USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 31 HIS : no HD1:sc= -4.73! C(o=-7.7!,f=-9.3!) USER MOD Set 1.2: A 38 SER OG : rot 177:sc= -2.96! USER MOD Set 2.1: A 32 CYS SG : rot 142:sc= 0.287 USER MOD Set 2.2: A 35 CYS SG : rot 56:sc= 0.437 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -0.365 X(o=0.16,f=-0.25) USER MOD Set 2.4: A 49 MET CE :methyl -169:sc= 0 (180deg=-0.0368) USER MOD Set 2.5: A 54 HIS : no HE2:sc= -0.202 K(o=0.16,f=-3.5) USER MOD Set 3.1: A 4 CYS SG : rot 147:sc= 0.58 USER MOD Set 3.2: A 7 CYS SG : rot 126:sc= 0.279 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -3.03! X(o=-2.1!,f=-2.1) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.0534 K(o=-2.1,f=-3.8) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.149 (180deg=-0.761) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.0198 (180deg=-0.192) USER MOD Single : A 15 SER OG : rot 180:sc= -0.598 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -90:sc= -0.0235! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0271 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.56! C(o=-1.6!,f=-4!) USER MOD Single : A 40 LYS NZ :NH3+ 169:sc= -0.669 (180deg=-1.1) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0016 USER MOD Single : A 42 LYS NZ :NH3+ 144:sc= -0.182 (180deg=-0.962) USER MOD Single : A 44 ASN : amide:sc= -0.0318 K(o=-0.032,f=-1.9!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0102 USER MOD Single : A 52 LYS NZ :NH3+ -109:sc= -1.23 (180deg=-3.04!) USER MOD Single : A 55 SER OG : rot -166:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -13.902 -8.407 -7.608 1.00 0.00 N ATOM 26 CA TYR A 2 -14.639 -7.298 -6.953 1.00 0.00 C ATOM 27 C TYR A 2 -16.145 -7.477 -7.108 1.00 0.00 C ATOM 28 O TYR A 2 -16.839 -6.573 -7.545 1.00 0.00 O ATOM 29 CB TYR A 2 -14.244 -5.986 -7.629 1.00 0.00 C ATOM 30 CG TYR A 2 -12.742 -5.753 -7.467 1.00 0.00 C ATOM 31 CD1 TYR A 2 -12.238 -5.233 -6.294 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.872 -6.041 -8.499 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.884 -5.001 -6.154 1.00 0.00 C ATOM 34 CE2 TYR A 2 -10.519 -5.811 -8.359 1.00 0.00 C ATOM 35 CZ TYR A 2 -10.014 -5.290 -7.186 1.00 0.00 C ATOM 36 OH TYR A 2 -8.661 -5.060 -7.046 1.00 0.00 O ATOM 0 HA TYR A 2 -14.389 -7.292 -5.892 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -14.504 -6.018 -8.687 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -14.800 -5.158 -7.189 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.908 -5.005 -5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -12.253 -6.450 -9.423 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -10.503 -4.591 -5.231 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.850 -6.041 -9.175 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.198 -5.322 -7.869 1.00 0.00 H new ATOM 46 N ILE A 3 -16.618 -8.644 -6.755 1.00 0.00 N ATOM 47 CA ILE A 3 -18.075 -8.922 -6.865 1.00 0.00 C ATOM 48 C ILE A 3 -18.639 -9.311 -5.507 1.00 0.00 C ATOM 49 O ILE A 3 -18.265 -10.325 -4.952 1.00 0.00 O ATOM 50 CB ILE A 3 -18.269 -10.093 -7.830 1.00 0.00 C ATOM 51 CG1 ILE A 3 -17.447 -9.864 -9.090 1.00 0.00 C ATOM 52 CG2 ILE A 3 -19.753 -10.166 -8.220 1.00 0.00 C ATOM 53 CD1 ILE A 3 -17.707 -11.006 -10.075 1.00 0.00 C ATOM 0 H ILE A 3 -16.055 -9.415 -6.395 1.00 0.00 H new ATOM 0 HA ILE A 3 -18.590 -8.031 -7.224 1.00 0.00 H new ATOM 0 HB ILE A 3 -17.950 -11.018 -7.350 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -17.713 -8.909 -9.543 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -16.386 -9.815 -8.843 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -19.908 -10.997 -8.908 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.357 -10.318 -7.326 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.049 -9.235 -8.703 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -17.120 -10.847 -10.980 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -17.420 -11.953 -9.618 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -18.767 -11.033 -10.330 1.00 0.00 H new ATOM 65 N CYS A 4 -19.529 -8.505 -4.987 1.00 0.00 N ATOM 66 CA CYS A 4 -20.100 -8.849 -3.666 1.00 0.00 C ATOM 67 C CYS A 4 -20.865 -10.159 -3.730 1.00 0.00 C ATOM 68 O CYS A 4 -21.904 -10.251 -4.353 1.00 0.00 O ATOM 69 CB CYS A 4 -21.061 -7.749 -3.207 1.00 0.00 C ATOM 70 SG CYS A 4 -22.040 -8.114 -1.730 1.00 0.00 S ATOM 0 H CYS A 4 -19.874 -7.645 -5.413 1.00 0.00 H new ATOM 0 HA CYS A 4 -19.274 -8.947 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -20.483 -6.844 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -21.745 -7.527 -4.026 1.00 0.00 H new ATOM 0 HG CYS A 4 -22.233 -7.019 -1.056 1.00 0.00 H new ATOM 75 N GLU A 5 -20.332 -11.147 -3.081 1.00 0.00 N ATOM 76 CA GLU A 5 -20.996 -12.469 -3.078 1.00 0.00 C ATOM 77 C GLU A 5 -22.387 -12.395 -2.451 1.00 0.00 C ATOM 78 O GLU A 5 -23.203 -13.273 -2.650 1.00 0.00 O ATOM 79 CB GLU A 5 -20.137 -13.439 -2.254 1.00 0.00 C ATOM 80 CG GLU A 5 -18.973 -13.937 -3.114 1.00 0.00 C ATOM 81 CD GLU A 5 -18.321 -12.748 -3.823 1.00 0.00 C ATOM 82 OE1 GLU A 5 -17.847 -11.884 -3.104 1.00 0.00 O ATOM 83 OE2 GLU A 5 -18.334 -12.771 -5.043 1.00 0.00 O ATOM 0 H GLU A 5 -19.462 -11.095 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 5 -21.103 -12.807 -4.109 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -19.758 -12.940 -1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -20.741 -14.281 -1.916 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -18.240 -14.450 -2.492 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -19.331 -14.660 -3.847 1.00 0.00 H new ATOM 90 N GLU A 6 -22.637 -11.352 -1.701 1.00 0.00 N ATOM 91 CA GLU A 6 -23.962 -11.224 -1.066 1.00 0.00 C ATOM 92 C GLU A 6 -24.975 -10.616 -2.030 1.00 0.00 C ATOM 93 O GLU A 6 -25.902 -11.276 -2.455 1.00 0.00 O ATOM 94 CB GLU A 6 -23.828 -10.314 0.163 1.00 0.00 C ATOM 95 CG GLU A 6 -24.982 -10.602 1.126 1.00 0.00 C ATOM 96 CD GLU A 6 -24.897 -9.648 2.318 1.00 0.00 C ATOM 97 OE1 GLU A 6 -23.900 -9.740 3.016 1.00 0.00 O ATOM 98 OE2 GLU A 6 -25.833 -8.880 2.465 1.00 0.00 O ATOM 0 H GLU A 6 -21.981 -10.595 -1.508 1.00 0.00 H new ATOM 0 HA GLU A 6 -24.314 -12.215 -0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -22.873 -10.488 0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -23.843 -9.267 -0.140 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -25.937 -10.479 0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -24.935 -11.636 1.469 1.00 0.00 H new ATOM 105 N CYS A 7 -24.782 -9.367 -2.362 1.00 0.00 N ATOM 106 CA CYS A 7 -25.733 -8.715 -3.300 1.00 0.00 C ATOM 107 C CYS A 7 -25.467 -9.169 -4.722 1.00 0.00 C ATOM 108 O CYS A 7 -26.356 -9.629 -5.411 1.00 0.00 O ATOM 109 CB CYS A 7 -25.531 -7.194 -3.252 1.00 0.00 C ATOM 110 SG CYS A 7 -25.415 -6.411 -1.647 1.00 0.00 S ATOM 0 H CYS A 7 -24.018 -8.780 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 7 -26.747 -8.986 -3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -24.620 -6.961 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -26.358 -6.730 -3.791 1.00 0.00 H new ATOM 0 HG CYS A 7 -24.316 -5.720 -1.580 1.00 0.00 H new ATOM 115 N GLY A 8 -24.232 -9.025 -5.130 1.00 0.00 N ATOM 116 CA GLY A 8 -23.848 -9.433 -6.507 1.00 0.00 C ATOM 117 C GLY A 8 -23.427 -8.203 -7.313 1.00 0.00 C ATOM 118 O GLY A 8 -23.396 -8.235 -8.526 1.00 0.00 O ATOM 0 H GLY A 8 -23.474 -8.641 -4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -23.029 -10.152 -6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -24.686 -9.930 -6.996 1.00 0.00 H new ATOM 122 N ILE A 9 -23.110 -7.137 -6.617 1.00 0.00 N ATOM 123 CA ILE A 9 -22.694 -5.911 -7.330 1.00 0.00 C ATOM 124 C ILE A 9 -21.403 -6.156 -8.104 1.00 0.00 C ATOM 125 O ILE A 9 -20.459 -6.707 -7.574 1.00 0.00 O ATOM 126 CB ILE A 9 -22.478 -4.784 -6.302 1.00 0.00 C ATOM 127 CG1 ILE A 9 -22.575 -3.432 -6.997 1.00 0.00 C ATOM 128 CG2 ILE A 9 -21.071 -4.906 -5.683 1.00 0.00 C ATOM 129 CD1 ILE A 9 -24.035 -2.973 -7.002 1.00 0.00 C ATOM 0 H ILE A 9 -23.124 -7.072 -5.599 1.00 0.00 H new ATOM 0 HA ILE A 9 -23.472 -5.626 -8.038 1.00 0.00 H new ATOM 0 HB ILE A 9 -23.239 -4.867 -5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.953 -2.700 -6.483 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.201 -3.507 -8.018 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.923 -4.107 -4.957 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -20.975 -5.871 -5.186 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -20.320 -4.826 -6.469 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -24.111 -2.006 -7.498 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -24.644 -3.703 -7.535 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -24.392 -2.883 -5.976 1.00 0.00 H new ATOM 141 N ARG A 10 -21.393 -5.750 -9.348 1.00 0.00 N ATOM 142 CA ARG A 10 -20.176 -5.948 -10.182 1.00 0.00 C ATOM 143 C ARG A 10 -19.429 -4.636 -10.376 1.00 0.00 C ATOM 144 O ARG A 10 -19.842 -3.799 -11.155 1.00 0.00 O ATOM 145 CB ARG A 10 -20.616 -6.464 -11.558 1.00 0.00 C ATOM 146 CG ARG A 10 -19.388 -6.967 -12.322 1.00 0.00 C ATOM 147 CD ARG A 10 -19.417 -8.497 -12.377 1.00 0.00 C ATOM 148 NE ARG A 10 -20.471 -8.927 -13.339 1.00 0.00 N ATOM 149 CZ ARG A 10 -20.136 -9.641 -14.378 1.00 0.00 C ATOM 150 NH1 ARG A 10 -19.608 -10.819 -14.188 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.340 -9.154 -15.571 1.00 0.00 N ATOM 0 H ARG A 10 -22.173 -5.292 -9.818 1.00 0.00 H new ATOM 0 HA ARG A 10 -19.516 -6.657 -9.682 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -21.343 -7.268 -11.443 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -21.107 -5.668 -12.118 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -19.380 -6.556 -13.331 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -18.476 -6.627 -11.832 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.445 -8.881 -12.687 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.621 -8.906 -11.387 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.445 -8.665 -13.186 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.464 -11.166 -13.240 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.339 -11.392 -14.988 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.755 -8.229 -15.680 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.084 -9.698 -16.395 1.00 0.00 H new ATOM 178 N LYS A 12 -15.869 -3.294 -11.493 1.00 0.00 N ATOM 179 CA LYS A 12 -14.523 -3.565 -12.041 1.00 0.00 C ATOM 180 C LYS A 12 -13.440 -2.709 -11.380 1.00 0.00 C ATOM 181 O LYS A 12 -12.322 -2.666 -11.858 1.00 0.00 O ATOM 182 CB LYS A 12 -14.551 -3.252 -13.543 1.00 0.00 C ATOM 183 CG LYS A 12 -15.646 -4.092 -14.207 1.00 0.00 C ATOM 184 CD LYS A 12 -15.653 -3.813 -15.712 1.00 0.00 C ATOM 185 CE LYS A 12 -16.647 -4.757 -16.392 1.00 0.00 C ATOM 186 NZ LYS A 12 -17.890 -4.880 -15.579 1.00 0.00 N ATOM 0 HA LYS A 12 -14.279 -4.609 -11.847 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.742 -2.191 -13.703 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.583 -3.473 -13.992 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.470 -5.152 -14.023 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -16.618 -3.851 -13.776 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.930 -2.776 -15.901 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.655 -3.957 -16.126 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.891 -4.383 -17.386 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.193 -5.739 -16.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -18.669 -5.211 -16.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -17.735 -5.562 -14.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -18.135 -3.953 -15.176 1.00 0.00 H new ATOM 200 N LYS A 13 -13.783 -2.037 -10.304 1.00 0.00 N ATOM 201 CA LYS A 13 -12.765 -1.186 -9.619 1.00 0.00 C ATOM 202 C LYS A 13 -12.877 -1.310 -8.078 1.00 0.00 C ATOM 203 O LYS A 13 -13.954 -1.537 -7.561 1.00 0.00 O ATOM 204 CB LYS A 13 -13.034 0.275 -10.010 1.00 0.00 C ATOM 205 CG LYS A 13 -12.604 0.492 -11.464 1.00 0.00 C ATOM 206 CD LYS A 13 -12.886 1.944 -11.866 1.00 0.00 C ATOM 207 CE LYS A 13 -11.612 2.772 -11.681 1.00 0.00 C ATOM 208 NZ LYS A 13 -10.627 2.458 -12.754 1.00 0.00 N ATOM 0 H LYS A 13 -14.710 -2.042 -9.879 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.769 -1.509 -9.920 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.093 0.507 -9.892 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.485 0.948 -9.351 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.543 0.271 -11.578 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.144 -0.190 -12.120 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.216 1.989 -12.904 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.692 2.353 -11.257 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.855 3.834 -11.702 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.174 2.564 -10.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.967 3.254 -12.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.096 1.601 -12.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.129 2.299 -13.651 1.00 0.00 H new ATOM 222 N PRO A 14 -11.753 -1.160 -7.360 1.00 0.00 N ATOM 223 CA PRO A 14 -11.765 -1.258 -5.894 1.00 0.00 C ATOM 224 C PRO A 14 -12.613 -0.158 -5.263 1.00 0.00 C ATOM 225 O PRO A 14 -13.675 -0.425 -4.751 1.00 0.00 O ATOM 226 CB PRO A 14 -10.291 -1.063 -5.472 1.00 0.00 C ATOM 227 CG PRO A 14 -9.489 -0.688 -6.748 1.00 0.00 C ATOM 228 CD PRO A 14 -10.419 -0.904 -7.948 1.00 0.00 C ATOM 0 HA PRO A 14 -12.188 -2.209 -5.570 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.207 -0.277 -4.721 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.896 -1.975 -5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.155 0.349 -6.702 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.596 -1.307 -6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.435 -0.028 -8.597 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.088 -1.746 -8.557 1.00 0.00 H new ATOM 236 N SER A 15 -12.115 1.059 -5.325 1.00 0.00 N ATOM 237 CA SER A 15 -12.862 2.215 -4.736 1.00 0.00 C ATOM 238 C SER A 15 -14.369 1.997 -4.784 1.00 0.00 C ATOM 239 O SER A 15 -15.068 2.255 -3.823 1.00 0.00 O ATOM 240 CB SER A 15 -12.517 3.471 -5.549 1.00 0.00 C ATOM 241 OG SER A 15 -13.322 3.363 -6.714 1.00 0.00 O ATOM 0 H SER A 15 -11.223 1.298 -5.759 1.00 0.00 H new ATOM 0 HA SER A 15 -12.571 2.321 -3.691 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.742 4.380 -4.992 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.457 3.505 -5.799 1.00 0.00 H new ATOM 0 HG SER A 15 -13.162 4.136 -7.295 1.00 0.00 H new ATOM 247 N MET A 16 -14.843 1.517 -5.899 1.00 0.00 N ATOM 248 CA MET A 16 -16.297 1.277 -6.021 1.00 0.00 C ATOM 249 C MET A 16 -16.718 0.122 -5.114 1.00 0.00 C ATOM 250 O MET A 16 -17.629 0.256 -4.318 1.00 0.00 O ATOM 251 CB MET A 16 -16.604 0.918 -7.478 1.00 0.00 C ATOM 252 CG MET A 16 -16.675 2.202 -8.306 1.00 0.00 C ATOM 253 SD MET A 16 -16.971 2.028 -10.083 1.00 0.00 S ATOM 254 CE MET A 16 -18.776 1.902 -10.001 1.00 0.00 C ATOM 0 H MET A 16 -14.288 1.284 -6.722 1.00 0.00 H new ATOM 0 HA MET A 16 -16.845 2.171 -5.724 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.832 0.258 -7.873 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.548 0.377 -7.541 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.466 2.827 -7.892 1.00 0.00 H new ATOM 0 HG3 MET A 16 -15.738 2.743 -8.171 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.179 1.786 -11.007 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.053 1.038 -9.397 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.184 2.806 -9.549 1.00 0.00 H new ATOM 264 N LEU A 17 -16.047 -0.996 -5.248 1.00 0.00 N ATOM 265 CA LEU A 17 -16.399 -2.160 -4.395 1.00 0.00 C ATOM 266 C LEU A 17 -16.060 -1.825 -2.945 1.00 0.00 C ATOM 267 O LEU A 17 -16.905 -1.891 -2.077 1.00 0.00 O ATOM 268 CB LEU A 17 -15.551 -3.371 -4.860 1.00 0.00 C ATOM 269 CG LEU A 17 -16.145 -4.731 -4.364 1.00 0.00 C ATOM 270 CD1 LEU A 17 -16.354 -4.704 -2.849 1.00 0.00 C ATOM 271 CD2 LEU A 17 -17.488 -5.043 -5.057 1.00 0.00 C ATOM 0 H LEU A 17 -15.281 -1.147 -5.904 1.00 0.00 H new ATOM 0 HA LEU A 17 -17.461 -2.394 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -15.494 -3.376 -5.948 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -14.532 -3.264 -4.488 1.00 0.00 H new ATOM 0 HG LEU A 17 -15.429 -5.512 -4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -16.768 -5.658 -2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -15.399 -4.533 -2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.045 -3.901 -2.591 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.874 -5.994 -4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.204 -4.251 -4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.336 -5.104 -6.135 1.00 0.00 H new ATOM 283 N LYS A 18 -14.816 -1.462 -2.723 1.00 0.00 N ATOM 284 CA LYS A 18 -14.369 -1.108 -1.346 1.00 0.00 C ATOM 285 C LYS A 18 -15.483 -0.415 -0.566 1.00 0.00 C ATOM 286 O LYS A 18 -15.806 -0.798 0.537 1.00 0.00 O ATOM 287 CB LYS A 18 -13.180 -0.134 -1.456 1.00 0.00 C ATOM 288 CG LYS A 18 -11.887 -0.919 -1.687 1.00 0.00 C ATOM 289 CD LYS A 18 -10.693 0.038 -1.572 1.00 0.00 C ATOM 290 CE LYS A 18 -9.924 -0.259 -0.280 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.719 0.611 -0.180 1.00 0.00 N ATOM 0 H LYS A 18 -14.094 -1.397 -3.441 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.091 -2.023 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.344 0.564 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.098 0.459 -0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.798 -1.721 -0.955 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.901 -1.386 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.036 -0.078 -2.434 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.040 1.071 -1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.571 -0.095 0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.626 -1.307 -0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.209 0.398 0.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.095 0.435 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.011 1.609 -0.178 1.00 0.00 H new ATOM 305 N LYS A 19 -16.048 0.600 -1.148 1.00 0.00 N ATOM 306 CA LYS A 19 -17.131 1.308 -0.445 1.00 0.00 C ATOM 307 C LYS A 19 -18.359 0.410 -0.323 1.00 0.00 C ATOM 308 O LYS A 19 -19.025 0.390 0.697 1.00 0.00 O ATOM 309 CB LYS A 19 -17.507 2.558 -1.253 1.00 0.00 C ATOM 310 CG LYS A 19 -16.788 3.773 -0.660 1.00 0.00 C ATOM 311 CD LYS A 19 -17.151 5.019 -1.472 1.00 0.00 C ATOM 312 CE LYS A 19 -17.412 6.184 -0.513 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.443 7.475 -1.255 1.00 0.00 N ATOM 0 H LYS A 19 -15.806 0.963 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.792 1.584 0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.227 2.428 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.586 2.711 -1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.076 3.907 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.710 3.616 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.341 5.270 -2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.035 4.827 -2.080 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.360 6.032 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.635 6.215 0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.621 8.254 -0.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.529 7.626 -1.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.201 7.448 -1.967 1.00 0.00 H new ATOM 327 N HIS A 20 -18.625 -0.340 -1.359 1.00 0.00 N ATOM 328 CA HIS A 20 -19.802 -1.234 -1.315 1.00 0.00 C ATOM 329 C HIS A 20 -19.670 -2.250 -0.195 1.00 0.00 C ATOM 330 O HIS A 20 -20.558 -2.388 0.625 1.00 0.00 O ATOM 331 CB HIS A 20 -19.905 -1.999 -2.642 1.00 0.00 C ATOM 332 CG HIS A 20 -21.072 -2.961 -2.557 1.00 0.00 C ATOM 333 ND1 HIS A 20 -22.176 -2.853 -3.185 1.00 0.00 N ATOM 334 CD2 HIS A 20 -21.202 -4.090 -1.780 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.973 -3.799 -2.867 1.00 0.00 C ATOM 336 NE2 HIS A 20 -22.412 -4.596 -1.989 1.00 0.00 N ATOM 0 H HIS A 20 -18.081 -0.368 -2.221 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.688 -0.622 -1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -20.048 -1.304 -3.469 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.981 -2.542 -2.838 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -22.393 -2.112 -3.851 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -20.451 -4.494 -1.117 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.969 -3.925 -3.265 1.00 0.00 H new ATOM 344 N ILE A 21 -18.568 -2.954 -0.172 1.00 0.00 N ATOM 345 CA ILE A 21 -18.394 -3.960 0.900 1.00 0.00 C ATOM 346 C ILE A 21 -18.576 -3.300 2.264 1.00 0.00 C ATOM 347 O ILE A 21 -19.035 -3.921 3.204 1.00 0.00 O ATOM 348 CB ILE A 21 -16.986 -4.597 0.788 1.00 0.00 C ATOM 349 CG1 ILE A 21 -17.033 -6.049 1.265 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.995 -3.847 1.699 1.00 0.00 C ATOM 351 CD1 ILE A 21 -17.859 -6.900 0.288 1.00 0.00 C ATOM 0 H ILE A 21 -17.799 -2.874 -0.837 1.00 0.00 H new ATOM 0 HA ILE A 21 -19.145 -4.743 0.791 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.670 -4.542 -0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -16.021 -6.448 1.341 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -17.471 -6.098 2.262 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -15.008 -4.301 1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.941 -2.802 1.395 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -16.334 -3.907 2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.886 -7.932 0.637 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -18.875 -6.509 0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -17.403 -6.864 -0.701 1.00 0.00 H new ATOM 363 N ARG A 22 -18.229 -2.036 2.346 1.00 0.00 N ATOM 364 CA ARG A 22 -18.379 -1.328 3.640 1.00 0.00 C ATOM 365 C ARG A 22 -19.840 -1.002 3.900 1.00 0.00 C ATOM 366 O ARG A 22 -20.223 -0.753 5.012 1.00 0.00 O ATOM 367 CB ARG A 22 -17.578 -0.016 3.587 1.00 0.00 C ATOM 368 CG ARG A 22 -16.102 -0.312 3.863 1.00 0.00 C ATOM 369 CD ARG A 22 -15.330 1.009 3.917 1.00 0.00 C ATOM 370 NE ARG A 22 -13.892 0.743 3.639 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.244 -0.115 4.377 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.601 -0.274 5.623 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.259 -0.787 3.845 1.00 0.00 N ATOM 0 H ARG A 22 -17.854 -1.478 1.579 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.010 -1.969 4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.690 0.452 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.963 0.689 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.996 -0.849 4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.695 -0.954 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.731 1.710 3.185 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.444 1.472 4.897 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.417 1.228 2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.376 0.269 6.005 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.105 -0.941 6.214 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.008 -0.636 2.868 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.740 -1.462 4.407 1.00 0.00 H new ATOM 387 N THR A 23 -20.636 -1.002 2.872 1.00 0.00 N ATOM 388 CA THR A 23 -22.070 -0.690 3.090 1.00 0.00 C ATOM 389 C THR A 23 -22.771 -1.854 3.791 1.00 0.00 C ATOM 390 O THR A 23 -23.967 -1.834 3.974 1.00 0.00 O ATOM 391 CB THR A 23 -22.739 -0.434 1.726 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.850 0.420 1.034 1.00 0.00 O ATOM 393 CG2 THR A 23 -24.041 0.399 1.866 1.00 0.00 C ATOM 0 H THR A 23 -20.363 -1.200 1.909 1.00 0.00 H new ATOM 0 HA THR A 23 -22.151 0.195 3.721 1.00 0.00 H new ATOM 0 HB THR A 23 -22.959 -1.389 1.250 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.216 0.625 0.148 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.480 0.556 0.881 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.750 -0.137 2.498 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.809 1.363 2.318 1.00 0.00 H new ATOM 401 N HIS A 24 -22.004 -2.857 4.164 1.00 0.00 N ATOM 402 CA HIS A 24 -22.611 -4.033 4.858 1.00 0.00 C ATOM 403 C HIS A 24 -22.264 -4.008 6.344 1.00 0.00 C ATOM 404 O HIS A 24 -22.571 -4.931 7.073 1.00 0.00 O ATOM 405 CB HIS A 24 -22.031 -5.321 4.251 1.00 0.00 C ATOM 406 CG HIS A 24 -22.754 -5.650 2.941 1.00 0.00 C ATOM 407 ND1 HIS A 24 -23.985 -5.995 2.833 1.00 0.00 N ATOM 408 CD2 HIS A 24 -22.262 -5.661 1.647 1.00 0.00 C ATOM 409 CE1 HIS A 24 -24.288 -6.216 1.605 1.00 0.00 C ATOM 410 NE2 HIS A 24 -23.253 -6.022 0.836 1.00 0.00 N ATOM 0 H HIS A 24 -20.996 -2.908 4.018 1.00 0.00 H new ATOM 0 HA HIS A 24 -23.693 -3.996 4.735 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -20.964 -5.198 4.067 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -22.140 -6.146 4.954 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -24.634 -6.082 3.615 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -21.253 -5.419 1.349 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -25.264 -6.520 1.257 1.00 0.00 H new ATOM 418 N THR A 25 -21.630 -2.945 6.767 1.00 0.00 N ATOM 419 CA THR A 25 -21.253 -2.838 8.197 1.00 0.00 C ATOM 420 C THR A 25 -22.313 -2.075 8.981 1.00 0.00 C ATOM 421 O THR A 25 -23.277 -2.648 9.449 1.00 0.00 O ATOM 422 CB THR A 25 -19.930 -2.069 8.283 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.987 -1.114 7.255 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.745 -2.970 7.910 1.00 0.00 C ATOM 0 H THR A 25 -21.361 -2.153 6.183 1.00 0.00 H new ATOM 0 HA THR A 25 -21.160 -3.838 8.620 1.00 0.00 H new ATOM 0 HB THR A 25 -19.802 -1.670 9.289 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.612 -1.495 6.434 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.819 -2.400 7.979 1.00 0.00 H new ATOM 0 HG22 THR A 25 -18.702 -3.817 8.595 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.872 -3.334 6.890 1.00 0.00 H new ATOM 432 N ASP A 26 -22.116 -0.794 9.104 1.00 0.00 N ATOM 433 CA ASP A 26 -23.097 0.031 9.851 1.00 0.00 C ATOM 434 C ASP A 26 -23.006 1.474 9.411 1.00 0.00 C ATOM 435 O ASP A 26 -23.374 2.382 10.131 1.00 0.00 O ATOM 436 CB ASP A 26 -22.779 -0.057 11.351 1.00 0.00 C ATOM 437 CG ASP A 26 -23.335 -1.367 11.913 1.00 0.00 C ATOM 438 OD1 ASP A 26 -24.533 -1.394 12.138 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.529 -2.267 12.087 1.00 0.00 O ATOM 0 H ASP A 26 -21.320 -0.285 8.720 1.00 0.00 H new ATOM 0 HA ASP A 26 -24.103 -0.339 9.654 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.702 -0.009 11.509 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.216 0.792 11.877 1.00 0.00 H new ATOM 444 N VAL A 27 -22.513 1.651 8.229 1.00 0.00 N ATOM 445 CA VAL A 27 -22.371 3.015 7.679 1.00 0.00 C ATOM 446 C VAL A 27 -23.561 3.347 6.770 1.00 0.00 C ATOM 447 O VAL A 27 -23.401 3.779 5.649 1.00 0.00 O ATOM 448 CB VAL A 27 -21.060 3.042 6.877 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.056 1.881 5.886 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.931 4.369 6.123 1.00 0.00 C ATOM 0 H VAL A 27 -22.199 0.901 7.613 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.351 3.757 8.478 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.216 2.945 7.560 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.128 1.894 5.314 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.134 0.939 6.429 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.903 1.979 5.207 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.999 4.377 5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.771 4.481 5.438 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.931 5.194 6.836 1.00 0.00 H new ATOM 460 N ARG A 28 -24.733 3.116 7.290 1.00 0.00 N ATOM 461 CA ARG A 28 -25.974 3.392 6.522 1.00 0.00 C ATOM 462 C ARG A 28 -26.997 4.135 7.419 1.00 0.00 C ATOM 463 O ARG A 28 -27.858 3.514 8.009 1.00 0.00 O ATOM 464 CB ARG A 28 -26.564 2.034 6.128 1.00 0.00 C ATOM 465 CG ARG A 28 -25.761 1.455 4.958 1.00 0.00 C ATOM 466 CD ARG A 28 -25.885 -0.071 4.965 1.00 0.00 C ATOM 467 NE ARG A 28 -27.193 -0.446 5.561 1.00 0.00 N ATOM 468 CZ ARG A 28 -27.370 -1.656 6.019 1.00 0.00 C ATOM 469 NH1 ARG A 28 -27.257 -2.666 5.201 1.00 0.00 N ATOM 470 NH2 ARG A 28 -27.658 -1.813 7.283 1.00 0.00 N ATOM 0 H ARG A 28 -24.884 2.743 8.227 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.756 4.009 5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.535 1.351 6.977 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.611 2.147 5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.130 1.857 4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.714 1.747 5.041 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.808 -0.460 3.950 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.070 -0.513 5.538 1.00 0.00 H new ATOM 0 HE ARG A 28 -27.948 0.238 5.612 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.033 -2.504 4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.392 -3.617 5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -27.741 -0.999 7.892 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -27.800 -2.750 7.661 1.00 0.00 H new ATOM 484 N PRO A 29 -26.888 5.462 7.501 1.00 0.00 N ATOM 485 CA PRO A 29 -27.807 6.265 8.331 1.00 0.00 C ATOM 486 C PRO A 29 -29.283 6.121 7.938 1.00 0.00 C ATOM 487 O PRO A 29 -30.156 6.410 8.732 1.00 0.00 O ATOM 488 CB PRO A 29 -27.351 7.725 8.127 1.00 0.00 C ATOM 489 CG PRO A 29 -26.059 7.694 7.261 1.00 0.00 C ATOM 490 CD PRO A 29 -25.862 6.247 6.783 1.00 0.00 C ATOM 0 HA PRO A 29 -27.759 5.929 9.367 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.130 8.305 7.632 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.158 8.204 9.087 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.150 8.370 6.411 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.199 8.027 7.842 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.989 6.168 5.703 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.859 5.889 7.013 1.00 0.00 H new ATOM 498 N TYR A 30 -29.550 5.693 6.738 1.00 0.00 N ATOM 499 CA TYR A 30 -30.978 5.547 6.337 1.00 0.00 C ATOM 500 C TYR A 30 -31.525 4.183 6.773 1.00 0.00 C ATOM 501 O TYR A 30 -31.584 3.260 5.989 1.00 0.00 O ATOM 502 CB TYR A 30 -31.083 5.666 4.804 1.00 0.00 C ATOM 503 CG TYR A 30 -30.571 7.041 4.359 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.310 8.178 4.616 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.369 7.164 3.688 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.854 9.417 4.212 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.915 8.404 3.286 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.654 9.539 3.544 1.00 0.00 C ATOM 509 OH TYR A 30 -29.198 10.778 3.143 1.00 0.00 O ATOM 0 H TYR A 30 -28.860 5.442 6.030 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.562 6.330 6.820 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.500 4.878 4.327 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.118 5.532 4.489 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.252 8.098 5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.781 6.283 3.477 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.442 10.298 4.421 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.973 8.486 2.765 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.336 10.678 2.688 1.00 0.00 H new ATOM 519 N HIS A 31 -31.918 4.088 8.021 1.00 0.00 N ATOM 520 CA HIS A 31 -32.463 2.792 8.526 1.00 0.00 C ATOM 521 C HIS A 31 -33.986 2.747 8.420 1.00 0.00 C ATOM 522 O HIS A 31 -34.652 3.740 8.631 1.00 0.00 O ATOM 523 CB HIS A 31 -32.090 2.652 10.014 1.00 0.00 C ATOM 524 CG HIS A 31 -30.604 2.959 10.213 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.680 2.115 10.146 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.984 4.156 10.516 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.550 2.649 10.375 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.647 3.953 10.621 1.00 0.00 N ATOM 0 H HIS A 31 -31.885 4.845 8.704 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.042 1.987 7.924 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.694 3.333 10.614 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.310 1.642 10.359 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.485 5.104 10.648 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.616 2.106 10.370 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.909 4.624 10.833 1.00 0.00 H new ATOM 536 N CYS A 32 -34.518 1.590 8.089 1.00 0.00 N ATOM 537 CA CYS A 32 -35.993 1.485 7.972 1.00 0.00 C ATOM 538 C CYS A 32 -36.637 1.696 9.343 1.00 0.00 C ATOM 539 O CYS A 32 -36.161 1.183 10.336 1.00 0.00 O ATOM 540 CB CYS A 32 -36.366 0.075 7.466 1.00 0.00 C ATOM 541 SG CYS A 32 -38.092 -0.434 7.714 1.00 0.00 S ATOM 0 H CYS A 32 -33.997 0.734 7.900 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.350 2.243 7.275 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.143 0.023 6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.720 -0.649 7.962 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.497 -1.113 6.682 1.00 0.00 H new ATOM 546 N THR A 33 -37.704 2.446 9.375 1.00 0.00 N ATOM 547 CA THR A 33 -38.381 2.695 10.678 1.00 0.00 C ATOM 548 C THR A 33 -38.953 1.405 11.262 1.00 0.00 C ATOM 549 O THR A 33 -39.432 1.392 12.380 1.00 0.00 O ATOM 550 CB THR A 33 -39.528 3.681 10.445 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.004 4.666 9.578 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.866 4.441 11.736 1.00 0.00 C ATOM 0 H THR A 33 -38.133 2.893 8.564 1.00 0.00 H new ATOM 0 HA THR A 33 -37.651 3.096 11.381 1.00 0.00 H new ATOM 0 HB THR A 33 -40.404 3.148 10.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.695 5.334 9.386 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.684 5.136 11.546 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.164 3.732 12.508 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.990 4.995 12.072 1.00 0.00 H new ATOM 560 N TYR A 34 -38.889 0.345 10.494 1.00 0.00 N ATOM 561 CA TYR A 34 -39.422 -0.963 10.978 1.00 0.00 C ATOM 562 C TYR A 34 -38.315 -2.012 11.043 1.00 0.00 C ATOM 563 O TYR A 34 -37.866 -2.378 12.111 1.00 0.00 O ATOM 564 CB TYR A 34 -40.499 -1.454 9.991 1.00 0.00 C ATOM 565 CG TYR A 34 -41.547 -0.356 9.778 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.251 0.760 9.023 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.808 -0.475 10.329 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.200 1.740 8.819 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.757 0.508 10.124 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.460 1.622 9.369 1.00 0.00 C ATOM 571 OH TYR A 34 -44.408 2.604 9.165 1.00 0.00 O ATOM 0 H TYR A 34 -38.491 0.330 9.555 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.837 -0.823 11.976 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.039 -1.720 9.039 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.976 -2.355 10.377 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.268 0.867 8.588 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.054 -1.342 10.924 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.955 2.607 8.224 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.740 0.402 10.559 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.238 2.357 9.623 1.00 0.00 H new ATOM 581 N CYS A 35 -37.894 -2.474 9.897 1.00 0.00 N ATOM 582 CA CYS A 35 -36.817 -3.500 9.872 1.00 0.00 C ATOM 583 C CYS A 35 -35.550 -2.994 10.534 1.00 0.00 C ATOM 584 O CYS A 35 -35.543 -1.961 11.174 1.00 0.00 O ATOM 585 CB CYS A 35 -36.467 -3.821 8.412 1.00 0.00 C ATOM 586 SG CYS A 35 -37.806 -4.221 7.289 1.00 0.00 S ATOM 0 H CYS A 35 -38.247 -2.187 8.984 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.182 -4.376 10.407 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.933 -2.964 8.001 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.771 -4.660 8.413 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.673 -3.253 7.285 1.00 0.00 H new ATOM 591 N ASN A 36 -34.500 -3.748 10.355 1.00 0.00 N ATOM 592 CA ASN A 36 -33.195 -3.374 10.941 1.00 0.00 C ATOM 593 C ASN A 36 -32.204 -3.114 9.819 1.00 0.00 C ATOM 594 O ASN A 36 -31.050 -2.820 10.054 1.00 0.00 O ATOM 595 CB ASN A 36 -32.687 -4.545 11.795 1.00 0.00 C ATOM 596 CG ASN A 36 -31.407 -4.124 12.518 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.971 -2.994 12.425 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.774 -5.001 13.248 1.00 0.00 N ATOM 0 H ASN A 36 -34.497 -4.617 9.820 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.301 -2.479 11.554 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.447 -4.839 12.519 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.494 -5.413 11.165 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.919 -4.736 13.736 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.135 -5.952 13.330 1.00 0.00 H new ATOM 605 N PHE A 37 -32.689 -3.229 8.606 1.00 0.00 N ATOM 606 CA PHE A 37 -31.811 -2.998 7.440 1.00 0.00 C ATOM 607 C PHE A 37 -31.688 -1.515 7.161 1.00 0.00 C ATOM 608 O PHE A 37 -32.508 -0.730 7.594 1.00 0.00 O ATOM 609 CB PHE A 37 -32.440 -3.676 6.214 1.00 0.00 C ATOM 610 CG PHE A 37 -31.336 -4.055 5.229 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.529 -5.154 5.467 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.129 -3.303 4.090 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.532 -5.493 4.576 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.132 -3.644 3.199 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.334 -4.738 3.443 1.00 0.00 C ATOM 0 H PHE A 37 -33.654 -3.473 8.384 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.822 -3.407 7.647 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.993 -4.565 6.519 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.154 -3.004 5.738 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.681 -5.749 6.355 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.751 -2.442 3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.906 -6.352 4.768 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.978 -3.052 2.309 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.553 -5.004 2.746 1.00 0.00 H new ATOM 625 N SER A 38 -30.671 -1.150 6.443 1.00 0.00 N ATOM 626 CA SER A 38 -30.492 0.279 6.136 1.00 0.00 C ATOM 627 C SER A 38 -29.786 0.461 4.808 1.00 0.00 C ATOM 628 O SER A 38 -29.307 -0.491 4.221 1.00 0.00 O ATOM 629 CB SER A 38 -29.645 0.908 7.249 1.00 0.00 C ATOM 630 OG SER A 38 -29.657 2.297 6.956 1.00 0.00 O ATOM 0 H SER A 38 -29.963 -1.777 6.060 1.00 0.00 H new ATOM 0 HA SER A 38 -31.469 0.758 6.073 1.00 0.00 H new ATOM 0 HB2 SER A 38 -30.067 0.705 8.233 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.630 0.510 7.250 1.00 0.00 H new ATOM 0 HG SER A 38 -29.176 2.783 7.658 1.00 0.00 H new ATOM 636 N PHE A 39 -29.736 1.683 4.361 1.00 0.00 N ATOM 637 CA PHE A 39 -29.072 1.971 3.075 1.00 0.00 C ATOM 638 C PHE A 39 -28.178 3.197 3.200 1.00 0.00 C ATOM 639 O PHE A 39 -28.377 4.030 4.057 1.00 0.00 O ATOM 640 CB PHE A 39 -30.176 2.244 2.058 1.00 0.00 C ATOM 641 CG PHE A 39 -31.287 1.214 2.275 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.182 1.368 3.313 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.393 0.105 1.457 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.167 0.431 3.535 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.381 -0.835 1.680 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.267 -0.669 2.722 1.00 0.00 C ATOM 0 H PHE A 39 -30.130 2.494 4.838 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.448 1.131 2.770 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.565 3.255 2.180 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.785 2.174 1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.110 2.231 3.958 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.700 -0.028 0.639 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.862 0.563 4.351 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.459 -1.700 1.038 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.039 -1.404 2.898 1.00 0.00 H new ATOM 656 N LYS A 40 -27.193 3.274 2.360 1.00 0.00 N ATOM 657 CA LYS A 40 -26.283 4.437 2.422 1.00 0.00 C ATOM 658 C LYS A 40 -26.918 5.636 1.726 1.00 0.00 C ATOM 659 O LYS A 40 -26.567 6.768 1.991 1.00 0.00 O ATOM 660 CB LYS A 40 -24.968 4.044 1.706 1.00 0.00 C ATOM 661 CG LYS A 40 -23.913 5.166 1.837 1.00 0.00 C ATOM 662 CD LYS A 40 -23.235 5.088 3.211 1.00 0.00 C ATOM 663 CE LYS A 40 -22.071 6.081 3.248 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.235 7.117 2.191 1.00 0.00 N ATOM 0 H LYS A 40 -26.980 2.586 1.638 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.086 4.711 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.578 3.121 2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.167 3.848 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.167 5.070 1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.387 6.139 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -23.952 5.319 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -22.873 4.076 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.022 6.557 4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.129 5.552 3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.547 7.882 2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.073 6.689 1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.199 7.505 2.232 1.00 0.00 H new ATOM 678 N THR A 41 -27.866 5.357 0.866 1.00 0.00 N ATOM 679 CA THR A 41 -28.546 6.460 0.134 1.00 0.00 C ATOM 680 C THR A 41 -30.025 6.542 0.483 1.00 0.00 C ATOM 681 O THR A 41 -30.623 5.577 0.917 1.00 0.00 O ATOM 682 CB THR A 41 -28.424 6.176 -1.361 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.424 5.215 -1.638 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.101 5.456 -1.670 1.00 0.00 C ATOM 0 H THR A 41 -28.194 4.417 0.643 1.00 0.00 H new ATOM 0 HA THR A 41 -28.076 7.403 0.413 1.00 0.00 H new ATOM 0 HB THR A 41 -28.495 7.106 -1.924 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.403 4.986 -2.591 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.033 5.263 -2.741 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.265 6.083 -1.361 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.066 4.511 -1.128 1.00 0.00 H new ATOM 692 N LYS A 42 -30.584 7.705 0.285 1.00 0.00 N ATOM 693 CA LYS A 42 -32.014 7.890 0.591 1.00 0.00 C ATOM 694 C LYS A 42 -32.875 7.314 -0.525 1.00 0.00 C ATOM 695 O LYS A 42 -34.044 7.043 -0.334 1.00 0.00 O ATOM 696 CB LYS A 42 -32.296 9.398 0.707 1.00 0.00 C ATOM 697 CG LYS A 42 -33.721 9.605 1.228 1.00 0.00 C ATOM 698 CD LYS A 42 -33.976 11.103 1.421 1.00 0.00 C ATOM 699 CE LYS A 42 -35.116 11.544 0.495 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.348 10.747 0.762 1.00 0.00 N ATOM 0 H LYS A 42 -30.105 8.530 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.252 7.377 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.578 9.864 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.178 9.878 -0.264 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.442 9.189 0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.856 9.077 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.235 11.309 2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.072 11.670 1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.323 12.604 0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.815 11.421 -0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.185 11.354 0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.402 9.955 0.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.317 10.375 1.733 1.00 0.00 H new ATOM 714 N GLY A 43 -32.277 7.135 -1.674 1.00 0.00 N ATOM 715 CA GLY A 43 -33.049 6.575 -2.818 1.00 0.00 C ATOM 716 C GLY A 43 -33.545 5.169 -2.483 1.00 0.00 C ATOM 717 O GLY A 43 -34.732 4.905 -2.494 1.00 0.00 O ATOM 0 H GLY A 43 -31.299 7.350 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.896 7.222 -3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.422 6.544 -3.709 1.00 0.00 H new ATOM 721 N ASN A 44 -32.624 4.294 -2.191 1.00 0.00 N ATOM 722 CA ASN A 44 -33.017 2.910 -1.853 1.00 0.00 C ATOM 723 C ASN A 44 -34.121 2.905 -0.802 1.00 0.00 C ATOM 724 O ASN A 44 -35.040 2.111 -0.866 1.00 0.00 O ATOM 725 CB ASN A 44 -31.786 2.186 -1.293 1.00 0.00 C ATOM 726 CG ASN A 44 -30.887 1.750 -2.452 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.183 1.988 -3.606 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.781 1.108 -2.189 1.00 0.00 N ATOM 0 H ASN A 44 -31.622 4.482 -2.173 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.390 2.411 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.237 2.844 -0.619 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.094 1.318 -0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.171 0.809 -2.950 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.527 0.905 -1.222 1.00 0.00 H new ATOM 735 N LEU A 45 -34.015 3.794 0.147 1.00 0.00 N ATOM 736 CA LEU A 45 -35.048 3.858 1.206 1.00 0.00 C ATOM 737 C LEU A 45 -36.426 3.981 0.568 1.00 0.00 C ATOM 738 O LEU A 45 -37.284 3.145 0.767 1.00 0.00 O ATOM 739 CB LEU A 45 -34.760 5.112 2.056 1.00 0.00 C ATOM 740 CG LEU A 45 -35.432 5.020 3.454 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.933 4.712 3.313 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.753 3.927 4.303 1.00 0.00 C ATOM 0 H LEU A 45 -33.259 4.474 0.231 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.027 2.959 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.683 5.232 2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.123 5.998 1.534 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.316 5.982 3.953 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.386 4.651 4.302 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.415 5.505 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.062 3.761 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.234 3.874 5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.846 2.965 3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.698 4.169 4.431 1.00 0.00 H new ATOM 754 N THR A 46 -36.608 5.019 -0.198 1.00 0.00 N ATOM 755 CA THR A 46 -37.919 5.215 -0.858 1.00 0.00 C ATOM 756 C THR A 46 -38.360 3.939 -1.556 1.00 0.00 C ATOM 757 O THR A 46 -39.536 3.653 -1.654 1.00 0.00 O ATOM 758 CB THR A 46 -37.769 6.321 -1.904 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.224 7.425 -1.208 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.142 6.808 -2.389 1.00 0.00 C ATOM 0 H THR A 46 -35.908 5.734 -0.393 1.00 0.00 H new ATOM 0 HA THR A 46 -38.664 5.482 -0.109 1.00 0.00 H new ATOM 0 HB THR A 46 -37.177 5.955 -2.743 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.100 8.174 -1.828 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.008 7.594 -3.132 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.686 5.976 -2.836 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.708 7.200 -1.544 1.00 0.00 H new ATOM 768 N LYS A 47 -37.402 3.192 -2.034 1.00 0.00 N ATOM 769 CA LYS A 47 -37.746 1.928 -2.731 1.00 0.00 C ATOM 770 C LYS A 47 -38.201 0.856 -1.741 1.00 0.00 C ATOM 771 O LYS A 47 -39.222 0.228 -1.935 1.00 0.00 O ATOM 772 CB LYS A 47 -36.499 1.427 -3.469 1.00 0.00 C ATOM 773 CG LYS A 47 -36.699 1.611 -4.975 1.00 0.00 C ATOM 774 CD LYS A 47 -35.364 1.396 -5.688 1.00 0.00 C ATOM 775 CE LYS A 47 -35.578 1.513 -7.197 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.382 2.114 -7.849 1.00 0.00 N ATOM 0 H LYS A 47 -36.406 3.403 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.563 2.121 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.619 1.978 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.323 0.376 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.441 0.903 -5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.080 2.611 -5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.636 2.135 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.959 0.415 -5.441 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.773 0.528 -7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.456 2.126 -7.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.545 2.186 -8.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -34.213 3.063 -7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -33.551 1.514 -7.672 1.00 0.00 H new ATOM 790 N HIS A 48 -37.435 0.661 -0.696 1.00 0.00 N ATOM 791 CA HIS A 48 -37.826 -0.371 0.301 1.00 0.00 C ATOM 792 C HIS A 48 -39.166 -0.026 0.937 1.00 0.00 C ATOM 793 O HIS A 48 -39.791 -0.859 1.565 1.00 0.00 O ATOM 794 CB HIS A 48 -36.758 -0.431 1.407 1.00 0.00 C ATOM 795 CG HIS A 48 -37.281 -1.301 2.556 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.554 -2.545 2.464 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.572 -0.960 3.875 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.980 -3.007 3.576 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.013 -2.065 4.491 1.00 0.00 N ATOM 0 H HIS A 48 -36.571 1.165 -0.496 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.910 -1.332 -0.207 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.830 -0.845 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.531 0.573 1.767 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.446 -3.098 1.614 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.462 0.018 4.320 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.273 -4.033 3.742 1.00 0.00 H new ATOM 807 N MET A 49 -39.585 1.196 0.764 1.00 0.00 N ATOM 808 CA MET A 49 -40.882 1.610 1.352 1.00 0.00 C ATOM 809 C MET A 49 -42.011 1.438 0.343 1.00 0.00 C ATOM 810 O MET A 49 -43.095 1.009 0.686 1.00 0.00 O ATOM 811 CB MET A 49 -40.787 3.093 1.740 1.00 0.00 C ATOM 812 CG MET A 49 -40.044 3.218 3.073 1.00 0.00 C ATOM 813 SD MET A 49 -41.042 3.230 4.583 1.00 0.00 S ATOM 814 CE MET A 49 -40.321 1.754 5.344 1.00 0.00 C ATOM 0 H MET A 49 -39.088 1.919 0.244 1.00 0.00 H new ATOM 0 HA MET A 49 -41.093 0.990 2.223 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.263 3.651 0.964 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.785 3.524 1.824 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.336 2.392 3.143 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.459 4.138 3.048 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.923 1.457 6.203 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.301 0.942 4.617 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.305 1.973 5.671 1.00 0.00 H new ATOM 824 N LYS A 50 -41.735 1.775 -0.888 1.00 0.00 N ATOM 825 CA LYS A 50 -42.779 1.638 -1.935 1.00 0.00 C ATOM 826 C LYS A 50 -43.427 0.259 -1.875 1.00 0.00 C ATOM 827 O LYS A 50 -44.631 0.132 -1.982 1.00 0.00 O ATOM 828 CB LYS A 50 -42.113 1.815 -3.307 1.00 0.00 C ATOM 829 CG LYS A 50 -43.195 1.868 -4.387 1.00 0.00 C ATOM 830 CD LYS A 50 -42.540 2.168 -5.738 1.00 0.00 C ATOM 831 CE LYS A 50 -43.633 2.384 -6.787 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.048 2.929 -8.043 1.00 0.00 N ATOM 0 H LYS A 50 -40.837 2.137 -1.209 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.549 2.392 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.522 2.730 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.428 0.990 -3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.729 0.919 -4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.929 2.637 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.911 3.055 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.893 1.342 -6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.139 1.441 -6.994 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -44.386 3.071 -6.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.802 3.070 -8.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.586 3.839 -7.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.347 2.259 -8.419 1.00 0.00 H new ATOM 846 N SER A 51 -42.616 -0.748 -1.707 1.00 0.00 N ATOM 847 CA SER A 51 -43.169 -2.123 -1.639 1.00 0.00 C ATOM 848 C SER A 51 -44.291 -2.206 -0.609 1.00 0.00 C ATOM 849 O SER A 51 -44.339 -1.429 0.324 1.00 0.00 O ATOM 850 CB SER A 51 -42.041 -3.075 -1.216 1.00 0.00 C ATOM 851 OG SER A 51 -42.606 -4.370 -1.359 1.00 0.00 O ATOM 0 H SER A 51 -41.603 -0.677 -1.615 1.00 0.00 H new ATOM 0 HA SER A 51 -43.570 -2.395 -2.615 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.160 -2.953 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.727 -2.889 -0.189 1.00 0.00 H new ATOM 0 HG SER A 51 -41.943 -5.046 -1.108 1.00 0.00 H new ATOM 857 N LYS A 52 -45.175 -3.148 -0.797 1.00 0.00 N ATOM 858 CA LYS A 52 -46.300 -3.294 0.161 1.00 0.00 C ATOM 859 C LYS A 52 -45.796 -3.776 1.517 1.00 0.00 C ATOM 860 O LYS A 52 -46.573 -4.104 2.391 1.00 0.00 O ATOM 861 CB LYS A 52 -47.278 -4.337 -0.398 1.00 0.00 C ATOM 862 CG LYS A 52 -47.900 -3.800 -1.690 1.00 0.00 C ATOM 863 CD LYS A 52 -49.129 -4.641 -2.044 1.00 0.00 C ATOM 864 CE LYS A 52 -48.709 -6.103 -2.214 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.738 -6.811 -0.903 1.00 0.00 N ATOM 0 H LYS A 52 -45.165 -3.817 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.786 -2.327 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.757 -5.274 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.057 -4.552 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.183 -2.755 -1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.173 -3.838 -2.501 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.881 -4.555 -1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.584 -4.272 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.377 -6.600 -2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.706 -6.152 -2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.765 -7.008 -0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.212 -6.213 -0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.257 -7.707 -1.004 1.00 0.00 H new ATOM 879 N ALA A 53 -44.498 -3.811 1.667 1.00 0.00 N ATOM 880 CA ALA A 53 -43.924 -4.267 2.958 1.00 0.00 C ATOM 881 C ALA A 53 -44.660 -3.638 4.135 1.00 0.00 C ATOM 882 O ALA A 53 -45.673 -4.139 4.577 1.00 0.00 O ATOM 883 CB ALA A 53 -42.451 -3.835 3.010 1.00 0.00 C ATOM 0 H ALA A 53 -43.818 -3.545 0.955 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.021 -5.351 3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.009 -4.161 3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.909 -4.288 2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.387 -2.749 2.936 1.00 0.00 H new ATOM 889 N HIS A 54 -44.132 -2.549 4.626 1.00 0.00 N ATOM 890 CA HIS A 54 -44.787 -1.875 5.769 1.00 0.00 C ATOM 891 C HIS A 54 -44.571 -0.369 5.715 1.00 0.00 C ATOM 892 O HIS A 54 -43.636 0.149 6.294 1.00 0.00 O ATOM 893 CB HIS A 54 -44.168 -2.412 7.061 1.00 0.00 C ATOM 894 CG HIS A 54 -42.704 -2.782 6.813 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.271 -3.972 6.644 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.571 -1.973 6.760 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.003 -3.983 6.496 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.516 -2.771 6.558 1.00 0.00 N ATOM 0 H HIS A 54 -43.281 -2.104 4.283 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.858 -2.073 5.729 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.236 -1.661 7.848 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.721 -3.286 7.406 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.861 -4.804 6.629 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.548 -0.898 6.863 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.412 -4.874 6.341 1.00 0.00 H new ATOM 906 N SER A 55 -45.441 0.307 5.020 1.00 0.00 N ATOM 907 CA SER A 55 -45.305 1.781 4.916 1.00 0.00 C ATOM 908 C SER A 55 -46.654 2.424 4.625 1.00 0.00 C ATOM 909 O SER A 55 -46.989 3.448 5.187 1.00 0.00 O ATOM 910 CB SER A 55 -44.346 2.099 3.762 1.00 0.00 C ATOM 911 OG SER A 55 -44.745 1.216 2.724 1.00 0.00 O ATOM 0 H SER A 55 -46.235 -0.096 4.523 1.00 0.00 H new ATOM 0 HA SER A 55 -44.924 2.174 5.859 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.428 3.141 3.452 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.308 1.932 4.049 1.00 0.00 H new ATOM 0 HG SER A 55 -44.051 1.189 2.033 1.00 0.00 H new