USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=8 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 NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0169 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.648 K(o=0.65,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HE2:sc= -1.59 X(o=-1.6,f=-1.9) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0567 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00717 USER MOD Single : A 36 GLN : amide:sc= 0.595 K(o=0.59,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 47 LYS NZ :NH3+ 172:sc= 1.79 (180deg=1.64) USER MOD Single : A 48 GLN : amide:sc= 0.882 K(o=0.88,f=-0.083) 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 55 GLN : amide:sc= 0.981 K(o=0.98,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00976 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.223 -0.218 -6.311 1.00 0.00 N ATOM 2 CA GLN A 22 -6.231 -1.264 -5.954 1.00 0.00 C ATOM 3 C GLN A 22 -6.396 -1.650 -4.485 1.00 0.00 C ATOM 4 O GLN A 22 -6.462 -0.767 -3.635 1.00 0.00 O ATOM 5 CB GLN A 22 -4.792 -0.794 -6.253 1.00 0.00 C ATOM 6 CG GLN A 22 -3.757 -1.922 -6.088 1.00 0.00 C ATOM 7 CD GLN A 22 -2.344 -1.479 -6.467 1.00 0.00 C ATOM 8 OE1 GLN A 22 -1.919 -0.356 -6.235 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.550 -2.342 -7.062 1.00 0.00 N ATOM 0 HA GLN A 22 -6.414 -2.145 -6.569 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.744 -0.407 -7.271 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.536 0.030 -5.586 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.761 -2.266 -5.054 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.047 -2.770 -6.708 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.882 -3.285 -7.266 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.602 -2.069 -7.320 1.00 0.00 H new ATOM 20 N THR A 23 -6.485 -2.948 -4.177 1.00 0.00 N ATOM 21 CA THR A 23 -6.791 -3.485 -2.833 1.00 0.00 C ATOM 22 C THR A 23 -5.936 -2.886 -1.710 1.00 0.00 C ATOM 23 O THR A 23 -4.724 -2.733 -1.859 1.00 0.00 O ATOM 24 CB THR A 23 -6.658 -5.019 -2.834 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.340 -5.541 -3.957 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.280 -5.679 -1.602 1.00 0.00 C ATOM 0 H THR A 23 -6.343 -3.681 -4.872 1.00 0.00 H new ATOM 0 HA THR A 23 -7.819 -3.192 -2.619 1.00 0.00 H new ATOM 0 HB THR A 23 -5.589 -5.233 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.258 -6.518 -3.965 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.152 -6.760 -1.665 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.789 -5.307 -0.703 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.343 -5.441 -1.559 1.00 0.00 H new ATOM 34 N CYS A 24 -6.576 -2.565 -0.579 1.00 0.00 N ATOM 35 CA CYS A 24 -5.959 -2.006 0.626 1.00 0.00 C ATOM 36 C CYS A 24 -4.811 -2.860 1.201 1.00 0.00 C ATOM 37 O CYS A 24 -4.825 -4.091 1.106 1.00 0.00 O ATOM 38 CB CYS A 24 -7.069 -1.867 1.671 1.00 0.00 C ATOM 39 SG CYS A 24 -6.522 -0.789 3.019 1.00 0.00 S ATOM 0 H CYS A 24 -7.583 -2.694 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.505 -1.051 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.966 -1.456 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.334 -2.848 2.064 1.00 0.00 H new ATOM 44 N TYR A 25 -3.875 -2.214 1.902 1.00 0.00 N ATOM 45 CA TYR A 25 -2.901 -2.888 2.772 1.00 0.00 C ATOM 46 C TYR A 25 -3.525 -3.573 4.011 1.00 0.00 C ATOM 47 O TYR A 25 -2.868 -4.398 4.650 1.00 0.00 O ATOM 48 CB TYR A 25 -1.801 -1.900 3.199 1.00 0.00 C ATOM 49 CG TYR A 25 -2.073 -1.102 4.467 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.155 -0.201 4.539 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.258 -1.303 5.600 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.443 0.468 5.746 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.530 -0.621 6.801 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.632 0.256 6.882 1.00 0.00 C ATOM 55 OH TYR A 25 -2.917 0.865 8.067 1.00 0.00 O ATOM 0 H TYR A 25 -3.769 -1.200 1.883 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.471 -3.693 2.177 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.874 -2.457 3.336 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.633 -1.199 2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.766 -0.023 3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.421 -1.983 5.546 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.284 1.143 5.802 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.894 -0.769 7.661 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.253 0.602 8.738 1.00 0.00 H new ATOM 65 N ASN A 26 -4.780 -3.246 4.350 1.00 0.00 N ATOM 66 CA ASN A 26 -5.439 -3.629 5.606 1.00 0.00 C ATOM 67 C ASN A 26 -6.904 -4.074 5.421 1.00 0.00 C ATOM 68 O ASN A 26 -7.304 -5.117 5.942 1.00 0.00 O ATOM 69 CB ASN A 26 -5.352 -2.410 6.545 1.00 0.00 C ATOM 70 CG ASN A 26 -6.137 -2.595 7.834 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.672 -3.199 8.790 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.352 -2.094 7.901 1.00 0.00 N ATOM 0 H ASN A 26 -5.381 -2.692 3.740 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.932 -4.499 6.023 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.307 -2.219 6.787 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.724 -1.529 6.023 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.905 -2.210 8.750 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.741 -1.590 7.104 1.00 0.00 H new ATOM 79 N CYS A 27 -7.701 -3.289 4.692 1.00 0.00 N ATOM 80 CA CYS A 27 -9.164 -3.386 4.664 1.00 0.00 C ATOM 81 C CYS A 27 -9.719 -4.501 3.742 1.00 0.00 C ATOM 82 O CYS A 27 -10.920 -4.778 3.769 1.00 0.00 O ATOM 83 CB CYS A 27 -9.715 -2.011 4.256 1.00 0.00 C ATOM 84 SG CYS A 27 -9.081 -0.701 5.348 1.00 0.00 S ATOM 0 H CYS A 27 -7.339 -2.550 4.090 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.497 -3.672 5.662 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.436 -1.796 3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.804 -2.026 4.295 1.00 0.00 H new ATOM 89 N GLY A 28 -8.872 -5.129 2.914 1.00 0.00 N ATOM 90 CA GLY A 28 -9.262 -6.198 1.979 1.00 0.00 C ATOM 91 C GLY A 28 -10.287 -5.783 0.909 1.00 0.00 C ATOM 92 O GLY A 28 -11.072 -6.618 0.453 1.00 0.00 O ATOM 0 H GLY A 28 -7.878 -4.905 2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.367 -6.568 1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.673 -7.029 2.552 1.00 0.00 H new ATOM 96 N LYS A 29 -10.298 -4.499 0.520 1.00 0.00 N ATOM 97 CA LYS A 29 -11.295 -3.873 -0.372 1.00 0.00 C ATOM 98 C LYS A 29 -10.636 -3.342 -1.659 1.00 0.00 C ATOM 99 O LYS A 29 -9.849 -2.396 -1.556 1.00 0.00 O ATOM 100 CB LYS A 29 -12.020 -2.748 0.401 1.00 0.00 C ATOM 101 CG LYS A 29 -13.343 -3.198 1.037 1.00 0.00 C ATOM 102 CD LYS A 29 -14.467 -3.312 -0.006 1.00 0.00 C ATOM 103 CE LYS A 29 -15.786 -3.709 0.666 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.901 -3.767 -0.317 1.00 0.00 N ATOM 0 H LYS A 29 -9.585 -3.839 0.829 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.025 -4.621 -0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.360 -2.371 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.216 -1.919 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.202 -4.162 1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.635 -2.487 1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.588 -2.361 -0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.198 -4.053 -0.759 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.673 -4.680 1.147 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.027 -2.991 1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.779 -4.038 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -17.024 -2.833 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.681 -4.470 -1.051 1.00 0.00 H new ATOM 118 N PRO A 30 -10.933 -3.906 -2.852 1.00 0.00 N ATOM 119 CA PRO A 30 -10.374 -3.488 -4.150 1.00 0.00 C ATOM 120 C PRO A 30 -10.462 -1.990 -4.478 1.00 0.00 C ATOM 121 O PRO A 30 -9.557 -1.450 -5.119 1.00 0.00 O ATOM 122 CB PRO A 30 -11.121 -4.313 -5.202 1.00 0.00 C ATOM 123 CG PRO A 30 -11.467 -5.596 -4.458 1.00 0.00 C ATOM 124 CD PRO A 30 -11.753 -5.100 -3.044 1.00 0.00 C ATOM 0 HA PRO A 30 -9.299 -3.666 -4.127 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.015 -3.799 -5.556 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.499 -4.509 -6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.332 -6.096 -4.894 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.643 -6.310 -4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.811 -4.869 -2.920 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.505 -5.864 -2.307 1.00 0.00 H new ATOM 132 N GLY A 31 -11.510 -1.299 -4.017 1.00 0.00 N ATOM 133 CA GLY A 31 -11.777 0.129 -4.272 1.00 0.00 C ATOM 134 C GLY A 31 -10.912 1.115 -3.472 1.00 0.00 C ATOM 135 O GLY A 31 -11.353 2.232 -3.186 1.00 0.00 O ATOM 0 H GLY A 31 -12.226 -1.732 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.632 0.324 -5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.825 0.330 -4.051 1.00 0.00 H new ATOM 139 N HIS A 32 -9.707 0.708 -3.067 1.00 0.00 N ATOM 140 CA HIS A 32 -8.755 1.546 -2.339 1.00 0.00 C ATOM 141 C HIS A 32 -7.784 2.312 -3.252 1.00 0.00 C ATOM 142 O HIS A 32 -7.530 1.951 -4.404 1.00 0.00 O ATOM 143 CB HIS A 32 -8.024 0.706 -1.283 1.00 0.00 C ATOM 144 CG HIS A 32 -8.749 0.699 0.033 1.00 0.00 C ATOM 145 ND1 HIS A 32 -9.920 0.044 0.318 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.365 1.351 1.170 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.238 0.295 1.601 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.300 1.071 2.176 1.00 0.00 N ATOM 0 H HIS A 32 -9.359 -0.235 -3.241 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.327 2.324 -1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.918 -0.317 -1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.018 1.099 -1.140 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.456 -0.533 -0.330 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.490 1.976 1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.122 -0.074 2.100 1.00 0.00 H new ATOM 156 N LEU A 33 -7.263 3.404 -2.689 1.00 0.00 N ATOM 157 CA LEU A 33 -6.377 4.413 -3.271 1.00 0.00 C ATOM 158 C LEU A 33 -5.572 5.066 -2.129 1.00 0.00 C ATOM 159 O LEU A 33 -5.914 4.900 -0.954 1.00 0.00 O ATOM 160 CB LEU A 33 -7.232 5.506 -3.962 1.00 0.00 C ATOM 161 CG LEU A 33 -7.996 5.095 -5.236 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.850 6.270 -5.717 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.052 4.702 -6.373 1.00 0.00 C ATOM 0 H LEU A 33 -7.473 3.625 -1.716 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.710 3.952 -3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.957 5.878 -3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.577 6.340 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.611 4.233 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.391 5.982 -6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.562 6.545 -4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.206 7.121 -5.937 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.636 4.420 -7.249 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.410 5.547 -6.621 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.437 3.858 -6.060 1.00 0.00 H new ATOM 175 N SER A 34 -4.586 5.900 -2.470 1.00 0.00 N ATOM 176 CA SER A 34 -3.861 6.788 -1.538 1.00 0.00 C ATOM 177 C SER A 34 -4.759 7.745 -0.727 1.00 0.00 C ATOM 178 O SER A 34 -4.330 8.284 0.294 1.00 0.00 O ATOM 179 CB SER A 34 -2.855 7.630 -2.330 1.00 0.00 C ATOM 180 OG SER A 34 -1.973 6.789 -3.059 1.00 0.00 O ATOM 0 H SER A 34 -4.255 5.983 -3.431 1.00 0.00 H new ATOM 0 HA SER A 34 -3.378 6.129 -0.817 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.385 8.293 -3.014 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.285 8.263 -1.650 1.00 0.00 H new ATOM 0 HG SER A 34 -1.337 7.340 -3.562 1.00 0.00 H new ATOM 186 N SER A 35 -6.002 7.960 -1.173 1.00 0.00 N ATOM 187 CA SER A 35 -7.044 8.761 -0.510 1.00 0.00 C ATOM 188 C SER A 35 -8.051 7.928 0.307 1.00 0.00 C ATOM 189 O SER A 35 -8.903 8.499 0.992 1.00 0.00 O ATOM 190 CB SER A 35 -7.792 9.566 -1.580 1.00 0.00 C ATOM 191 OG SER A 35 -8.310 8.699 -2.580 1.00 0.00 O ATOM 0 H SER A 35 -6.328 7.560 -2.053 1.00 0.00 H new ATOM 0 HA SER A 35 -6.541 9.410 0.207 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.605 10.127 -1.120 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.119 10.294 -2.034 1.00 0.00 H new ATOM 0 HG SER A 35 -8.786 9.226 -3.255 1.00 0.00 H new ATOM 197 N GLN A 36 -7.954 6.592 0.266 1.00 0.00 N ATOM 198 CA GLN A 36 -8.856 5.658 0.959 1.00 0.00 C ATOM 199 C GLN A 36 -8.183 5.048 2.209 1.00 0.00 C ATOM 200 O GLN A 36 -8.815 4.984 3.265 1.00 0.00 O ATOM 201 CB GLN A 36 -9.290 4.567 -0.040 1.00 0.00 C ATOM 202 CG GLN A 36 -10.604 3.864 0.343 1.00 0.00 C ATOM 203 CD GLN A 36 -11.831 4.633 -0.140 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.355 5.511 0.534 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.337 4.342 -1.322 1.00 0.00 N ATOM 0 H GLN A 36 -7.225 6.116 -0.265 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.736 6.195 1.314 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.403 5.015 -1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.498 3.822 -0.117 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.615 2.861 -0.083 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.651 3.751 1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.911 3.613 -1.894 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.155 4.846 -1.665 1.00 0.00 H new ATOM 214 N CYS A 37 -6.891 4.699 2.102 1.00 0.00 N ATOM 215 CA CYS A 37 -5.972 4.398 3.209 1.00 0.00 C ATOM 216 C CYS A 37 -4.556 4.928 2.913 1.00 0.00 C ATOM 217 O CYS A 37 -4.241 5.359 1.799 1.00 0.00 O ATOM 218 CB CYS A 37 -5.915 2.878 3.494 1.00 0.00 C ATOM 219 SG CYS A 37 -7.214 2.372 4.648 1.00 0.00 S ATOM 0 H CYS A 37 -6.436 4.615 1.193 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.357 4.903 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.022 2.327 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.940 2.620 3.906 1.00 0.00 H new ATOM 224 N ARG A 38 -3.688 4.831 3.927 1.00 0.00 N ATOM 225 CA ARG A 38 -2.256 5.162 3.898 1.00 0.00 C ATOM 226 C ARG A 38 -1.508 4.555 2.701 1.00 0.00 C ATOM 227 O ARG A 38 -0.656 5.233 2.127 1.00 0.00 O ATOM 228 CB ARG A 38 -1.610 4.726 5.225 1.00 0.00 C ATOM 229 CG ARG A 38 -2.182 5.411 6.485 1.00 0.00 C ATOM 230 CD ARG A 38 -3.036 4.494 7.383 1.00 0.00 C ATOM 231 NE ARG A 38 -4.424 4.286 6.903 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.461 5.086 7.107 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.347 6.235 7.705 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.647 4.744 6.694 1.00 0.00 N ATOM 0 H ARG A 38 -3.983 4.500 4.845 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.175 6.242 3.775 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.727 3.648 5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.540 4.927 5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.355 5.807 7.074 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.789 6.262 6.176 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.544 3.525 7.464 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.071 4.919 8.386 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.598 3.440 6.360 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.435 6.549 8.036 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.170 6.822 7.843 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.782 3.856 6.210 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.441 5.364 6.854 1.00 0.00 H new ATOM 248 N ALA A 39 -1.850 3.330 2.293 1.00 0.00 N ATOM 249 CA ALA A 39 -1.395 2.707 1.046 1.00 0.00 C ATOM 250 C ALA A 39 -2.307 1.539 0.593 1.00 0.00 C ATOM 251 O ALA A 39 -2.997 0.936 1.423 1.00 0.00 O ATOM 252 CB ALA A 39 0.032 2.178 1.257 1.00 0.00 C ATOM 0 H ALA A 39 -2.468 2.727 2.836 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.429 3.465 0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.386 1.711 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.691 3.005 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.032 1.442 2.061 1.00 0.00 H new ATOM 258 N PRO A 40 -2.266 1.152 -0.698 1.00 0.00 N ATOM 259 CA PRO A 40 -2.701 -0.171 -1.152 1.00 0.00 C ATOM 260 C PRO A 40 -1.703 -1.270 -0.724 1.00 0.00 C ATOM 261 O PRO A 40 -0.616 -0.982 -0.219 1.00 0.00 O ATOM 262 CB PRO A 40 -2.798 -0.041 -2.676 1.00 0.00 C ATOM 263 CG PRO A 40 -1.696 0.962 -3.013 1.00 0.00 C ATOM 264 CD PRO A 40 -1.701 1.908 -1.812 1.00 0.00 C ATOM 0 HA PRO A 40 -3.652 -0.470 -0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.637 -0.998 -3.173 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.779 0.319 -2.988 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.730 0.472 -3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.905 1.491 -3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.691 2.247 -1.580 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.296 2.797 -2.020 1.00 0.00 H new ATOM 272 N LYS A 41 -2.046 -2.539 -0.982 1.00 0.00 N ATOM 273 CA LYS A 41 -1.281 -3.761 -0.636 1.00 0.00 C ATOM 274 C LYS A 41 0.172 -3.806 -1.147 1.00 0.00 C ATOM 275 O LYS A 41 0.973 -4.602 -0.657 1.00 0.00 O ATOM 276 CB LYS A 41 -2.102 -4.982 -1.098 1.00 0.00 C ATOM 277 CG LYS A 41 -1.667 -6.299 -0.434 1.00 0.00 C ATOM 278 CD LYS A 41 -2.635 -7.439 -0.778 1.00 0.00 C ATOM 279 CE LYS A 41 -2.164 -8.739 -0.112 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.073 -9.875 -0.418 1.00 0.00 N ATOM 0 H LYS A 41 -2.916 -2.762 -1.467 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.149 -3.765 0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.155 -4.805 -0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.012 -5.082 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.661 -6.560 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.625 -6.168 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.640 -7.189 -0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.687 -7.571 -1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.156 -8.978 -0.452 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.111 -8.596 0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.722 -10.736 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.029 -9.658 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.104 -10.027 -1.446 1.00 0.00 H new ATOM 294 N VAL A 42 0.541 -2.915 -2.066 1.00 0.00 N ATOM 295 CA VAL A 42 1.927 -2.628 -2.481 1.00 0.00 C ATOM 296 C VAL A 42 2.838 -2.262 -1.295 1.00 0.00 C ATOM 297 O VAL A 42 4.015 -2.617 -1.301 1.00 0.00 O ATOM 298 CB VAL A 42 1.927 -1.484 -3.521 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.327 -1.145 -4.038 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.067 -1.832 -4.744 1.00 0.00 C ATOM 0 H VAL A 42 -0.141 -2.346 -2.567 1.00 0.00 H new ATOM 0 HA VAL A 42 2.332 -3.539 -2.922 1.00 0.00 H new ATOM 0 HB VAL A 42 1.518 -0.625 -2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.260 -0.335 -4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.957 -0.834 -3.205 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.762 -2.024 -4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.091 -1.005 -5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.459 -2.730 -5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.039 -2.009 -4.428 1.00 0.00 H new ATOM 310 N CYS A 43 2.306 -1.575 -0.276 1.00 0.00 N ATOM 311 CA CYS A 43 3.063 -0.968 0.821 1.00 0.00 C ATOM 312 C CYS A 43 2.220 -0.918 2.122 1.00 0.00 C ATOM 313 O CYS A 43 1.348 -1.758 2.351 1.00 0.00 O ATOM 314 CB CYS A 43 3.515 0.416 0.312 1.00 0.00 C ATOM 315 SG CYS A 43 4.778 1.151 1.385 1.00 0.00 S ATOM 0 H CYS A 43 1.301 -1.422 -0.192 1.00 0.00 H new ATOM 0 HA CYS A 43 3.939 -1.556 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.909 0.320 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.654 1.082 0.256 1.00 0.00 H new ATOM 320 N PHE A 44 2.503 0.054 2.984 1.00 0.00 N ATOM 321 CA PHE A 44 1.723 0.443 4.163 1.00 0.00 C ATOM 322 C PHE A 44 1.631 1.975 4.341 1.00 0.00 C ATOM 323 O PHE A 44 0.693 2.447 4.986 1.00 0.00 O ATOM 324 CB PHE A 44 2.319 -0.214 5.419 1.00 0.00 C ATOM 325 CG PHE A 44 3.569 0.466 5.953 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.824 0.225 5.360 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.467 1.378 7.023 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.966 0.896 5.832 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.611 2.048 7.494 1.00 0.00 C ATOM 330 CZ PHE A 44 5.860 1.809 6.897 1.00 0.00 C ATOM 0 H PHE A 44 3.337 0.631 2.874 1.00 0.00 H new ATOM 0 HA PHE A 44 0.703 0.089 4.011 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.562 -0.222 6.203 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.555 -1.254 5.193 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.909 -0.476 4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.507 1.563 7.483 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.927 0.710 5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.529 2.746 8.314 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.738 2.326 7.255 1.00 0.00 H new ATOM 340 N LYS A 45 2.566 2.755 3.763 1.00 0.00 N ATOM 341 CA LYS A 45 2.597 4.230 3.857 1.00 0.00 C ATOM 342 C LYS A 45 3.370 4.913 2.719 1.00 0.00 C ATOM 343 O LYS A 45 2.815 5.792 2.056 1.00 0.00 O ATOM 344 CB LYS A 45 3.198 4.613 5.227 1.00 0.00 C ATOM 345 CG LYS A 45 3.160 6.125 5.502 1.00 0.00 C ATOM 346 CD LYS A 45 3.734 6.436 6.892 1.00 0.00 C ATOM 347 CE LYS A 45 3.700 7.948 7.150 1.00 0.00 C ATOM 348 NZ LYS A 45 4.264 8.287 8.483 1.00 0.00 N ATOM 0 H LYS A 45 3.333 2.373 3.209 1.00 0.00 H new ATOM 0 HA LYS A 45 1.572 4.589 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.652 4.093 6.014 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.231 4.267 5.273 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.733 6.653 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.134 6.486 5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.158 5.916 7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.759 6.070 6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.265 8.463 6.373 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.672 8.306 7.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.226 9.317 8.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.709 7.815 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.252 7.967 8.533 1.00 0.00 H new ATOM 362 N CYS A 46 4.632 4.540 2.497 1.00 0.00 N ATOM 363 CA CYS A 46 5.561 5.231 1.595 1.00 0.00 C ATOM 364 C CYS A 46 5.286 5.016 0.089 1.00 0.00 C ATOM 365 O CYS A 46 5.475 5.953 -0.690 1.00 0.00 O ATOM 366 CB CYS A 46 7.007 4.889 2.004 1.00 0.00 C ATOM 367 SG CYS A 46 7.211 3.190 2.618 1.00 0.00 S ATOM 0 H CYS A 46 5.049 3.727 2.951 1.00 0.00 H new ATOM 0 HA CYS A 46 5.397 6.302 1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.662 5.037 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.331 5.586 2.776 1.00 0.00 H new ATOM 372 N LYS A 47 4.770 3.841 -0.309 1.00 0.00 N ATOM 373 CA LYS A 47 4.169 3.490 -1.624 1.00 0.00 C ATOM 374 C LYS A 47 4.867 3.989 -2.913 1.00 0.00 C ATOM 375 O LYS A 47 4.218 4.135 -3.950 1.00 0.00 O ATOM 376 CB LYS A 47 2.651 3.779 -1.574 1.00 0.00 C ATOM 377 CG LYS A 47 2.293 5.266 -1.424 1.00 0.00 C ATOM 378 CD LYS A 47 0.780 5.467 -1.268 1.00 0.00 C ATOM 379 CE LYS A 47 0.463 6.901 -0.828 1.00 0.00 C ATOM 380 NZ LYS A 47 0.768 7.121 0.612 1.00 0.00 N ATOM 0 H LYS A 47 4.757 3.042 0.325 1.00 0.00 H new ATOM 0 HA LYS A 47 4.351 2.422 -1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.190 3.397 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.216 3.227 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.807 5.679 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.646 5.816 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.281 5.253 -2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.389 4.762 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.039 7.602 -1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.590 7.113 -1.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.669 8.132 0.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.106 6.570 1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.742 6.815 0.811 1.00 0.00 H new ATOM 394 N GLN A 48 6.181 4.231 -2.879 1.00 0.00 N ATOM 395 CA GLN A 48 6.973 4.661 -4.046 1.00 0.00 C ATOM 396 C GLN A 48 7.074 3.556 -5.132 1.00 0.00 C ATOM 397 O GLN A 48 7.039 2.374 -4.770 1.00 0.00 O ATOM 398 CB GLN A 48 8.375 5.114 -3.596 1.00 0.00 C ATOM 399 CG GLN A 48 8.375 6.284 -2.598 1.00 0.00 C ATOM 400 CD GLN A 48 7.642 7.517 -3.129 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.102 8.213 -4.023 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.469 7.825 -2.617 1.00 0.00 N ATOM 0 H GLN A 48 6.737 4.134 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 48 6.453 5.503 -4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.889 4.266 -3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.950 5.403 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.907 5.962 -1.668 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.404 6.553 -2.361 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.072 7.254 -1.871 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.957 8.635 -2.967 1.00 0.00 H new ATOM 411 N PRO A 49 7.243 3.897 -6.432 1.00 0.00 N ATOM 412 CA PRO A 49 7.089 2.987 -7.586 1.00 0.00 C ATOM 413 C PRO A 49 7.837 1.639 -7.610 1.00 0.00 C ATOM 414 O PRO A 49 7.434 0.753 -8.368 1.00 0.00 O ATOM 415 CB PRO A 49 7.492 3.814 -8.811 1.00 0.00 C ATOM 416 CG PRO A 49 7.102 5.232 -8.420 1.00 0.00 C ATOM 417 CD PRO A 49 7.409 5.265 -6.925 1.00 0.00 C ATOM 0 HA PRO A 49 6.055 2.646 -7.544 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.559 3.733 -9.018 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.968 3.486 -9.708 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.679 5.976 -8.968 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.050 5.433 -8.622 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.424 5.621 -6.746 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.736 5.948 -6.407 1.00 0.00 H new ATOM 425 N GLY A 50 8.904 1.454 -6.823 1.00 0.00 N ATOM 426 CA GLY A 50 9.675 0.195 -6.779 1.00 0.00 C ATOM 427 C GLY A 50 10.399 -0.114 -5.460 1.00 0.00 C ATOM 428 O GLY A 50 11.076 -1.139 -5.362 1.00 0.00 O ATOM 0 H GLY A 50 9.262 2.173 -6.195 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.997 -0.629 -6.998 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.416 0.219 -7.578 1.00 0.00 H new ATOM 432 N HIS A 51 10.266 0.741 -4.440 1.00 0.00 N ATOM 433 CA HIS A 51 10.948 0.595 -3.142 1.00 0.00 C ATOM 434 C HIS A 51 10.533 -0.668 -2.356 1.00 0.00 C ATOM 435 O HIS A 51 11.307 -1.205 -1.559 1.00 0.00 O ATOM 436 CB HIS A 51 10.667 1.852 -2.295 1.00 0.00 C ATOM 437 CG HIS A 51 9.331 1.809 -1.585 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.080 1.747 -2.168 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.161 1.561 -0.251 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.190 1.449 -1.210 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.800 1.332 -0.021 1.00 0.00 N ATOM 0 H HIS A 51 9.672 1.569 -4.491 1.00 0.00 H new ATOM 0 HA HIS A 51 12.012 0.482 -3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.460 1.968 -1.556 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.700 2.731 -2.939 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.870 1.901 -3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.942 1.545 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.130 1.321 -1.373 1.00 0.00 H new ATOM 449 N PHE A 52 9.289 -1.123 -2.545 1.00 0.00 N ATOM 450 CA PHE A 52 8.610 -2.092 -1.680 1.00 0.00 C ATOM 451 C PHE A 52 9.316 -3.449 -1.641 1.00 0.00 C ATOM 452 O PHE A 52 9.502 -4.001 -0.556 1.00 0.00 O ATOM 453 CB PHE A 52 7.138 -2.215 -2.102 1.00 0.00 C ATOM 454 CG PHE A 52 6.887 -2.303 -3.599 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.927 -3.546 -4.262 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.613 -1.133 -4.335 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.714 -3.613 -5.650 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.389 -1.203 -5.719 1.00 0.00 C ATOM 459 CZ PHE A 52 6.447 -2.440 -6.380 1.00 0.00 C ATOM 0 H PHE A 52 8.711 -0.817 -3.328 1.00 0.00 H new ATOM 0 HA PHE A 52 8.651 -1.719 -0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.716 -3.102 -1.629 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.594 -1.355 -1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.122 -4.449 -3.703 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.575 -0.178 -3.832 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.755 -4.566 -6.157 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.172 -0.304 -6.276 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.287 -2.491 -7.447 1.00 0.00 H new ATOM 469 N SER A 53 9.806 -3.937 -2.782 1.00 0.00 N ATOM 470 CA SER A 53 10.576 -5.188 -2.912 1.00 0.00 C ATOM 471 C SER A 53 11.904 -5.206 -2.136 1.00 0.00 C ATOM 472 O SER A 53 12.555 -6.251 -2.069 1.00 0.00 O ATOM 473 CB SER A 53 10.863 -5.466 -4.394 1.00 0.00 C ATOM 474 OG SER A 53 9.654 -5.504 -5.138 1.00 0.00 O ATOM 0 H SER A 53 9.677 -3.461 -3.675 1.00 0.00 H new ATOM 0 HA SER A 53 9.951 -5.964 -2.471 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.519 -4.693 -4.794 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.389 -6.415 -4.496 1.00 0.00 H new ATOM 0 HG SER A 53 9.855 -5.680 -6.081 1.00 0.00 H new ATOM 480 N LYS A 54 12.310 -4.071 -1.546 1.00 0.00 N ATOM 481 CA LYS A 54 13.569 -3.860 -0.809 1.00 0.00 C ATOM 482 C LYS A 54 13.355 -3.276 0.604 1.00 0.00 C ATOM 483 O LYS A 54 14.340 -2.968 1.278 1.00 0.00 O ATOM 484 CB LYS A 54 14.494 -2.944 -1.643 1.00 0.00 C ATOM 485 CG LYS A 54 14.769 -3.396 -3.090 1.00 0.00 C ATOM 486 CD LYS A 54 15.535 -4.724 -3.182 1.00 0.00 C ATOM 487 CE LYS A 54 15.698 -5.126 -4.653 1.00 0.00 C ATOM 488 NZ LYS A 54 16.402 -6.429 -4.790 1.00 0.00 N ATOM 0 H LYS A 54 11.737 -3.227 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 54 14.034 -4.835 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.054 -1.947 -1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.448 -2.856 -1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.820 -3.496 -3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 54 15.339 -2.621 -3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.513 -4.624 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.999 -5.503 -2.639 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.717 -5.191 -5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.255 -4.353 -5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.495 -6.669 -5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 17.347 -6.359 -4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.857 -7.171 -4.306 1.00 0.00 H new ATOM 502 N GLN A 55 12.104 -3.109 1.055 1.00 0.00 N ATOM 503 CA GLN A 55 11.786 -2.486 2.354 1.00 0.00 C ATOM 504 C GLN A 55 10.484 -2.991 3.014 1.00 0.00 C ATOM 505 O GLN A 55 10.484 -3.261 4.217 1.00 0.00 O ATOM 506 CB GLN A 55 11.710 -0.960 2.154 1.00 0.00 C ATOM 507 CG GLN A 55 11.694 -0.192 3.485 1.00 0.00 C ATOM 508 CD GLN A 55 11.411 1.292 3.278 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.297 2.112 3.075 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.157 1.686 3.319 1.00 0.00 N ATOM 0 H GLN A 55 11.280 -3.402 0.530 1.00 0.00 H new ATOM 0 HA GLN A 55 12.583 -2.770 3.041 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.562 -0.632 1.559 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.812 -0.715 1.586 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.936 -0.619 4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.654 -0.313 3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.414 1.007 3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.927 2.670 3.182 1.00 0.00 H new ATOM 519 N CYS A 56 9.389 -3.114 2.251 1.00 0.00 N ATOM 520 CA CYS A 56 8.026 -3.268 2.784 1.00 0.00 C ATOM 521 C CYS A 56 7.385 -4.629 2.447 1.00 0.00 C ATOM 522 O CYS A 56 6.553 -5.129 3.210 1.00 0.00 O ATOM 523 CB CYS A 56 7.162 -2.102 2.263 1.00 0.00 C ATOM 524 SG CYS A 56 7.842 -0.505 2.797 1.00 0.00 S ATOM 0 H CYS A 56 9.425 -3.109 1.232 1.00 0.00 H new ATOM 0 HA CYS A 56 8.085 -3.242 3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.115 -2.136 1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.141 -2.208 2.630 1.00 0.00 H new ATOM 529 N ARG A 57 7.790 -5.245 1.329 1.00 0.00 N ATOM 530 CA ARG A 57 7.368 -6.566 0.815 1.00 0.00 C ATOM 531 C ARG A 57 8.558 -7.531 0.628 1.00 0.00 C ATOM 532 O ARG A 57 8.359 -8.676 0.213 1.00 0.00 O ATOM 533 CB ARG A 57 6.622 -6.388 -0.527 1.00 0.00 C ATOM 534 CG ARG A 57 5.358 -5.507 -0.528 1.00 0.00 C ATOM 535 CD ARG A 57 4.183 -6.050 0.297 1.00 0.00 C ATOM 536 NE ARG A 57 4.240 -5.564 1.687 1.00 0.00 N ATOM 537 CZ ARG A 57 3.420 -4.729 2.298 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.291 -4.341 1.788 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.752 -4.250 3.459 1.00 0.00 N ATOM 0 H ARG A 57 8.471 -4.805 0.710 1.00 0.00 H new ATOM 0 HA ARG A 57 6.704 -7.009 1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.324 -5.970 -1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.343 -7.377 -0.890 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.622 -4.520 -0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.027 -5.375 -1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.242 -5.744 -0.160 1.00 0.00 H new ATOM 0 HD3 ARG A 57 4.202 -7.140 0.289 1.00 0.00 H new ATOM 0 HE ARG A 57 5.013 -5.919 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.001 -4.684 0.872 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.694 -3.694 2.303 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.637 -4.520 3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.127 -3.604 3.942 1.00 0.00 H new ATOM 553 N SER A 58 9.782 -7.070 0.919 1.00 0.00 N ATOM 554 CA SER A 58 11.047 -7.831 0.906 1.00 0.00 C ATOM 555 C SER A 58 11.020 -9.107 1.761 1.00 0.00 C ATOM 556 O SER A 58 11.502 -10.154 1.271 1.00 0.00 O ATOM 557 CB SER A 58 12.210 -6.920 1.319 1.00 0.00 C ATOM 558 OG SER A 58 11.876 -6.156 2.468 1.00 0.00 O ATOM 559 OXT SER A 58 10.544 -9.059 2.919 1.00 0.00 O ATOM 0 H SER A 58 9.929 -6.097 1.187 1.00 0.00 H new ATOM 0 HA SER A 58 11.190 -8.173 -0.119 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.094 -7.524 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.464 -6.253 0.495 1.00 0.00 H new ATOM 0 HG SER A 58 12.634 -5.585 2.713 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.076 0.545 3.853 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.901 1.187 1.829 1.00 0.00 ZN