD LYS A 25 1.979 -5.332 6.148 1.00 0.00 C ATOM 395 CE LYS A 25 1.995 -6.316 7.304 1.00 0.00 C ATOM 396 NZ LYS A 25 2.958 -5.934 8.354 1.00 0.00 N ATOM 0 H LYS A 25 3.565 -6.482 2.784 1.00 0.00 H new ATOM 0 HA LYS A 25 1.334 -4.790 3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.313 -4.344 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.051 -3.359 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.680 -6.247 5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.064 -4.839 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.685 -4.347 6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.232 -5.639 5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.997 -6.381 7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.245 -7.309 6.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.826 -6.545 9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.927 -6.045 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.801 -4.942 8.625 1.00 0.00 H new ATOM 410 N CYS A 26 1.610 -3.043 1.901 1.00 0.00 N ATOM 411 CA CYS A 26 1.502 -2.164 0.781 1.00 0.00 C ATOM 412 C CYS A 26 2.743 -1.316 0.721 1.00 0.00 C ATOM 413 O CYS A 26 3.223 -0.864 1.754 1.00 0.00 O ATOM 414 CB CYS A 26 0.273 -1.275 0.974 1.00 0.00 C ATOM 415 SG CYS A 26 -0.256 -0.397 -0.515 1.00 0.00 S ATOM 0 H CYS A 26 0.986 -2.803 2.671 1.00 0.00 H new ATOM 0 HA CYS A 26 1.399 -2.728 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.553 -1.890 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.487 -0.545 1.755 1.00 0.00 H new ATOM 420 N VAL A 27 3.306 -1.143 -0.443 1.00 0.00 N ATOM 421 CA VAL A 27 4.471 -0.315 -0.567 1.00 0.00 C ATOM 422 C VAL A 27 4.314 0.700 -1.674 1.00 0.00 C ATOM 423 O VAL A 27 3.779 0.400 -2.758 1.00 0.00 O ATOM 424 CB VAL A 27 5.813 -1.114 -0.723 1.00 0.00 C ATOM 425 CG1 VAL A 27 6.156 -1.851 0.555 1.00 0.00 C ATOM 426 CG2 VAL A 27 5.749 -2.101 -1.874 1.00 0.00 C ATOM 0 H VAL A 27 2.979 -1.562 -1.314 1.00 0.00 H new ATOM 0 HA VAL A 27 4.549 0.213 0.384 1.00 0.00 H new ATOM 0 HB VAL A 27 6.593 -0.384 -0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.090 -2.397 0.421 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.268 -1.135 1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.357 -2.552 0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.697 -2.634 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.944 -2.815 -1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.560 -1.564 -2.804 1.00 0.00 H new ATOM 436 N LEU A 28 4.732 1.901 -1.383 1.00 0.00 N ATOM 437 CA LEU A 28 4.730 2.979 -2.332 1.00 0.00 C ATOM 438 C LEU A 28 5.853 2.706 -3.322 1.00 0.00 C ATOM 439 O LEU A 28 6.992 2.415 -2.897 1.00 0.00 O ATOM 440 CB LEU A 28 4.982 4.318 -1.599 1.00 0.00 C ATOM 441 CG LEU A 28 5.098 5.588 -2.465 1.00 0.00 C ATOM 442 CD1 LEU A 28 3.749 6.029 -2.998 1.00 0.00 C ATOM 443 CD2 LEU A 28 5.758 6.712 -1.690 1.00 0.00 C ATOM 0 H LEU A 28 5.090 2.162 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 28 3.771 3.048 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.172 4.469 -0.885 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.901 4.219 -1.022 1.00 0.00 H new ATOM 0 HG LEU A 28 5.727 5.341 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.873 6.927 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.322 5.235 -3.610 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.081 6.243 -2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.829 7.597 -2.322 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.163 6.943 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.758 6.404 -1.383 1.00 0.00 H new ATOM 455 N PRO A 29 5.563 2.730 -4.636 1.00 0.00 N ATOM 456 CA PRO A 29 6.568 2.494 -5.666 1.00 0.00 C ATOM 457 C PRO A 29 7.715 3.499 -5.581 1.00 0.00 C ATOM 458 O PRO A 29 7.568 4.591 -5.007 1.00 0.00 O ATOM 459 CB PRO A 29 5.797 2.664 -6.982 1.00 0.00 C ATOM 460 CG PRO A 29 4.561 3.404 -6.615 1.00 0.00 C ATOM 461 CD PRO A 29 4.238 2.984 -5.219 1.00 0.00 C ATOM 0 HA PRO A 29 7.032 1.513 -5.565 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.385 3.217 -7.714 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.560 1.698 -7.428 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.718 4.481 -6.673 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.744 3.163 -7.295 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.701 3.763 -4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.611 2.093 -5.200 1.00 0.00 H new ATOM 469 N GLU A 30 8.829 3.159 -6.188 1.00 0.00 N ATOM 470 CA GLU A 30 10.031 3.971 -6.119 1.00 0.00 C ATOM 471 C GLU A 30 9.885 5.269 -6.905 1.00 0.00 C ATOM 472 O GLU A 30 10.721 6.168 -6.808 1.00 0.00 O ATOM 473 CB GLU A 30 11.234 3.173 -6.592 1.00 0.00 C ATOM 474 CG GLU A 30 11.502 1.929 -5.756 1.00 0.00 C ATOM 475 CD GLU A 30 11.771 2.256 -4.309 1.00 0.00 C ATOM 476 OE1 GLU A 30 12.886 2.692 -3.990 1.00 0.00 O ATOM 477 OE2 GLU A 30 10.868 2.082 -3.456 1.00 0.00 O ATOM 0 H GLU A 30 8.931 2.311 -6.745 1.00 0.00 H new ATOM 0 HA GLU A 30 10.188 4.249 -5.077 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.079 2.878 -7.630 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.116 3.813 -6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.645 1.259 -5.821 1.00 0.00 H new ATOM 0 HG3 GLU A 30 12.357 1.394 -6.170 1.00 0.00 H new ATOM 484 N THR A 31 8.815 5.366 -7.654 1.00 0.00 N ATOM 485 CA THR A 31 8.488 6.538 -8.403 1.00 0.00 C ATOM 486 C THR A 31 8.083 7.677 -7.457 1.00 0.00 C ATOM 487 O THR A 31 8.315 8.849 -7.740 1.00 0.00 O ATOM 488 CB THR A 31 7.330 6.214 -9.351 1.00 0.00 C ATOM 489 OG1 THR A 31 6.300 5.581 -8.595 1.00 0.00 O ATOM 490 CG2 THR A 31 7.777 5.285 -10.473 1.00 0.00 C ATOM 0 H THR A 31 8.136 4.611 -7.757 1.00 0.00 H new ATOM 0 HA THR A 31 9.358 6.857 -8.977 1.00 0.00 H new ATOM 0 HB THR A 31 6.971 7.138 -9.804 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.547 5.366 -9.184 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.932 5.074 -11.129 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.571 5.763 -11.047 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.148 4.353 -10.047 1.00 0.00 H new ATOM 498 N GLY A 32 7.527 7.307 -6.310 1.00 0.00 N ATOM 499 CA GLY A 32 7.039 8.277 -5.372 1.00 0.00 C ATOM 500 C GLY A 32 5.579 8.562 -5.617 1.00 0.00 C ATOM 501 O GLY A 32 4.857 7.693 -6.139 1.00 0.00 O ATOM 0 H GLY A 32 7.408 6.337 -6.018 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.178 7.910 -4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.615 9.198 -5.460 1.00 0.00 H new ATOM 505 N GLY A 33 5.147 9.751 -5.281 1.00 0.00 N ATOM 506 CA GLY A 33 3.771 10.127 -5.484 1.00 0.00 C ATOM 507 C GLY A 33 2.931 9.871 -4.257 1.00 0.00 C ATOM 508 O GLY A 33 3.464 9.591 -3.173 1.00 0.00 O ATOM 0 H GLY A 33 5.730 10.477 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.718 11.184 -5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.363 9.569 -6.327 1.00 0.00 H new ATOM 512 N GLY A 34 1.639 9.978 -4.406 1.00 0.00 N ATOM 513 CA GLY A 34 0.748 9.745 -3.317 1.00 0.00 C ATOM 514 C GLY A 34 0.048 8.433 -3.481 1.00 0.00 C ATOM 515 O GLY A 34 -0.432 8.104 -4.583 1.00 0.00 O ATOM 0 H GLY A 34 1.182 10.228 -5.283 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.302 9.753 -2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.015 10.550 -3.261 1.00 0.00 H new TER 519 GLY A 34