USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 CYS SG : rot 101:sc= 3.29 USER MOD Set 1.2: A 46 CYS SG : rot 22:sc= 1.62 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 1.84 K(o=9.4,f=-0.38!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.01 K(o=9.4,f=7.1) USER MOD Set 1.5: A 56 CYS SG : rot 133:sc= 1.63 USER MOD Set 2.1: A 34 SER OG : rot -159:sc= 0.811 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 172:sc= 2.09 (180deg=1.16) USER MOD Set 3.1: A 24 CYS SG : rot 40:sc= 1.85 USER MOD Set 3.2: A 26 ASN : amide:sc= 0.708 K(o=3.2,f=1.9) USER MOD Set 3.3: A 27 CYS SG : rot 89:sc= 1.05 USER MOD Set 3.4: A 32 HIS : no HE2:sc= -0.861 K(o=3.2,f=2.3) USER MOD Set 3.5: A 37 CYS SG : rot 103:sc= 0.481 USER MOD Single : A 22 GLN : amide:sc= -0.541 K(o=-0.54,f=-4.8!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00485 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.485 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.735 K(o=0.74,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= 0.899 K(o=0.9,f=-0.065) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00185 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.226 -0.009 -6.277 1.00 0.00 N ATOM 2 CA GLN A 22 -6.224 -1.063 -5.976 1.00 0.00 C ATOM 3 C GLN A 22 -6.378 -1.516 -4.525 1.00 0.00 C ATOM 4 O GLN A 22 -6.507 -0.676 -3.640 1.00 0.00 O ATOM 5 CB GLN A 22 -4.787 -0.574 -6.270 1.00 0.00 C ATOM 6 CG GLN A 22 -3.681 -1.625 -6.052 1.00 0.00 C ATOM 7 CD GLN A 22 -3.830 -2.854 -6.945 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.808 -3.584 -6.872 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.887 -3.138 -7.815 1.00 0.00 N ATOM 0 HA GLN A 22 -6.404 -1.917 -6.628 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.741 -0.230 -7.303 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.577 0.288 -5.637 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.711 -1.165 -6.238 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.689 -1.940 -5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.064 -2.540 -7.889 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.978 -3.957 -8.416 1.00 0.00 H new ATOM 20 N THR A 23 -6.393 -2.829 -4.270 1.00 0.00 N ATOM 21 CA THR A 23 -6.687 -3.435 -2.954 1.00 0.00 C ATOM 22 C THR A 23 -5.864 -2.842 -1.804 1.00 0.00 C ATOM 23 O THR A 23 -4.653 -2.657 -1.931 1.00 0.00 O ATOM 24 CB THR A 23 -6.493 -4.959 -3.017 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.203 -5.466 -4.130 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.036 -5.688 -1.787 1.00 0.00 C ATOM 0 H THR A 23 -6.196 -3.524 -4.990 1.00 0.00 H new ATOM 0 HA THR A 23 -7.729 -3.200 -2.735 1.00 0.00 H new ATOM 0 HB THR A 23 -5.418 -5.130 -3.081 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.084 -6.437 -4.179 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.867 -6.759 -1.895 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.523 -5.328 -0.895 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.105 -5.497 -1.693 1.00 0.00 H new ATOM 34 N CYS A 24 -6.526 -2.564 -0.675 1.00 0.00 N ATOM 35 CA CYS A 24 -5.945 -2.003 0.547 1.00 0.00 C ATOM 36 C CYS A 24 -4.795 -2.840 1.146 1.00 0.00 C ATOM 37 O CYS A 24 -4.800 -4.072 1.073 1.00 0.00 O ATOM 38 CB CYS A 24 -7.085 -1.891 1.563 1.00 0.00 C ATOM 39 SG CYS A 24 -6.591 -0.821 2.935 1.00 0.00 S ATOM 0 H CYS A 24 -7.528 -2.732 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.497 -1.040 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.975 -1.488 1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.346 -2.880 1.939 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.916 0.190 2.475 1.00 0.00 H new ATOM 44 N TYR A 25 -3.867 -2.172 1.839 1.00 0.00 N ATOM 45 CA TYR A 25 -2.881 -2.814 2.723 1.00 0.00 C ATOM 46 C TYR A 25 -3.484 -3.482 3.978 1.00 0.00 C ATOM 47 O TYR A 25 -2.808 -4.278 4.632 1.00 0.00 O ATOM 48 CB TYR A 25 -1.799 -1.800 3.130 1.00 0.00 C ATOM 49 CG TYR A 25 -2.112 -0.927 4.340 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.220 -0.055 4.337 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.299 -1.007 5.490 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.517 0.719 5.472 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.582 -0.218 6.622 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.696 0.647 6.616 1.00 0.00 C ATOM 55 OH TYR A 25 -2.998 1.406 7.706 1.00 0.00 O ATOM 0 H TYR A 25 -3.776 -1.157 1.803 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.445 -3.625 2.140 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.877 -2.346 3.331 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.604 -1.148 2.279 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.844 0.019 3.458 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.453 -1.678 5.503 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.378 1.372 5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.947 -0.275 7.494 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.338 1.243 8.412 1.00 0.00 H new ATOM 65 N ASN A 26 -4.741 -3.166 4.317 1.00 0.00 N ATOM 66 CA ASN A 26 -5.382 -3.529 5.586 1.00 0.00 C ATOM 67 C ASN A 26 -6.817 -4.061 5.407 1.00 0.00 C ATOM 68 O ASN A 26 -7.171 -5.094 5.979 1.00 0.00 O ATOM 69 CB ASN A 26 -5.364 -2.270 6.475 1.00 0.00 C ATOM 70 CG ASN A 26 -6.128 -2.454 7.774 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.613 -2.975 8.755 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.377 -2.043 7.829 1.00 0.00 N ATOM 0 H ASN A 26 -5.356 -2.637 3.699 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.831 -4.349 6.047 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.331 -2.006 6.701 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.793 -1.435 5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.915 -2.159 8.688 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.807 -1.609 7.013 1.00 0.00 H new ATOM 79 N CYS A 27 -7.640 -3.361 4.623 1.00 0.00 N ATOM 80 CA CYS A 27 -9.089 -3.558 4.553 1.00 0.00 C ATOM 81 C CYS A 27 -9.532 -4.705 3.612 1.00 0.00 C ATOM 82 O CYS A 27 -10.708 -5.075 3.603 1.00 0.00 O ATOM 83 CB CYS A 27 -9.722 -2.220 4.139 1.00 0.00 C ATOM 84 SG CYS A 27 -9.191 -0.872 5.245 1.00 0.00 S ATOM 0 H CYS A 27 -7.308 -2.622 4.003 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.435 -3.872 5.538 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.442 -1.984 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.808 -2.306 4.161 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.092 -0.346 4.791 1.00 0.00 H new ATOM 89 N GLY A 28 -8.613 -5.260 2.808 1.00 0.00 N ATOM 90 CA GLY A 28 -8.879 -6.357 1.863 1.00 0.00 C ATOM 91 C GLY A 28 -9.934 -6.042 0.788 1.00 0.00 C ATOM 92 O GLY A 28 -10.657 -6.942 0.353 1.00 0.00 O ATOM 0 H GLY A 28 -7.641 -4.952 2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.946 -6.626 1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.205 -7.232 2.426 1.00 0.00 H new ATOM 96 N LYS A 29 -10.042 -4.769 0.374 1.00 0.00 N ATOM 97 CA LYS A 29 -11.121 -4.228 -0.473 1.00 0.00 C ATOM 98 C LYS A 29 -10.539 -3.529 -1.720 1.00 0.00 C ATOM 99 O LYS A 29 -9.810 -2.551 -1.546 1.00 0.00 O ATOM 100 CB LYS A 29 -11.960 -3.278 0.405 1.00 0.00 C ATOM 101 CG LYS A 29 -13.213 -2.690 -0.268 1.00 0.00 C ATOM 102 CD LYS A 29 -14.321 -3.736 -0.470 1.00 0.00 C ATOM 103 CE LYS A 29 -15.582 -3.067 -1.034 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.699 -4.037 -1.173 1.00 0.00 N ATOM 0 H LYS A 29 -9.354 -4.060 0.629 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.761 -5.024 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.269 -3.817 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.324 -2.455 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.598 -1.872 0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.937 -2.267 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.977 -4.514 -1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.551 -4.221 0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.887 -2.252 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.358 -2.627 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.535 -3.551 -1.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.416 -4.802 -1.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.929 -4.438 -0.241 1.00 0.00 H new ATOM 118 N PRO A 30 -10.828 -3.996 -2.958 1.00 0.00 N ATOM 119 CA PRO A 30 -10.278 -3.457 -4.217 1.00 0.00 C ATOM 120 C PRO A 30 -10.409 -1.942 -4.441 1.00 0.00 C ATOM 121 O PRO A 30 -9.527 -1.336 -5.054 1.00 0.00 O ATOM 122 CB PRO A 30 -10.993 -4.222 -5.336 1.00 0.00 C ATOM 123 CG PRO A 30 -11.292 -5.571 -4.698 1.00 0.00 C ATOM 124 CD PRO A 30 -11.599 -5.203 -3.250 1.00 0.00 C ATOM 0 HA PRO A 30 -9.198 -3.599 -4.190 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.905 -3.715 -5.652 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.363 -4.325 -6.220 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.137 -6.066 -5.177 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.442 -6.250 -4.771 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.666 -5.025 -3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.321 -6.014 -2.576 1.00 0.00 H new ATOM 132 N GLY A 31 -11.479 -1.320 -3.935 1.00 0.00 N ATOM 133 CA GLY A 31 -11.821 0.100 -4.132 1.00 0.00 C ATOM 134 C GLY A 31 -11.002 1.094 -3.298 1.00 0.00 C ATOM 135 O GLY A 31 -11.548 2.091 -2.817 1.00 0.00 O ATOM 0 H GLY A 31 -12.160 -1.808 -3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.693 0.344 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.877 0.238 -3.898 1.00 0.00 H new ATOM 139 N HIS A 32 -9.711 0.824 -3.093 1.00 0.00 N ATOM 140 CA HIS A 32 -8.800 1.651 -2.301 1.00 0.00 C ATOM 141 C HIS A 32 -7.808 2.457 -3.154 1.00 0.00 C ATOM 142 O HIS A 32 -7.466 2.105 -4.286 1.00 0.00 O ATOM 143 CB HIS A 32 -8.092 0.784 -1.250 1.00 0.00 C ATOM 144 CG HIS A 32 -8.874 0.686 0.029 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.000 -0.070 0.243 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.581 1.319 1.203 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.380 0.103 1.522 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.525 0.925 2.161 1.00 0.00 N ATOM 0 H HIS A 32 -9.258 -0.001 -3.486 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.401 2.403 -1.790 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.934 -0.216 -1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.108 1.203 -1.040 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.466 -0.659 -0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.763 2.005 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.249 -0.353 1.973 1.00 0.00 H new ATOM 156 N LEU A 33 -7.380 3.575 -2.566 1.00 0.00 N ATOM 157 CA LEU A 33 -6.519 4.637 -3.096 1.00 0.00 C ATOM 158 C LEU A 33 -5.845 5.349 -1.904 1.00 0.00 C ATOM 159 O LEU A 33 -6.247 5.147 -0.754 1.00 0.00 O ATOM 160 CB LEU A 33 -7.394 5.666 -3.858 1.00 0.00 C ATOM 161 CG LEU A 33 -8.049 5.199 -5.171 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.941 6.314 -5.718 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.013 4.853 -6.241 1.00 0.00 C ATOM 0 H LEU A 33 -7.656 3.782 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.771 4.218 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.185 6.000 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.776 6.536 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.626 4.303 -4.943 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.406 5.985 -6.648 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.716 6.551 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.338 7.202 -5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.522 4.529 -7.149 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.407 5.733 -6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.370 4.050 -5.879 1.00 0.00 H new ATOM 175 N SER A 34 -4.919 6.273 -2.174 1.00 0.00 N ATOM 176 CA SER A 34 -4.400 7.246 -1.192 1.00 0.00 C ATOM 177 C SER A 34 -5.493 8.075 -0.491 1.00 0.00 C ATOM 178 O SER A 34 -5.299 8.543 0.632 1.00 0.00 O ATOM 179 CB SER A 34 -3.433 8.205 -1.892 1.00 0.00 C ATOM 180 OG SER A 34 -2.322 7.483 -2.398 1.00 0.00 O ATOM 0 H SER A 34 -4.497 6.373 -3.097 1.00 0.00 H new ATOM 0 HA SER A 34 -3.902 6.660 -0.419 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.943 8.721 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.094 8.969 -1.192 1.00 0.00 H new ATOM 0 HG SER A 34 -1.570 8.096 -2.539 1.00 0.00 H new ATOM 186 N SER A 35 -6.657 8.235 -1.133 1.00 0.00 N ATOM 187 CA SER A 35 -7.855 8.904 -0.592 1.00 0.00 C ATOM 188 C SER A 35 -8.764 7.980 0.245 1.00 0.00 C ATOM 189 O SER A 35 -9.836 8.408 0.675 1.00 0.00 O ATOM 190 CB SER A 35 -8.669 9.512 -1.744 1.00 0.00 C ATOM 191 OG SER A 35 -7.855 10.364 -2.541 1.00 0.00 O ATOM 0 H SER A 35 -6.799 7.889 -2.082 1.00 0.00 H new ATOM 0 HA SER A 35 -7.493 9.678 0.085 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.085 8.716 -2.362 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.511 10.076 -1.343 1.00 0.00 H new ATOM 0 HG SER A 35 -8.391 10.740 -3.270 1.00 0.00 H new ATOM 197 N GLN A 36 -8.361 6.723 0.476 1.00 0.00 N ATOM 198 CA GLN A 36 -9.154 5.690 1.162 1.00 0.00 C ATOM 199 C GLN A 36 -8.399 5.091 2.369 1.00 0.00 C ATOM 200 O GLN A 36 -8.977 5.002 3.453 1.00 0.00 O ATOM 201 CB GLN A 36 -9.538 4.607 0.134 1.00 0.00 C ATOM 202 CG GLN A 36 -10.793 3.801 0.512 1.00 0.00 C ATOM 203 CD GLN A 36 -12.081 4.506 0.096 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.621 5.349 0.802 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.622 4.197 -1.064 1.00 0.00 N ATOM 0 H GLN A 36 -7.445 6.385 0.182 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.058 6.141 1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.701 5.081 -0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.700 3.920 0.015 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.749 2.820 0.038 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.804 3.634 1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.182 3.497 -1.661 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.481 4.658 -1.365 1.00 0.00 H new ATOM 214 N CYS A 37 -7.101 4.785 2.203 1.00 0.00 N ATOM 215 CA CYS A 37 -6.139 4.431 3.259 1.00 0.00 C ATOM 216 C CYS A 37 -4.736 5.008 2.960 1.00 0.00 C ATOM 217 O CYS A 37 -4.492 5.560 1.884 1.00 0.00 O ATOM 218 CB CYS A 37 -6.062 2.900 3.433 1.00 0.00 C ATOM 219 SG CYS A 37 -7.395 2.284 4.500 1.00 0.00 S ATOM 0 H CYS A 37 -6.672 4.778 1.278 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.493 4.873 4.190 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.124 2.418 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.097 2.630 3.862 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.320 1.739 3.767 1.00 0.00 H new ATOM 224 N ARG A 38 -3.799 4.847 3.907 1.00 0.00 N ATOM 225 CA ARG A 38 -2.395 5.285 3.783 1.00 0.00 C ATOM 226 C ARG A 38 -1.707 4.747 2.520 1.00 0.00 C ATOM 227 O ARG A 38 -0.984 5.499 1.866 1.00 0.00 O ATOM 228 CB ARG A 38 -1.579 4.883 5.027 1.00 0.00 C ATOM 229 CG ARG A 38 -1.886 5.654 6.327 1.00 0.00 C ATOM 230 CD ARG A 38 -2.899 4.978 7.266 1.00 0.00 C ATOM 231 NE ARG A 38 -4.301 5.332 6.965 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.357 4.536 6.988 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.270 3.255 7.198 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.542 5.018 6.766 1.00 0.00 N ATOM 0 H ARG A 38 -3.998 4.399 4.801 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.426 6.371 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.741 3.821 5.213 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.521 5.009 4.797 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.953 5.802 6.871 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.262 6.643 6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.782 3.896 7.197 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.674 5.258 8.295 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.475 6.304 6.710 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.359 2.825 7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.113 2.681 7.207 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.660 6.013 6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.355 4.402 6.784 1.00 0.00 H new ATOM 248 N ALA A 39 -1.956 3.486 2.155 1.00 0.00 N ATOM 249 CA ALA A 39 -1.429 2.849 0.943 1.00 0.00 C ATOM 250 C ALA A 39 -2.283 1.639 0.488 1.00 0.00 C ATOM 251 O ALA A 39 -2.980 1.033 1.307 1.00 0.00 O ATOM 252 CB ALA A 39 0.006 2.379 1.240 1.00 0.00 C ATOM 0 H ALA A 39 -2.545 2.863 2.708 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.454 3.578 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.423 1.901 0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.621 3.237 1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.008 1.666 2.065 1.00 0.00 H new ATOM 258 N PRO A 40 -2.193 1.229 -0.794 1.00 0.00 N ATOM 259 CA PRO A 40 -2.619 -0.098 -1.240 1.00 0.00 C ATOM 260 C PRO A 40 -1.640 -1.196 -0.771 1.00 0.00 C ATOM 261 O PRO A 40 -0.557 -0.908 -0.258 1.00 0.00 O ATOM 262 CB PRO A 40 -2.666 0.009 -2.769 1.00 0.00 C ATOM 263 CG PRO A 40 -1.555 1.007 -3.086 1.00 0.00 C ATOM 264 CD PRO A 40 -1.596 1.971 -1.901 1.00 0.00 C ATOM 0 HA PRO A 40 -3.584 -0.384 -0.821 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.488 -0.955 -3.245 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.636 0.363 -3.118 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.586 0.516 -3.171 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.735 1.522 -4.030 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.594 2.315 -1.644 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.186 2.856 -2.139 1.00 0.00 H new ATOM 272 N LYS A 41 -1.992 -2.468 -1.009 1.00 0.00 N ATOM 273 CA LYS A 41 -1.240 -3.691 -0.642 1.00 0.00 C ATOM 274 C LYS A 41 0.216 -3.751 -1.139 1.00 0.00 C ATOM 275 O LYS A 41 1.011 -4.536 -0.627 1.00 0.00 O ATOM 276 CB LYS A 41 -2.062 -4.912 -1.101 1.00 0.00 C ATOM 277 CG LYS A 41 -1.671 -6.214 -0.384 1.00 0.00 C ATOM 278 CD LYS A 41 -2.614 -7.362 -0.770 1.00 0.00 C ATOM 279 CE LYS A 41 -2.196 -8.646 -0.040 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.067 -9.794 -0.404 1.00 0.00 N ATOM 0 H LYS A 41 -2.862 -2.691 -1.492 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.122 -3.684 0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.120 -4.714 -0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.933 -5.045 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.645 -6.480 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.701 -6.062 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.641 -7.104 -0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.587 -7.520 -1.848 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.161 -8.883 -0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.240 -8.483 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.754 -10.643 0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.051 -9.578 -0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.006 -9.965 -1.428 1.00 0.00 H new ATOM 294 N VAL A 42 0.589 -2.881 -2.079 1.00 0.00 N ATOM 295 CA VAL A 42 1.977 -2.600 -2.489 1.00 0.00 C ATOM 296 C VAL A 42 2.883 -2.225 -1.301 1.00 0.00 C ATOM 297 O VAL A 42 4.054 -2.599 -1.287 1.00 0.00 O ATOM 298 CB VAL A 42 1.983 -1.464 -3.538 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.386 -1.150 -4.066 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.107 -1.804 -4.755 1.00 0.00 C ATOM 0 H VAL A 42 -0.091 -2.327 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 42 2.383 -3.515 -2.920 1.00 0.00 H new ATOM 0 HB VAL A 42 1.587 -0.597 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.327 -0.345 -4.799 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.026 -0.842 -3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.805 -2.039 -4.537 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.139 -0.980 -5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.481 -2.710 -5.231 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.079 -1.963 -4.430 1.00 0.00 H new ATOM 310 N CYS A 43 2.349 -1.511 -0.302 1.00 0.00 N ATOM 311 CA CYS A 43 3.101 -0.899 0.799 1.00 0.00 C ATOM 312 C CYS A 43 2.240 -0.816 2.087 1.00 0.00 C ATOM 313 O CYS A 43 1.344 -1.631 2.312 1.00 0.00 O ATOM 314 CB CYS A 43 3.584 0.471 0.280 1.00 0.00 C ATOM 315 SG CYS A 43 4.858 1.185 1.356 1.00 0.00 S ATOM 0 H CYS A 43 1.346 -1.338 -0.237 1.00 0.00 H new ATOM 0 HA CYS A 43 3.963 -1.498 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.981 0.359 -0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.738 1.155 0.215 1.00 0.00 H new ATOM 0 HG CYS A 43 6.029 1.001 0.823 1.00 0.00 H new ATOM 320 N PHE A 44 2.538 0.158 2.943 1.00 0.00 N ATOM 321 CA PHE A 44 1.756 0.576 4.109 1.00 0.00 C ATOM 322 C PHE A 44 1.727 2.110 4.295 1.00 0.00 C ATOM 323 O PHE A 44 0.823 2.619 4.959 1.00 0.00 O ATOM 324 CB PHE A 44 2.302 -0.110 5.373 1.00 0.00 C ATOM 325 CG PHE A 44 3.582 0.499 5.920 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.829 0.188 5.341 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.522 1.408 6.994 1.00 0.00 C ATOM 328 CE1 PHE A 44 6.003 0.789 5.831 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.696 2.009 7.483 1.00 0.00 C ATOM 330 CZ PHE A 44 5.938 1.700 6.899 1.00 0.00 C ATOM 0 H PHE A 44 3.387 0.714 2.836 1.00 0.00 H new ATOM 0 HA PHE A 44 0.725 0.266 3.936 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.537 -0.074 6.149 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.482 -1.162 5.151 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.883 -0.512 4.521 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.570 1.645 7.445 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.957 0.549 5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.644 2.707 8.306 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.840 2.162 7.271 1.00 0.00 H new ATOM 340 N LYS A 45 2.685 2.853 3.706 1.00 0.00 N ATOM 341 CA LYS A 45 2.798 4.320 3.827 1.00 0.00 C ATOM 342 C LYS A 45 3.573 4.980 2.676 1.00 0.00 C ATOM 343 O LYS A 45 3.029 5.864 2.014 1.00 0.00 O ATOM 344 CB LYS A 45 3.465 4.637 5.186 1.00 0.00 C ATOM 345 CG LYS A 45 3.659 6.132 5.498 1.00 0.00 C ATOM 346 CD LYS A 45 2.342 6.913 5.601 1.00 0.00 C ATOM 347 CE LYS A 45 2.638 8.356 6.028 1.00 0.00 C ATOM 348 NZ LYS A 45 1.395 9.156 6.182 1.00 0.00 N ATOM 0 H LYS A 45 3.415 2.443 3.123 1.00 0.00 H new ATOM 0 HA LYS A 45 1.794 4.740 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.862 4.194 5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.439 4.149 5.215 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.205 6.231 6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.278 6.580 4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.825 6.905 4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.679 6.437 6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.185 8.350 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.284 8.828 5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.639 10.125 6.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.885 9.183 5.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.789 8.721 6.907 1.00 0.00 H new ATOM 362 N CYS A 46 4.826 4.575 2.448 1.00 0.00 N ATOM 363 CA CYS A 46 5.775 5.247 1.553 1.00 0.00 C ATOM 364 C CYS A 46 5.524 5.025 0.045 1.00 0.00 C ATOM 365 O CYS A 46 5.776 5.940 -0.740 1.00 0.00 O ATOM 366 CB CYS A 46 7.210 4.881 1.987 1.00 0.00 C ATOM 367 SG CYS A 46 7.376 3.160 2.546 1.00 0.00 S ATOM 0 H CYS A 46 5.220 3.747 2.894 1.00 0.00 H new ATOM 0 HA CYS A 46 5.621 6.321 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.889 5.051 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.520 5.548 2.791 1.00 0.00 H new ATOM 0 HG CYS A 46 6.407 2.448 2.052 1.00 0.00 H new ATOM 372 N LYS A 47 4.963 3.869 -0.350 1.00 0.00 N ATOM 373 CA LYS A 47 4.346 3.536 -1.661 1.00 0.00 C ATOM 374 C LYS A 47 5.058 4.008 -2.954 1.00 0.00 C ATOM 375 O LYS A 47 4.411 4.186 -3.988 1.00 0.00 O ATOM 376 CB LYS A 47 2.839 3.878 -1.600 1.00 0.00 C ATOM 377 CG LYS A 47 2.529 5.379 -1.485 1.00 0.00 C ATOM 378 CD LYS A 47 1.061 5.627 -1.120 1.00 0.00 C ATOM 379 CE LYS A 47 0.896 7.095 -0.715 1.00 0.00 C ATOM 380 NZ LYS A 47 -0.468 7.360 -0.204 1.00 0.00 N ATOM 0 H LYS A 47 4.922 3.073 0.287 1.00 0.00 H new ATOM 0 HA LYS A 47 4.489 2.463 -1.785 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.355 3.488 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.397 3.362 -0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.173 5.827 -0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.757 5.872 -2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.417 5.394 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.760 4.973 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.629 7.348 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.097 7.736 -1.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.511 8.323 0.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.153 7.271 -0.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.699 6.673 0.541 1.00 0.00 H new ATOM 394 N GLN A 48 6.384 4.186 -2.926 1.00 0.00 N ATOM 395 CA GLN A 48 7.193 4.578 -4.096 1.00 0.00 C ATOM 396 C GLN A 48 7.251 3.467 -5.178 1.00 0.00 C ATOM 397 O GLN A 48 7.158 2.289 -4.816 1.00 0.00 O ATOM 398 CB GLN A 48 8.615 4.971 -3.642 1.00 0.00 C ATOM 399 CG GLN A 48 8.666 6.146 -2.650 1.00 0.00 C ATOM 400 CD GLN A 48 7.988 7.406 -3.185 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.479 8.076 -4.086 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.833 7.769 -2.673 1.00 0.00 N ATOM 0 H GLN A 48 6.938 4.061 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 48 6.708 5.438 -4.557 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.089 4.103 -3.183 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.205 5.228 -4.521 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.185 5.849 -1.718 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.706 6.371 -2.415 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.413 7.221 -1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.357 8.599 -3.026 1.00 0.00 H new ATOM 411 N PRO A 49 7.450 3.799 -6.475 1.00 0.00 N ATOM 412 CA PRO A 49 7.272 2.895 -7.630 1.00 0.00 C ATOM 413 C PRO A 49 7.963 1.516 -7.639 1.00 0.00 C ATOM 414 O PRO A 49 7.523 0.639 -8.387 1.00 0.00 O ATOM 415 CB PRO A 49 7.730 3.700 -8.851 1.00 0.00 C ATOM 416 CG PRO A 49 7.397 5.135 -8.467 1.00 0.00 C ATOM 417 CD PRO A 49 7.681 5.158 -6.968 1.00 0.00 C ATOM 0 HA PRO A 49 6.223 2.601 -7.605 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.795 3.571 -9.042 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.205 3.393 -9.756 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.015 5.852 -9.007 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.358 5.382 -8.686 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.707 5.471 -6.773 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.029 5.869 -6.461 1.00 0.00 H new ATOM 425 N GLY A 50 9.023 1.297 -6.852 1.00 0.00 N ATOM 426 CA GLY A 50 9.747 0.010 -6.801 1.00 0.00 C ATOM 427 C GLY A 50 10.470 -0.313 -5.486 1.00 0.00 C ATOM 428 O GLY A 50 11.123 -1.353 -5.386 1.00 0.00 O ATOM 0 H GLY A 50 9.408 2.006 -6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.036 -0.791 -7.006 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.481 -0.002 -7.607 1.00 0.00 H new ATOM 432 N HIS A 51 10.363 0.550 -4.467 1.00 0.00 N ATOM 433 CA HIS A 51 11.042 0.391 -3.170 1.00 0.00 C ATOM 434 C HIS A 51 10.601 -0.859 -2.376 1.00 0.00 C ATOM 435 O HIS A 51 11.364 -1.408 -1.578 1.00 0.00 O ATOM 436 CB HIS A 51 10.787 1.656 -2.327 1.00 0.00 C ATOM 437 CG HIS A 51 9.444 1.653 -1.629 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.196 1.624 -2.218 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.256 1.427 -0.292 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.289 1.367 -1.264 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.887 1.244 -0.070 1.00 0.00 N ATOM 0 H HIS A 51 9.792 1.394 -4.520 1.00 0.00 H new ATOM 0 HA HIS A 51 12.103 0.252 -3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.576 1.751 -1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.851 2.532 -2.972 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.998 1.772 -3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 51 10.030 1.395 0.461 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.227 1.272 -1.434 1.00 0.00 H new ATOM 449 N PHE A 52 9.348 -1.284 -2.563 1.00 0.00 N ATOM 450 CA PHE A 52 8.633 -2.203 -1.674 1.00 0.00 C ATOM 451 C PHE A 52 9.292 -3.581 -1.579 1.00 0.00 C ATOM 452 O PHE A 52 9.457 -4.095 -0.474 1.00 0.00 O ATOM 453 CB PHE A 52 7.161 -2.297 -2.110 1.00 0.00 C ATOM 454 CG PHE A 52 6.918 -2.392 -3.607 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.940 -3.641 -4.259 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.670 -1.223 -4.353 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.733 -3.716 -5.648 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.451 -1.301 -5.738 1.00 0.00 C ATOM 459 CZ PHE A 52 6.491 -2.547 -6.388 1.00 0.00 C ATOM 0 H PHE A 52 8.787 -0.989 -3.362 1.00 0.00 H new ATOM 0 HA PHE A 52 8.680 -1.796 -0.664 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.716 -3.170 -1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.633 -1.422 -1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.116 -4.542 -3.691 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.648 -0.263 -3.858 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.760 -4.674 -6.146 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.252 -0.403 -6.304 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.336 -2.605 -7.455 1.00 0.00 H new ATOM 469 N SER A 53 9.766 -4.134 -2.698 1.00 0.00 N ATOM 470 CA SER A 53 10.475 -5.426 -2.767 1.00 0.00 C ATOM 471 C SER A 53 11.796 -5.474 -1.979 1.00 0.00 C ATOM 472 O SER A 53 12.385 -6.548 -1.843 1.00 0.00 O ATOM 473 CB SER A 53 10.759 -5.781 -4.232 1.00 0.00 C ATOM 474 OG SER A 53 9.558 -5.788 -4.988 1.00 0.00 O ATOM 0 H SER A 53 9.667 -3.687 -3.610 1.00 0.00 H new ATOM 0 HA SER A 53 9.809 -6.151 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.458 -5.061 -4.657 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.236 -6.759 -4.288 1.00 0.00 H new ATOM 0 HG SER A 53 9.759 -6.015 -5.920 1.00 0.00 H new ATOM 480 N LYS A 54 12.267 -4.325 -1.468 1.00 0.00 N ATOM 481 CA LYS A 54 13.541 -4.138 -0.750 1.00 0.00 C ATOM 482 C LYS A 54 13.364 -3.449 0.619 1.00 0.00 C ATOM 483 O LYS A 54 14.364 -3.100 1.252 1.00 0.00 O ATOM 484 CB LYS A 54 14.516 -3.343 -1.649 1.00 0.00 C ATOM 485 CG LYS A 54 14.763 -3.923 -3.055 1.00 0.00 C ATOM 486 CD LYS A 54 15.459 -5.292 -3.040 1.00 0.00 C ATOM 487 CE LYS A 54 15.594 -5.822 -4.472 1.00 0.00 C ATOM 488 NZ LYS A 54 16.231 -7.165 -4.503 1.00 0.00 N ATOM 0 H LYS A 54 11.742 -3.454 -1.548 1.00 0.00 H new ATOM 0 HA LYS A 54 13.953 -5.124 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.133 -2.328 -1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.474 -3.268 -1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.809 -4.015 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 54 15.371 -3.222 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.444 -5.205 -2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.886 -5.995 -2.435 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.609 -5.876 -4.935 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.186 -5.124 -5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.306 -7.491 -5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 17.181 -7.108 -4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.652 -7.836 -3.959 1.00 0.00 H new ATOM 502 N GLN A 55 12.124 -3.238 1.083 1.00 0.00 N ATOM 503 CA GLN A 55 11.835 -2.592 2.375 1.00 0.00 C ATOM 504 C GLN A 55 10.534 -3.080 3.049 1.00 0.00 C ATOM 505 O GLN A 55 10.553 -3.390 4.243 1.00 0.00 O ATOM 506 CB GLN A 55 11.777 -1.068 2.161 1.00 0.00 C ATOM 507 CG GLN A 55 11.768 -0.296 3.490 1.00 0.00 C ATOM 508 CD GLN A 55 11.524 1.196 3.275 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.435 1.992 3.090 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.281 1.619 3.289 1.00 0.00 N ATOM 0 H GLN A 55 11.286 -3.512 0.570 1.00 0.00 H new ATOM 0 HA GLN A 55 12.639 -2.868 3.057 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.634 -0.753 1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.883 -0.817 1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.993 -0.701 4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.720 -0.439 4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.519 0.958 3.443 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.077 2.608 3.146 1.00 0.00 H new ATOM 519 N CYS A 56 9.423 -3.155 2.306 1.00 0.00 N ATOM 520 CA CYS A 56 8.066 -3.286 2.860 1.00 0.00 C ATOM 521 C CYS A 56 7.408 -4.651 2.568 1.00 0.00 C ATOM 522 O CYS A 56 6.530 -5.087 3.318 1.00 0.00 O ATOM 523 CB CYS A 56 7.208 -2.129 2.316 1.00 0.00 C ATOM 524 SG CYS A 56 7.912 -0.523 2.788 1.00 0.00 S ATOM 0 H CYS A 56 9.440 -3.126 1.287 1.00 0.00 H new ATOM 0 HA CYS A 56 8.139 -3.234 3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.144 -2.198 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.192 -2.212 2.701 1.00 0.00 H new ATOM 0 HG CYS A 56 7.955 0.255 1.747 1.00 0.00 H new ATOM 529 N ARG A 57 7.842 -5.335 1.501 1.00 0.00 N ATOM 530 CA ARG A 57 7.347 -6.631 0.988 1.00 0.00 C ATOM 531 C ARG A 57 8.482 -7.671 0.837 1.00 0.00 C ATOM 532 O ARG A 57 8.282 -8.710 0.204 1.00 0.00 O ATOM 533 CB ARG A 57 6.634 -6.413 -0.367 1.00 0.00 C ATOM 534 CG ARG A 57 5.423 -5.462 -0.394 1.00 0.00 C ATOM 535 CD ARG A 57 4.196 -5.952 0.390 1.00 0.00 C ATOM 536 NE ARG A 57 4.226 -5.467 1.781 1.00 0.00 N ATOM 537 CZ ARG A 57 3.403 -4.625 2.371 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.284 -4.234 1.840 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.718 -4.139 3.535 1.00 0.00 N ATOM 0 H ARG A 57 8.605 -4.975 0.927 1.00 0.00 H new ATOM 0 HA ARG A 57 6.642 -7.031 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.371 -6.038 -1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.305 -7.386 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.730 -4.496 0.007 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.131 -5.299 -1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.286 -5.605 -0.100 1.00 0.00 H new ATOM 0 HD3 ARG A 57 4.167 -7.042 0.382 1.00 0.00 H new ATOM 0 HE ARG A 57 4.982 -5.830 2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.006 -4.581 0.922 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.683 -3.580 2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.594 -4.411 3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.089 -3.486 4.002 1.00 0.00 H new ATOM 553 N SER A 58 9.667 -7.377 1.391 1.00 0.00 N ATOM 554 CA SER A 58 10.908 -8.180 1.345 1.00 0.00 C ATOM 555 C SER A 58 10.711 -9.674 1.642 1.00 0.00 C ATOM 556 O SER A 58 11.215 -10.506 0.851 1.00 0.00 O ATOM 557 CB SER A 58 11.934 -7.605 2.324 1.00 0.00 C ATOM 558 OG SER A 58 12.131 -6.223 2.062 1.00 0.00 O ATOM 559 OXT SER A 58 10.094 -10.013 2.678 1.00 0.00 O ATOM 0 H SER A 58 9.798 -6.515 1.920 1.00 0.00 H new ATOM 0 HA SER A 58 11.262 -8.116 0.316 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.589 -7.744 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.879 -8.140 2.230 1.00 0.00 H new ATOM 0 HG SER A 58 12.787 -5.861 2.693 1.00 0.00 H new