USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 376 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: B 12 ABA HN2 : B 12 ABA N : B 11 LEU C :(H bumps) USER MOD NoAdj-H: B 12 ABA H : B 12 ABA N : B 11 LEU C :(H bumps) USER MOD Set 1.1: B 4 GLN : amide:sc= -0.483 K(o=-4.4,f=-0.26) USER MOD Set 1.2: B 5 HIS : no HD1:sc= -3.9! K(o=-4.4!,f=-2.9e-05) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.0823 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.0747 K(o=0.0076,f=-3.4!) USER MOD Single : A 1 GLY N :NH3+ 150:sc= -2.01! (180deg=-4.01!) USER MOD Single : A 5 GLN : amide:sc= -0.858 K(o=-0.86,f=-5.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0756 X(o=0.076,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -141:sc= -1.12 (180deg=-3.06!) USER MOD Single : B 3 ASN : amide:sc= 0.103 K(o=0.1,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.228 USER MOD Single : B 27 THR OG1 : rot 180:sc= -0.431 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0.00111 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.084 8.652 0.749 1.00 0.00 N ATOM 2 CA GLY A 1 -5.437 7.276 0.926 1.00 0.00 C ATOM 3 C GLY A 1 -4.486 6.769 -0.107 1.00 0.00 C ATOM 4 O GLY A 1 -3.637 7.492 -0.590 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.022 8.655 1.199 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.485 9.377 1.193 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.186 8.860 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.909 7.285 1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.242 6.546 1.014 1.00 0.00 H new ATOM 10 N ILE A 2 -4.597 5.514 -0.462 1.00 0.00 N ATOM 11 CA ILE A 2 -3.673 4.932 -1.487 1.00 0.00 C ATOM 12 C ILE A 2 -3.429 5.945 -2.609 1.00 0.00 C ATOM 13 O ILE A 2 -2.335 6.441 -2.786 1.00 0.00 O ATOM 14 CB ILE A 2 -4.289 3.663 -2.089 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.260 2.539 -1.059 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.483 3.238 -3.312 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.848 2.414 -0.491 1.00 0.00 C ATOM 0 H ILE A 2 -5.288 4.865 -0.086 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.728 4.687 -1.002 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.320 3.868 -2.378 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.970 2.745 -0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.564 1.599 -1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.920 2.336 -3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.499 4.037 -4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.453 3.037 -3.017 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.822 1.611 0.246 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.150 2.189 -1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.563 3.352 -0.016 1.00 0.00 H new ATOM 29 N VAL A 3 -4.441 6.244 -3.376 1.00 0.00 N ATOM 30 CA VAL A 3 -4.268 7.215 -4.497 1.00 0.00 C ATOM 31 C VAL A 3 -3.738 8.539 -3.955 1.00 0.00 C ATOM 32 O VAL A 3 -3.253 9.373 -4.693 1.00 0.00 O ATOM 33 CB VAL A 3 -5.613 7.460 -5.188 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.369 7.910 -6.629 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.433 6.170 -5.192 1.00 0.00 C ATOM 0 H VAL A 3 -5.380 5.859 -3.276 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.560 6.801 -5.215 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.160 8.234 -4.649 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.325 8.085 -7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.787 8.832 -6.629 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.821 7.135 -7.164 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.389 6.348 -5.684 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.888 5.394 -5.729 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.608 5.847 -4.166 1.00 0.00 H new ATOM 45 N GLU A 4 -3.834 8.751 -2.675 1.00 0.00 N ATOM 46 CA GLU A 4 -3.333 10.030 -2.106 1.00 0.00 C ATOM 47 C GLU A 4 -2.036 9.766 -1.325 1.00 0.00 C ATOM 48 O GLU A 4 -1.465 10.655 -0.728 1.00 0.00 O ATOM 49 CB GLU A 4 -4.399 10.624 -1.176 1.00 0.00 C ATOM 50 CG GLU A 4 -3.921 11.968 -0.618 1.00 0.00 C ATOM 51 CD GLU A 4 -4.745 13.096 -1.242 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.944 13.118 -1.026 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.160 13.920 -1.927 1.00 0.00 O ATOM 0 H GLU A 4 -4.235 8.099 -2.001 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.127 10.738 -2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.333 10.759 -1.721 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.604 9.934 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.026 11.983 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.863 12.110 -0.838 1.00 0.00 H new ATOM 60 N GLN A 5 -1.566 8.546 -1.314 1.00 0.00 N ATOM 61 CA GLN A 5 -0.316 8.246 -0.556 1.00 0.00 C ATOM 62 C GLN A 5 0.861 8.038 -1.514 1.00 0.00 C ATOM 63 O GLN A 5 1.670 8.920 -1.700 1.00 0.00 O ATOM 64 CB GLN A 5 -0.515 6.988 0.290 1.00 0.00 C ATOM 65 CG GLN A 5 -0.121 7.279 1.740 1.00 0.00 C ATOM 66 CD GLN A 5 -1.191 8.156 2.393 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.661 9.107 1.801 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.600 7.872 3.600 1.00 0.00 N ATOM 0 H GLN A 5 -1.989 7.751 -1.793 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.093 9.093 0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.555 6.666 0.242 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.090 6.172 -0.105 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.013 6.346 2.293 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.846 7.782 1.772 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.206 7.074 4.097 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.314 8.449 4.045 1.00 0.00 H new ATOM 77 N CYS A 6 0.977 6.881 -2.115 1.00 0.00 N ATOM 78 CA CYS A 6 2.130 6.655 -3.046 1.00 0.00 C ATOM 79 C CYS A 6 2.004 7.590 -4.239 1.00 0.00 C ATOM 80 O CYS A 6 2.986 7.974 -4.846 1.00 0.00 O ATOM 81 CB CYS A 6 2.153 5.234 -3.593 1.00 0.00 C ATOM 82 SG CYS A 6 1.455 4.060 -2.419 1.00 0.00 S ATOM 0 H CYS A 6 0.337 6.094 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 6 3.042 6.838 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.591 5.194 -4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.179 4.950 -3.826 1.00 0.00 H new ATOM 87 N CYS A 7 0.802 7.942 -4.595 1.00 0.00 N ATOM 88 CA CYS A 7 0.606 8.844 -5.758 1.00 0.00 C ATOM 89 C CYS A 7 1.216 10.200 -5.414 1.00 0.00 C ATOM 90 O CYS A 7 2.075 10.711 -6.106 1.00 0.00 O ATOM 91 CB CYS A 7 -0.894 9.023 -6.009 1.00 0.00 C ATOM 92 SG CYS A 7 -1.400 8.224 -7.556 1.00 0.00 S ATOM 0 H CYS A 7 -0.054 7.642 -4.129 1.00 0.00 H new ATOM 0 HA CYS A 7 1.077 8.425 -6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.458 8.600 -5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.134 10.085 -6.050 1.00 0.00 H new ATOM 97 N THR A 8 0.774 10.778 -4.332 1.00 0.00 N ATOM 98 CA THR A 8 1.313 12.095 -3.904 1.00 0.00 C ATOM 99 C THR A 8 2.630 11.867 -3.164 1.00 0.00 C ATOM 100 O THR A 8 3.671 12.360 -3.551 1.00 0.00 O ATOM 101 CB THR A 8 0.307 12.766 -2.964 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.792 13.253 -3.722 1.00 0.00 O ATOM 103 CG2 THR A 8 0.979 13.928 -2.230 1.00 0.00 C ATOM 0 H THR A 8 0.055 10.389 -3.722 1.00 0.00 H new ATOM 0 HA THR A 8 1.482 12.734 -4.771 1.00 0.00 H new ATOM 0 HB THR A 8 -0.046 12.039 -2.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.438 13.681 -3.123 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.259 14.402 -1.563 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.821 13.553 -1.648 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.337 14.659 -2.956 1.00 0.00 H new ATOM 111 N SER A 9 2.588 11.111 -2.102 1.00 0.00 N ATOM 112 CA SER A 9 3.828 10.831 -1.330 1.00 0.00 C ATOM 113 C SER A 9 4.261 9.384 -1.576 1.00 0.00 C ATOM 114 O SER A 9 3.827 8.749 -2.511 1.00 0.00 O ATOM 115 CB SER A 9 3.552 11.034 0.159 1.00 0.00 C ATOM 116 OG SER A 9 4.165 12.241 0.590 1.00 0.00 O ATOM 0 H SER A 9 1.743 10.673 -1.735 1.00 0.00 H new ATOM 0 HA SER A 9 4.621 11.508 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.478 11.074 0.339 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.940 10.191 0.731 1.00 0.00 H new ATOM 0 HG SER A 9 3.988 12.375 1.545 1.00 0.00 H new ATOM 122 N ILE A 10 5.123 8.867 -0.746 1.00 0.00 N ATOM 123 CA ILE A 10 5.594 7.460 -0.922 1.00 0.00 C ATOM 124 C ILE A 10 4.897 6.543 0.095 1.00 0.00 C ATOM 125 O ILE A 10 4.578 6.963 1.190 1.00 0.00 O ATOM 126 CB ILE A 10 7.102 7.416 -0.687 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.804 8.344 -1.706 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.590 5.974 -0.814 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.588 7.540 -2.753 1.00 0.00 C ATOM 0 H ILE A 10 5.525 9.359 0.052 1.00 0.00 H new ATOM 0 HA ILE A 10 5.358 7.119 -1.930 1.00 0.00 H new ATOM 0 HB ILE A 10 7.342 7.769 0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.061 8.966 -2.205 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.482 9.017 -1.180 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.667 5.938 -0.647 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.087 5.353 -0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.365 5.600 -1.813 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.068 8.224 -3.452 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.348 6.938 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.905 6.886 -3.296 1.00 0.00 H new ATOM 141 N CYS A 11 4.681 5.287 -0.229 1.00 0.00 N ATOM 142 CA CYS A 11 4.033 4.379 0.774 1.00 0.00 C ATOM 143 C CYS A 11 5.035 3.330 1.231 1.00 0.00 C ATOM 144 O CYS A 11 5.375 2.422 0.498 1.00 0.00 O ATOM 145 CB CYS A 11 2.824 3.638 0.192 1.00 0.00 C ATOM 146 SG CYS A 11 3.091 3.276 -1.550 1.00 0.00 S ATOM 0 H CYS A 11 4.919 4.859 -1.124 1.00 0.00 H new ATOM 0 HA CYS A 11 3.699 5.007 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.658 2.711 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.926 4.244 0.311 1.00 0.00 H new ATOM 151 N SER A 12 5.494 3.422 2.441 1.00 0.00 N ATOM 152 CA SER A 12 6.445 2.402 2.933 1.00 0.00 C ATOM 153 C SER A 12 5.731 1.053 2.908 1.00 0.00 C ATOM 154 O SER A 12 4.633 0.927 3.402 1.00 0.00 O ATOM 155 CB SER A 12 6.869 2.737 4.364 1.00 0.00 C ATOM 156 OG SER A 12 6.121 3.854 4.825 1.00 0.00 O ATOM 0 H SER A 12 5.253 4.156 3.107 1.00 0.00 H new ATOM 0 HA SER A 12 7.336 2.375 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.702 1.879 5.015 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.935 2.960 4.397 1.00 0.00 H new ATOM 0 HG SER A 12 6.389 4.071 5.742 1.00 0.00 H new ATOM 162 N LEU A 13 6.330 0.058 2.310 1.00 0.00 N ATOM 163 CA LEU A 13 5.668 -1.287 2.234 1.00 0.00 C ATOM 164 C LEU A 13 4.905 -1.569 3.534 1.00 0.00 C ATOM 165 O LEU A 13 3.922 -2.283 3.538 1.00 0.00 O ATOM 166 CB LEU A 13 6.668 -2.445 1.994 1.00 0.00 C ATOM 167 CG LEU A 13 8.127 -1.980 1.941 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.364 -1.174 0.665 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.458 -1.139 3.176 1.00 0.00 C ATOM 0 H LEU A 13 7.248 0.114 1.870 1.00 0.00 H new ATOM 0 HA LEU A 13 4.991 -1.246 1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.557 -3.183 2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.418 -2.944 1.058 1.00 0.00 H new ATOM 0 HG LEU A 13 8.781 -2.852 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.402 -0.845 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.152 -1.797 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.707 -0.304 0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.497 -0.814 3.127 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.806 -0.266 3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.307 -1.737 4.075 1.00 0.00 H new ATOM 181 N TYR A 14 5.339 -1.017 4.638 1.00 0.00 N ATOM 182 CA TYR A 14 4.618 -1.265 5.915 1.00 0.00 C ATOM 183 C TYR A 14 3.228 -0.660 5.821 1.00 0.00 C ATOM 184 O TYR A 14 2.259 -1.217 6.295 1.00 0.00 O ATOM 185 CB TYR A 14 5.383 -0.629 7.079 1.00 0.00 C ATOM 186 CG TYR A 14 4.876 -1.198 8.383 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.206 -2.510 8.752 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.072 -0.416 9.224 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.733 -3.039 9.961 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.600 -0.945 10.432 1.00 0.00 C ATOM 191 CZ TYR A 14 3.930 -2.256 10.801 1.00 0.00 C ATOM 192 OH TYR A 14 3.465 -2.777 11.990 1.00 0.00 O ATOM 0 H TYR A 14 6.156 -0.410 4.707 1.00 0.00 H new ATOM 0 HA TYR A 14 4.542 -2.338 6.090 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.451 -0.822 6.976 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.252 0.453 7.066 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.825 -3.113 8.104 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.817 0.594 8.940 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.987 -4.050 10.245 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.981 -0.342 11.080 1.00 0.00 H new ATOM 0 HH TYR A 14 2.924 -2.104 12.453 1.00 0.00 H new ATOM 202 N GLN A 15 3.122 0.470 5.196 1.00 0.00 N ATOM 203 CA GLN A 15 1.794 1.107 5.050 1.00 0.00 C ATOM 204 C GLN A 15 1.017 0.380 3.947 1.00 0.00 C ATOM 205 O GLN A 15 -0.188 0.228 4.033 1.00 0.00 O ATOM 206 CB GLN A 15 1.963 2.590 4.705 1.00 0.00 C ATOM 207 CG GLN A 15 2.611 3.315 5.886 1.00 0.00 C ATOM 208 CD GLN A 15 3.229 4.627 5.401 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.418 4.821 4.217 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.555 5.541 6.273 1.00 0.00 N ATOM 0 H GLN A 15 3.899 0.982 4.779 1.00 0.00 H new ATOM 0 HA GLN A 15 1.240 1.037 5.986 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.581 2.699 3.814 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.994 3.035 4.478 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.867 3.514 6.657 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.377 2.685 6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.396 5.377 7.267 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.969 6.419 5.961 1.00 0.00 H new ATOM 219 N LEU A 16 1.682 -0.112 2.922 1.00 0.00 N ATOM 220 CA LEU A 16 0.941 -0.843 1.879 1.00 0.00 C ATOM 221 C LEU A 16 0.750 -2.283 2.339 1.00 0.00 C ATOM 222 O LEU A 16 0.088 -3.072 1.696 1.00 0.00 O ATOM 223 CB LEU A 16 1.700 -0.796 0.551 1.00 0.00 C ATOM 224 CG LEU A 16 0.753 -0.646 -0.657 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.620 -0.094 -0.272 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.374 0.290 -1.687 1.00 0.00 C ATOM 0 H LEU A 16 2.689 -0.033 2.778 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.032 -0.377 1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.402 0.037 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.288 -1.707 0.438 1.00 0.00 H new ATOM 0 HG LEU A 16 0.612 -1.646 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.242 -0.011 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.096 -0.767 0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.502 0.890 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.701 0.392 -2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.540 1.268 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.326 -0.120 -2.024 1.00 0.00 H new ATOM 238 N GLU A 17 1.291 -2.618 3.484 1.00 0.00 N ATOM 239 CA GLU A 17 1.103 -3.985 4.023 1.00 0.00 C ATOM 240 C GLU A 17 -0.300 -4.066 4.619 1.00 0.00 C ATOM 241 O GLU A 17 -0.701 -5.075 5.163 1.00 0.00 O ATOM 242 CB GLU A 17 2.147 -4.261 5.107 1.00 0.00 C ATOM 243 CG GLU A 17 2.187 -5.762 5.405 1.00 0.00 C ATOM 244 CD GLU A 17 2.615 -5.983 6.857 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.241 -5.177 7.693 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.309 -6.954 7.108 1.00 0.00 O ATOM 0 H GLU A 17 1.855 -1.997 4.064 1.00 0.00 H new ATOM 0 HA GLU A 17 1.221 -4.726 3.233 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.128 -3.918 4.778 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.902 -3.706 6.013 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.206 -6.204 5.233 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.883 -6.259 4.730 1.00 0.00 H new ATOM 253 N ASN A 18 -1.056 -3.001 4.509 1.00 0.00 N ATOM 254 CA ASN A 18 -2.439 -3.015 5.056 1.00 0.00 C ATOM 255 C ASN A 18 -3.430 -3.087 3.896 1.00 0.00 C ATOM 256 O ASN A 18 -4.592 -2.763 4.034 1.00 0.00 O ATOM 257 CB ASN A 18 -2.683 -1.736 5.860 1.00 0.00 C ATOM 258 CG ASN A 18 -3.394 -2.082 7.169 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.953 -1.701 8.234 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.486 -2.796 7.133 1.00 0.00 N ATOM 0 H ASN A 18 -0.772 -2.128 4.065 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.571 -3.879 5.708 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.736 -1.239 6.069 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.287 -1.039 5.279 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.969 -3.034 8.000 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.857 -3.116 6.238 1.00 0.00 H new ATOM 267 N TYR A 19 -2.972 -3.504 2.746 1.00 0.00 N ATOM 268 CA TYR A 19 -3.878 -3.589 1.571 1.00 0.00 C ATOM 269 C TYR A 19 -3.803 -4.987 0.961 1.00 0.00 C ATOM 270 O TYR A 19 -3.985 -5.170 -0.226 1.00 0.00 O ATOM 271 CB TYR A 19 -3.465 -2.530 0.557 1.00 0.00 C ATOM 272 CG TYR A 19 -3.769 -1.177 1.155 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.926 -0.643 2.138 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.906 -0.469 0.748 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.216 0.602 2.710 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.198 0.776 1.323 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.352 1.311 2.302 1.00 0.00 C ATOM 278 OH TYR A 19 -4.642 2.534 2.871 1.00 0.00 O ATOM 0 H TYR A 19 -2.008 -3.789 2.572 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.909 -3.408 1.875 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.403 -2.616 0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.007 -2.665 -0.379 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.052 -1.192 2.455 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.558 -0.881 -0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.564 1.015 3.465 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.076 1.322 1.011 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.464 2.893 2.475 1.00 0.00 H new ATOM 288 N CYS A 20 -3.550 -5.980 1.772 1.00 0.00 N ATOM 289 CA CYS A 20 -3.482 -7.367 1.251 1.00 0.00 C ATOM 290 C CYS A 20 -4.681 -8.163 1.774 1.00 0.00 C ATOM 291 O CYS A 20 -5.100 -8.000 2.903 1.00 0.00 O ATOM 292 CB CYS A 20 -2.189 -8.035 1.715 1.00 0.00 C ATOM 293 SG CYS A 20 -0.804 -6.887 1.524 1.00 0.00 S ATOM 0 H CYS A 20 -3.388 -5.885 2.775 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.501 -7.343 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.280 -8.339 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.007 -8.939 1.134 1.00 0.00 H new ATOM 298 N ASN A 21 -5.240 -9.019 0.963 1.00 0.00 N ATOM 299 CA ASN A 21 -6.414 -9.820 1.414 1.00 0.00 C ATOM 300 C ASN A 21 -5.992 -10.748 2.557 1.00 0.00 C ATOM 301 O ASN A 21 -5.735 -11.908 2.285 1.00 0.00 O ATOM 302 CB ASN A 21 -6.939 -10.657 0.245 1.00 0.00 C ATOM 303 CG ASN A 21 -8.305 -10.124 -0.194 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.329 -10.640 0.206 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.363 -9.106 -1.008 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.936 -10.281 3.683 1.00 0.00 O ATOM 0 H ASN A 21 -4.934 -9.199 0.007 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.199 -9.149 1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.237 -10.618 -0.588 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.023 -11.702 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.268 -8.744 -1.308 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.503 -8.672 -1.344 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 11.396 -2.372 3.270 1.00 0.00 N ATOM 315 CA PHE B 1 12.386 -2.271 2.161 1.00 0.00 C ATOM 316 C PHE B 1 12.392 -0.845 1.609 1.00 0.00 C ATOM 317 O PHE B 1 12.192 0.111 2.331 1.00 0.00 O ATOM 318 CB PHE B 1 12.009 -3.250 1.045 1.00 0.00 C ATOM 319 CG PHE B 1 11.853 -4.636 1.621 1.00 0.00 C ATOM 320 CD1 PHE B 1 12.988 -5.389 1.950 1.00 0.00 C ATOM 321 CD2 PHE B 1 10.574 -5.171 1.822 1.00 0.00 C ATOM 322 CE1 PHE B 1 12.843 -6.677 2.482 1.00 0.00 C ATOM 323 CE2 PHE B 1 10.430 -6.459 2.353 1.00 0.00 C ATOM 324 CZ PHE B 1 11.564 -7.212 2.684 1.00 0.00 C ATOM 0 H1 PHE B 1 11.780 -2.976 4.024 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.203 -1.424 3.650 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.513 -2.787 2.910 1.00 0.00 H new ATOM 0 HA PHE B 1 13.378 -2.518 2.539 1.00 0.00 H new ATOM 0 HB2 PHE B 1 11.080 -2.936 0.570 1.00 0.00 H new ATOM 0 HB3 PHE B 1 12.778 -3.250 0.272 1.00 0.00 H new ATOM 0 HD1 PHE B 1 13.974 -4.977 1.794 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.699 -4.591 1.568 1.00 0.00 H new ATOM 0 HE1 PHE B 1 13.717 -7.258 2.736 1.00 0.00 H new ATOM 0 HE2 PHE B 1 9.444 -6.872 2.507 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.452 -8.205 3.095 1.00 0.00 H new ATOM 336 N VAL B 2 12.626 -0.692 0.333 1.00 0.00 N ATOM 337 CA VAL B 2 12.652 0.673 -0.258 1.00 0.00 C ATOM 338 C VAL B 2 11.227 1.211 -0.383 1.00 0.00 C ATOM 339 O VAL B 2 10.344 0.554 -0.899 1.00 0.00 O ATOM 340 CB VAL B 2 13.301 0.621 -1.644 1.00 0.00 C ATOM 341 CG1 VAL B 2 14.601 -0.180 -1.572 1.00 0.00 C ATOM 342 CG2 VAL B 2 12.343 -0.052 -2.630 1.00 0.00 C ATOM 0 H VAL B 2 12.800 -1.453 -0.323 1.00 0.00 H new ATOM 0 HA VAL B 2 13.230 1.332 0.390 1.00 0.00 H new ATOM 0 HB VAL B 2 13.518 1.635 -1.980 1.00 0.00 H new ATOM 0 HG11 VAL B 2 15.061 -0.216 -2.559 1.00 0.00 H new ATOM 0 HG12 VAL B 2 15.284 0.298 -0.870 1.00 0.00 H new ATOM 0 HG13 VAL B 2 14.385 -1.194 -1.235 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.804 -0.090 -3.617 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.126 -1.065 -2.292 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.416 0.519 -2.684 1.00 0.00 H new ATOM 352 N ASN B 3 11.004 2.409 0.077 1.00 0.00 N ATOM 353 CA ASN B 3 9.639 3.007 -0.023 1.00 0.00 C ATOM 354 C ASN B 3 9.514 3.733 -1.366 1.00 0.00 C ATOM 355 O ASN B 3 10.068 4.796 -1.564 1.00 0.00 O ATOM 356 CB ASN B 3 9.402 3.992 1.134 1.00 0.00 C ATOM 357 CG ASN B 3 10.729 4.606 1.589 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.575 3.920 2.129 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.949 5.878 1.395 1.00 0.00 N ATOM 0 H ASN B 3 11.706 3.003 0.519 1.00 0.00 H new ATOM 0 HA ASN B 3 8.890 2.218 0.040 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.719 4.780 0.816 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.927 3.476 1.968 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.830 6.295 1.696 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.240 6.455 0.942 1.00 0.00 H new ATOM 366 N GLN B 4 8.813 3.148 -2.301 1.00 0.00 N ATOM 367 CA GLN B 4 8.665 3.783 -3.645 1.00 0.00 C ATOM 368 C GLN B 4 7.282 4.437 -3.798 1.00 0.00 C ATOM 369 O GLN B 4 6.365 4.183 -3.033 1.00 0.00 O ATOM 370 CB GLN B 4 8.833 2.707 -4.721 1.00 0.00 C ATOM 371 CG GLN B 4 9.353 3.341 -6.015 1.00 0.00 C ATOM 372 CD GLN B 4 10.661 4.083 -5.735 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.675 5.293 -5.625 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.768 3.403 -5.616 1.00 0.00 N ATOM 0 H GLN B 4 8.334 2.254 -2.192 1.00 0.00 H new ATOM 0 HA GLN B 4 9.425 4.556 -3.752 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.528 1.941 -4.376 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.879 2.213 -4.906 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.515 2.571 -6.769 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.611 4.031 -6.417 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.755 2.387 -5.709 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.646 3.887 -5.430 1.00 0.00 H new ATOM 383 N HIS B 5 7.132 5.262 -4.805 1.00 0.00 N ATOM 384 CA HIS B 5 5.815 5.920 -5.067 1.00 0.00 C ATOM 385 C HIS B 5 5.181 5.280 -6.313 1.00 0.00 C ATOM 386 O HIS B 5 5.868 4.928 -7.249 1.00 0.00 O ATOM 387 CB HIS B 5 5.995 7.431 -5.285 1.00 0.00 C ATOM 388 CG HIS B 5 7.113 7.718 -6.259 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.597 8.999 -6.422 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.820 6.908 -7.108 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.564 8.933 -7.348 1.00 0.00 C ATOM 392 NE2 HIS B 5 8.735 7.674 -7.796 1.00 0.00 N ATOM 0 H HIS B 5 7.872 5.509 -5.462 1.00 0.00 H new ATOM 0 HA HIS B 5 5.165 5.779 -4.204 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.065 7.859 -5.659 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.208 7.915 -4.332 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.682 5.843 -7.220 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.135 9.783 -7.692 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.403 7.355 -8.498 1.00 0.00 H new ATOM 400 N LEU B 6 3.881 5.118 -6.338 1.00 0.00 N ATOM 401 CA LEU B 6 3.233 4.489 -7.535 1.00 0.00 C ATOM 402 C LEU B 6 1.807 5.041 -7.706 1.00 0.00 C ATOM 403 O LEU B 6 1.113 5.282 -6.738 1.00 0.00 O ATOM 404 CB LEU B 6 3.192 2.962 -7.377 1.00 0.00 C ATOM 405 CG LEU B 6 4.538 2.444 -6.894 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.659 2.712 -5.411 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.628 0.937 -7.149 1.00 0.00 C ATOM 0 H LEU B 6 3.244 5.391 -5.590 1.00 0.00 H new ATOM 0 HA LEU B 6 3.818 4.732 -8.422 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.412 2.684 -6.668 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.937 2.498 -8.330 1.00 0.00 H new ATOM 0 HG LEU B 6 5.343 2.947 -7.430 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.621 2.345 -5.052 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.589 3.784 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.855 2.200 -4.882 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.593 0.566 -6.803 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.829 0.428 -6.610 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.526 0.742 -8.217 1.00 0.00 H new ATOM 419 N CYS B 7 1.367 5.275 -8.926 1.00 0.00 N ATOM 420 CA CYS B 7 -0.003 5.847 -9.121 1.00 0.00 C ATOM 421 C CYS B 7 -0.954 4.861 -9.825 1.00 0.00 C ATOM 422 O CYS B 7 -1.723 4.183 -9.188 1.00 0.00 O ATOM 423 CB CYS B 7 0.097 7.128 -9.954 1.00 0.00 C ATOM 424 SG CYS B 7 0.099 8.577 -8.865 1.00 0.00 S ATOM 0 H CYS B 7 1.892 5.096 -9.782 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.414 6.057 -8.134 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.007 7.112 -10.553 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.741 7.186 -10.649 1.00 0.00 H new ATOM 429 N GLY B 8 -0.948 4.809 -11.134 1.00 0.00 N ATOM 430 CA GLY B 8 -1.895 3.892 -11.853 1.00 0.00 C ATOM 431 C GLY B 8 -1.602 2.430 -11.499 1.00 0.00 C ATOM 432 O GLY B 8 -1.472 2.074 -10.339 1.00 0.00 O ATOM 0 H GLY B 8 -0.333 5.357 -11.736 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.922 4.138 -11.585 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.803 4.037 -12.929 1.00 0.00 H new ATOM 436 N SER B 9 -1.486 1.574 -12.488 1.00 0.00 N ATOM 437 CA SER B 9 -1.177 0.144 -12.193 1.00 0.00 C ATOM 438 C SER B 9 -0.050 0.146 -11.173 1.00 0.00 C ATOM 439 O SER B 9 0.055 -0.714 -10.321 1.00 0.00 O ATOM 440 CB SER B 9 -0.723 -0.565 -13.469 1.00 0.00 C ATOM 441 OG SER B 9 -0.133 -1.813 -13.129 1.00 0.00 O ATOM 0 H SER B 9 -1.591 1.804 -13.476 1.00 0.00 H new ATOM 0 HA SER B 9 -2.054 -0.379 -11.812 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.572 -0.721 -14.134 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.006 0.055 -14.007 1.00 0.00 H new ATOM 0 HG SER B 9 0.158 -2.271 -13.945 1.00 0.00 H new ATOM 447 N ASP B 10 0.766 1.159 -11.245 1.00 0.00 N ATOM 448 CA ASP B 10 1.872 1.307 -10.279 1.00 0.00 C ATOM 449 C ASP B 10 1.306 1.066 -8.875 1.00 0.00 C ATOM 450 O ASP B 10 1.939 0.447 -8.043 1.00 0.00 O ATOM 451 CB ASP B 10 2.448 2.720 -10.431 1.00 0.00 C ATOM 452 CG ASP B 10 3.975 2.643 -10.461 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.502 2.092 -11.414 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.593 3.136 -9.532 1.00 0.00 O ATOM 0 H ASP B 10 0.707 1.898 -11.945 1.00 0.00 H new ATOM 0 HA ASP B 10 2.674 0.590 -10.454 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.078 3.179 -11.347 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.120 3.350 -9.604 1.00 0.00 H new ATOM 459 N LEU B 11 0.096 1.497 -8.618 1.00 0.00 N ATOM 460 CA LEU B 11 -0.514 1.228 -7.290 1.00 0.00 C ATOM 461 C LEU B 11 -0.788 -0.260 -7.242 1.00 0.00 C ATOM 462 O LEU B 11 -0.462 -0.952 -6.299 1.00 0.00 O ATOM 463 CB LEU B 11 -1.863 1.953 -7.169 1.00 0.00 C ATOM 464 CG LEU B 11 -2.021 2.696 -5.831 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.000 2.225 -4.789 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.861 4.196 -6.083 1.00 0.00 C ATOM 0 H LEU B 11 -0.489 2.020 -9.270 1.00 0.00 H new ATOM 0 HA LEU B 11 0.147 1.564 -6.491 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.963 2.664 -7.989 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.671 1.229 -7.275 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.011 2.480 -5.429 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.148 2.776 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.134 1.159 -4.604 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.009 2.405 -5.161 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.971 4.737 -5.143 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.873 4.391 -6.501 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.625 4.531 -6.785 1.00 0.00 H new HETATM 478 N ABA B 12 -1.381 -0.746 -8.293 1.00 0.00 N HETATM 479 CA ABA B 12 -1.688 -2.194 -8.387 1.00 0.00 C HETATM 480 C ABA B 12 -0.372 -2.969 -8.288 1.00 0.00 C HETATM 481 O ABA B 12 -0.354 -4.161 -8.049 1.00 0.00 O HETATM 482 CB ABA B 12 -2.348 -2.471 -9.745 1.00 0.00 C HETATM 483 CG ABA B 12 -3.268 -3.683 -9.650 1.00 0.00 C HETATM 0 HG3 ABA B 12 -4.045 -3.493 -8.910 1.00 0.00 H new HETATM 0 HG2 ABA B 12 -2.689 -4.557 -9.352 1.00 0.00 H new HETATM 0 HG1 ABA B 12 -3.729 -3.867 -10.621 1.00 0.00 H new HETATM 0 HB3 ABA B 12 -1.582 -2.646 -10.500 1.00 0.00 H new HETATM 0 HB2 ABA B 12 -2.917 -1.598 -10.065 1.00 0.00 H new HETATM 0 HA ABA B 12 -2.362 -2.500 -7.587 1.00 0.00 H new ATOM 491 N GLU B 13 0.732 -2.292 -8.478 1.00 0.00 N ATOM 492 CA GLU B 13 2.056 -2.975 -8.406 1.00 0.00 C ATOM 493 C GLU B 13 2.544 -3.030 -6.963 1.00 0.00 C ATOM 494 O GLU B 13 2.864 -4.083 -6.460 1.00 0.00 O ATOM 495 CB GLU B 13 3.085 -2.222 -9.251 1.00 0.00 C ATOM 496 CG GLU B 13 3.512 -3.095 -10.433 1.00 0.00 C ATOM 497 CD GLU B 13 3.898 -2.201 -11.612 1.00 0.00 C ATOM 498 OE1 GLU B 13 4.844 -1.444 -11.472 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.241 -2.288 -12.636 1.00 0.00 O ATOM 0 H GLU B 13 0.772 -1.293 -8.680 1.00 0.00 H new ATOM 0 HA GLU B 13 1.939 -3.989 -8.790 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.660 -1.286 -9.612 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.952 -1.965 -8.643 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.355 -3.724 -10.148 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.699 -3.762 -10.719 1.00 0.00 H new ATOM 506 N ALA B 14 2.603 -1.914 -6.283 1.00 0.00 N ATOM 507 CA ALA B 14 3.071 -1.947 -4.870 1.00 0.00 C ATOM 508 C ALA B 14 2.342 -3.088 -4.176 1.00 0.00 C ATOM 509 O ALA B 14 2.929 -3.920 -3.514 1.00 0.00 O ATOM 510 CB ALA B 14 2.731 -0.625 -4.185 1.00 0.00 C ATOM 0 H ALA B 14 2.350 -0.993 -6.641 1.00 0.00 H new ATOM 0 HA ALA B 14 4.150 -2.093 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.075 -0.652 -3.151 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.223 0.194 -4.710 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.652 -0.472 -4.205 1.00 0.00 H new ATOM 516 N LEU B 15 1.059 -3.139 -4.368 1.00 0.00 N ATOM 517 CA LEU B 15 0.248 -4.234 -3.774 1.00 0.00 C ATOM 518 C LEU B 15 0.686 -5.564 -4.402 1.00 0.00 C ATOM 519 O LEU B 15 0.670 -6.599 -3.765 1.00 0.00 O ATOM 520 CB LEU B 15 -1.232 -4.003 -4.099 1.00 0.00 C ATOM 521 CG LEU B 15 -1.653 -2.565 -3.739 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.152 -2.426 -3.906 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.291 -2.197 -2.300 1.00 0.00 C ATOM 0 H LEU B 15 0.530 -2.462 -4.917 1.00 0.00 H new ATOM 0 HA LEU B 15 0.390 -4.256 -2.694 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.409 -4.184 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.846 -4.715 -3.547 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.116 -1.892 -4.408 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.454 -1.410 -3.652 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.424 -2.638 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.658 -3.130 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.608 -1.174 -2.095 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.794 -2.877 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.212 -2.276 -2.165 1.00 0.00 H new ATOM 535 N TYR B 16 1.073 -5.542 -5.655 1.00 0.00 N ATOM 536 CA TYR B 16 1.506 -6.801 -6.336 1.00 0.00 C ATOM 537 C TYR B 16 2.945 -7.136 -5.929 1.00 0.00 C ATOM 538 O TYR B 16 3.343 -8.284 -5.894 1.00 0.00 O ATOM 539 CB TYR B 16 1.458 -6.593 -7.852 1.00 0.00 C ATOM 540 CG TYR B 16 0.267 -7.305 -8.448 1.00 0.00 C ATOM 541 CD1 TYR B 16 0.006 -8.644 -8.128 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.573 -6.621 -9.337 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.097 -9.297 -8.696 1.00 0.00 C ATOM 544 CE2 TYR B 16 -1.675 -7.273 -9.905 1.00 0.00 C ATOM 545 CZ TYR B 16 -1.937 -8.611 -9.584 1.00 0.00 C ATOM 546 OH TYR B 16 -3.022 -9.253 -10.144 1.00 0.00 O ATOM 0 H TYR B 16 1.107 -4.704 -6.236 1.00 0.00 H new ATOM 0 HA TYR B 16 0.842 -7.616 -6.047 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.402 -5.528 -8.077 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.376 -6.967 -8.305 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.654 -9.173 -7.444 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.370 -5.589 -9.585 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.299 -10.329 -8.449 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.322 -6.745 -10.590 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.499 -8.634 -10.735 1.00 0.00 H new ATOM 556 N LEU B 17 3.725 -6.136 -5.624 1.00 0.00 N ATOM 557 CA LEU B 17 5.138 -6.371 -5.223 1.00 0.00 C ATOM 558 C LEU B 17 5.195 -6.549 -3.714 1.00 0.00 C ATOM 559 O LEU B 17 6.119 -7.123 -3.171 1.00 0.00 O ATOM 560 CB LEU B 17 5.973 -5.158 -5.611 1.00 0.00 C ATOM 561 CG LEU B 17 6.691 -5.436 -6.935 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.750 -6.522 -6.734 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.684 -5.901 -7.993 1.00 0.00 C ATOM 0 H LEU B 17 3.439 -5.157 -5.636 1.00 0.00 H new ATOM 0 HA LEU B 17 5.525 -7.261 -5.720 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.335 -4.280 -5.708 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.700 -4.939 -4.829 1.00 0.00 H new ATOM 0 HG LEU B 17 7.170 -4.517 -7.273 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.257 -6.715 -7.679 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.477 -6.189 -5.994 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.271 -7.437 -6.386 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.205 -6.096 -8.930 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.195 -6.814 -7.653 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.935 -5.124 -8.149 1.00 0.00 H new ATOM 575 N VAL B 18 4.205 -6.050 -3.035 1.00 0.00 N ATOM 576 CA VAL B 18 4.174 -6.164 -1.560 1.00 0.00 C ATOM 577 C VAL B 18 3.615 -7.538 -1.174 1.00 0.00 C ATOM 578 O VAL B 18 4.301 -8.361 -0.600 1.00 0.00 O ATOM 579 CB VAL B 18 3.273 -5.052 -1.016 1.00 0.00 C ATOM 580 CG1 VAL B 18 2.732 -5.444 0.351 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.076 -3.759 -0.877 1.00 0.00 C ATOM 0 H VAL B 18 3.409 -5.563 -3.446 1.00 0.00 H new ATOM 0 HA VAL B 18 5.175 -6.064 -1.141 1.00 0.00 H new ATOM 0 HB VAL B 18 2.445 -4.901 -1.709 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.092 -4.648 0.731 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.154 -6.364 0.263 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.562 -5.602 1.039 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.431 -2.970 -0.490 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.907 -3.919 -0.190 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.463 -3.465 -1.852 1.00 0.00 H new ATOM 591 N CYS B 19 2.373 -7.785 -1.483 1.00 0.00 N ATOM 592 CA CYS B 19 1.766 -9.099 -1.135 1.00 0.00 C ATOM 593 C CYS B 19 1.502 -9.885 -2.420 1.00 0.00 C ATOM 594 O CYS B 19 2.221 -10.807 -2.750 1.00 0.00 O ATOM 595 CB CYS B 19 0.450 -8.869 -0.389 1.00 0.00 C ATOM 596 SG CYS B 19 0.789 -8.088 1.209 1.00 0.00 S ATOM 0 H CYS B 19 1.752 -7.133 -1.962 1.00 0.00 H new ATOM 0 HA CYS B 19 2.446 -9.664 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.211 -8.236 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.066 -9.817 -0.240 1.00 0.00 H new ATOM 601 N GLY B 20 0.483 -9.527 -3.153 1.00 0.00 N ATOM 602 CA GLY B 20 0.181 -10.253 -4.421 1.00 0.00 C ATOM 603 C GLY B 20 -0.277 -11.682 -4.110 1.00 0.00 C ATOM 604 O GLY B 20 -1.347 -12.099 -4.507 1.00 0.00 O ATOM 0 H GLY B 20 -0.154 -8.763 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.595 -9.726 -4.975 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.066 -10.276 -5.056 1.00 0.00 H new ATOM 608 N GLU B 21 0.525 -12.435 -3.407 1.00 0.00 N ATOM 609 CA GLU B 21 0.133 -13.839 -3.077 1.00 0.00 C ATOM 610 C GLU B 21 -0.930 -13.830 -1.978 1.00 0.00 C ATOM 611 O GLU B 21 -1.495 -14.852 -1.643 1.00 0.00 O ATOM 612 CB GLU B 21 1.356 -14.636 -2.591 1.00 0.00 C ATOM 613 CG GLU B 21 2.659 -13.965 -3.051 1.00 0.00 C ATOM 614 CD GLU B 21 3.784 -15.001 -3.076 1.00 0.00 C ATOM 615 OE1 GLU B 21 4.348 -15.260 -2.025 1.00 0.00 O ATOM 616 OE2 GLU B 21 4.064 -15.517 -4.146 1.00 0.00 O ATOM 0 H GLU B 21 1.433 -12.141 -3.047 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.266 -14.310 -3.975 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.342 -14.706 -1.503 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.310 -15.654 -2.977 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.527 -13.531 -4.042 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.917 -13.148 -2.378 1.00 0.00 H new ATOM 623 N ARG B 22 -1.210 -12.688 -1.414 1.00 0.00 N ATOM 624 CA ARG B 22 -2.240 -12.623 -0.341 1.00 0.00 C ATOM 625 C ARG B 22 -3.498 -11.948 -0.884 1.00 0.00 C ATOM 626 O ARG B 22 -4.547 -11.984 -0.274 1.00 0.00 O ATOM 627 CB ARG B 22 -1.697 -11.815 0.839 1.00 0.00 C ATOM 628 CG ARG B 22 -1.721 -12.679 2.102 1.00 0.00 C ATOM 629 CD ARG B 22 -0.935 -13.967 1.851 1.00 0.00 C ATOM 630 NE ARG B 22 -1.882 -15.113 1.734 1.00 0.00 N ATOM 631 CZ ARG B 22 -2.596 -15.479 2.764 1.00 0.00 C ATOM 632 NH1 ARG B 22 -2.158 -15.260 3.974 1.00 0.00 N ATOM 633 NH2 ARG B 22 -3.748 -16.065 2.583 1.00 0.00 N ATOM 0 H ARG B 22 -0.770 -11.798 -1.650 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.483 -13.632 -0.009 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.679 -11.485 0.630 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.299 -10.918 0.987 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.286 -12.132 2.939 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.750 -12.915 2.375 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.346 -13.874 0.939 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.234 -14.143 2.667 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.972 -15.611 0.849 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.257 -14.803 4.115 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.716 -15.546 4.778 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.090 -16.237 1.637 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.306 -16.351 3.387 1.00 0.00 H new ATOM 647 N GLY B 23 -3.399 -11.328 -2.027 1.00 0.00 N ATOM 648 CA GLY B 23 -4.589 -10.646 -2.610 1.00 0.00 C ATOM 649 C GLY B 23 -4.560 -9.163 -2.222 1.00 0.00 C ATOM 650 O GLY B 23 -4.113 -8.815 -1.151 1.00 0.00 O ATOM 0 H GLY B 23 -2.546 -11.264 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.588 -10.751 -3.695 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.505 -11.112 -2.246 1.00 0.00 H new ATOM 654 N PHE B 24 -5.043 -8.282 -3.061 1.00 0.00 N ATOM 655 CA PHE B 24 -5.045 -6.832 -2.685 1.00 0.00 C ATOM 656 C PHE B 24 -6.242 -6.148 -3.348 1.00 0.00 C ATOM 657 O PHE B 24 -6.478 -6.300 -4.531 1.00 0.00 O ATOM 658 CB PHE B 24 -3.752 -6.149 -3.141 1.00 0.00 C ATOM 659 CG PHE B 24 -3.639 -6.180 -4.652 1.00 0.00 C ATOM 660 CD1 PHE B 24 -4.323 -5.236 -5.438 1.00 0.00 C ATOM 661 CD2 PHE B 24 -2.851 -7.159 -5.271 1.00 0.00 C ATOM 662 CE1 PHE B 24 -4.216 -5.279 -6.831 1.00 0.00 C ATOM 663 CE2 PHE B 24 -2.745 -7.198 -6.662 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.428 -6.259 -7.445 1.00 0.00 C ATOM 0 H PHE B 24 -5.432 -8.498 -3.979 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.115 -6.749 -1.600 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.736 -5.117 -2.790 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.893 -6.650 -2.696 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.931 -4.478 -4.966 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.324 -7.885 -4.670 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.742 -4.555 -7.435 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.135 -7.953 -7.135 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.347 -6.291 -8.521 1.00 0.00 H new ATOM 674 N PHE B 25 -7.007 -5.400 -2.598 1.00 0.00 N ATOM 675 CA PHE B 25 -8.190 -4.715 -3.192 1.00 0.00 C ATOM 676 C PHE B 25 -7.850 -3.249 -3.472 1.00 0.00 C ATOM 677 O PHE B 25 -7.332 -2.547 -2.625 1.00 0.00 O ATOM 678 CB PHE B 25 -9.369 -4.793 -2.219 1.00 0.00 C ATOM 679 CG PHE B 25 -8.966 -4.210 -0.887 1.00 0.00 C ATOM 680 CD1 PHE B 25 -9.029 -2.827 -0.681 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.530 -5.053 0.146 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.656 -2.284 0.555 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.158 -4.511 1.383 1.00 0.00 C ATOM 684 CZ PHE B 25 -8.221 -3.126 1.588 1.00 0.00 C ATOM 0 H PHE B 25 -6.864 -5.234 -1.602 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.460 -5.206 -4.127 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.223 -4.248 -2.622 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.682 -5.830 -2.094 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.366 -2.178 -1.476 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.481 -6.120 -0.012 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.704 -1.217 0.712 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.823 -5.160 2.178 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.935 -2.708 2.542 1.00 0.00 H new ATOM 694 N TYR B 26 -8.135 -2.781 -4.658 1.00 0.00 N ATOM 695 CA TYR B 26 -7.826 -1.362 -4.997 1.00 0.00 C ATOM 696 C TYR B 26 -9.131 -0.576 -5.180 1.00 0.00 C ATOM 697 O TYR B 26 -9.688 -0.523 -6.259 1.00 0.00 O ATOM 698 CB TYR B 26 -7.006 -1.321 -6.295 1.00 0.00 C ATOM 699 CG TYR B 26 -7.091 0.053 -6.923 1.00 0.00 C ATOM 700 CD1 TYR B 26 -7.077 1.196 -6.114 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.191 0.179 -8.314 1.00 0.00 C ATOM 702 CE1 TYR B 26 -7.162 2.468 -6.698 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.277 1.449 -8.899 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.262 2.594 -8.090 1.00 0.00 C ATOM 705 OH TYR B 26 -7.347 3.845 -8.667 1.00 0.00 O ATOM 0 H TYR B 26 -8.569 -3.321 -5.407 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.252 -0.910 -4.189 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.966 -1.569 -6.085 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.378 -2.071 -6.993 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.001 1.098 -5.041 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.202 -0.704 -8.936 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.150 3.350 -6.075 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.355 1.546 -9.972 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.409 3.753 -9.641 1.00 0.00 H new ATOM 715 N THR B 27 -9.612 0.049 -4.140 1.00 0.00 N ATOM 716 CA THR B 27 -10.868 0.844 -4.260 1.00 0.00 C ATOM 717 C THR B 27 -10.507 2.328 -4.382 1.00 0.00 C ATOM 718 O THR B 27 -9.397 2.728 -4.095 1.00 0.00 O ATOM 719 CB THR B 27 -11.735 0.627 -3.018 1.00 0.00 C ATOM 720 OG1 THR B 27 -12.820 1.545 -3.034 1.00 0.00 O ATOM 721 CG2 THR B 27 -10.894 0.846 -1.760 1.00 0.00 C ATOM 0 H THR B 27 -9.189 0.044 -3.212 1.00 0.00 H new ATOM 0 HA THR B 27 -11.423 0.525 -5.142 1.00 0.00 H new ATOM 0 HB THR B 27 -12.122 -0.392 -3.018 1.00 0.00 H new ATOM 0 HG1 THR B 27 -13.378 1.406 -2.240 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.513 0.691 -0.877 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.064 0.140 -1.750 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.504 1.864 -1.756 1.00 0.00 H new ATOM 729 N LYS B 28 -11.429 3.151 -4.807 1.00 0.00 N ATOM 730 CA LYS B 28 -11.117 4.605 -4.940 1.00 0.00 C ATOM 731 C LYS B 28 -12.389 5.379 -5.302 1.00 0.00 C ATOM 732 O LYS B 28 -12.554 5.802 -6.429 1.00 0.00 O ATOM 733 CB LYS B 28 -10.073 4.803 -6.043 1.00 0.00 C ATOM 734 CG LYS B 28 -10.489 4.014 -7.286 1.00 0.00 C ATOM 735 CD LYS B 28 -10.466 4.934 -8.510 1.00 0.00 C ATOM 736 CE LYS B 28 -11.611 4.558 -9.452 1.00 0.00 C ATOM 737 NZ LYS B 28 -12.307 5.796 -9.909 1.00 0.00 N ATOM 0 H LYS B 28 -12.378 2.882 -5.066 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.726 4.976 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -9.980 5.862 -6.285 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -9.095 4.468 -5.697 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.813 3.173 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.488 3.600 -7.149 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -10.564 5.974 -8.198 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.511 4.845 -9.028 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -11.224 4.008 -10.310 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -12.314 3.900 -8.942 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -13.085 5.540 -10.549 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -12.689 6.304 -9.086 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.633 6.408 -10.411 1.00 0.00 H new ATOM 751 N PRO B 29 -13.248 5.548 -4.328 1.00 0.00 N ATOM 752 CA PRO B 29 -14.516 6.275 -4.506 1.00 0.00 C ATOM 753 C PRO B 29 -14.268 7.787 -4.455 1.00 0.00 C ATOM 754 O PRO B 29 -13.290 8.245 -3.898 1.00 0.00 O ATOM 755 CB PRO B 29 -15.358 5.823 -3.310 1.00 0.00 C ATOM 756 CG PRO B 29 -14.360 5.335 -2.233 1.00 0.00 C ATOM 757 CD PRO B 29 -13.036 5.028 -2.962 1.00 0.00 C ATOM 0 HA PRO B 29 -14.999 6.073 -5.462 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -15.967 6.644 -2.932 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -16.042 5.024 -3.596 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -14.213 6.097 -1.468 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -14.739 4.446 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -12.191 5.516 -2.476 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -12.824 3.959 -2.971 1.00 0.00 H new ATOM 765 N THR B 30 -15.143 8.565 -5.031 1.00 0.00 N ATOM 766 CA THR B 30 -14.950 10.043 -5.010 1.00 0.00 C ATOM 767 C THR B 30 -15.749 10.643 -3.852 1.00 0.00 C ATOM 768 O THR B 30 -16.097 11.809 -3.940 1.00 0.00 O ATOM 769 CB THR B 30 -15.437 10.645 -6.330 1.00 0.00 C ATOM 770 OG1 THR B 30 -15.474 9.631 -7.325 1.00 0.00 O ATOM 771 CG2 THR B 30 -14.484 11.758 -6.767 1.00 0.00 C ATOM 772 OXT THR B 30 -16.000 9.927 -2.896 1.00 0.00 O ATOM 0 H THR B 30 -15.981 8.242 -5.514 1.00 0.00 H new ATOM 0 HA THR B 30 -13.891 10.268 -4.880 1.00 0.00 H new ATOM 0 HB THR B 30 -16.436 11.059 -6.195 1.00 0.00 H new ATOM 0 HG1 THR B 30 -15.787 10.014 -8.171 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.831 12.186 -7.707 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.457 12.535 -6.003 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.483 11.348 -6.903 1.00 0.00 H new TER 780 THR B 30