USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -170:sc=-0.00636 USER MOD Set 1.2: A 27 ASN : amide:sc= 0 X(o=-0.0064,f=-0.0064) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 32:sc= 0.513 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.295 X(o=-0.3,f=-0.054) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -83:sc= 0.0873 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.854 -32.954 6.572 1.00 0.00 N ATOM 2 CA GLY A 1 -7.903 -32.044 7.182 1.00 0.00 C ATOM 3 C GLY A 1 -7.669 -32.347 8.649 1.00 0.00 C ATOM 4 O GLY A 1 -8.128 -31.612 9.523 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.979 -32.705 5.570 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.498 -33.928 6.645 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.768 -32.882 7.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.955 -32.101 6.647 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.266 -31.021 7.079 1.00 0.00 H new ATOM 8 N SER A 2 -6.954 -33.434 8.920 1.00 0.00 N ATOM 9 CA SER A 2 -6.665 -33.837 10.292 1.00 0.00 C ATOM 10 C SER A 2 -5.771 -32.811 10.982 1.00 0.00 C ATOM 11 O SER A 2 -6.138 -32.242 12.010 1.00 0.00 O ATOM 12 CB SER A 2 -5.993 -35.211 10.312 1.00 0.00 C ATOM 13 OG SER A 2 -5.783 -35.656 11.641 1.00 0.00 O ATOM 0 H SER A 2 -6.564 -34.052 8.208 1.00 0.00 H new ATOM 0 HA SER A 2 -7.609 -33.895 10.834 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.613 -35.931 9.778 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.039 -35.161 9.787 1.00 0.00 H new ATOM 0 HG SER A 2 -5.354 -36.537 11.627 1.00 0.00 H new ATOM 19 N SER A 3 -4.594 -32.579 10.408 1.00 0.00 N ATOM 20 CA SER A 3 -3.645 -31.625 10.968 1.00 0.00 C ATOM 21 C SER A 3 -4.191 -30.203 10.886 1.00 0.00 C ATOM 22 O SER A 3 -4.093 -29.432 11.840 1.00 0.00 O ATOM 23 CB SER A 3 -2.307 -31.713 10.232 1.00 0.00 C ATOM 24 OG SER A 3 -1.259 -31.161 11.010 1.00 0.00 O ATOM 0 H SER A 3 -4.276 -33.039 9.555 1.00 0.00 H new ATOM 0 HA SER A 3 -3.492 -31.876 12.017 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.083 -32.755 10.002 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.376 -31.184 9.281 1.00 0.00 H new ATOM 0 HG SER A 3 -0.414 -31.231 10.518 1.00 0.00 H new ATOM 30 N GLY A 4 -4.768 -29.863 9.738 1.00 0.00 N ATOM 31 CA GLY A 4 -5.322 -28.534 9.551 1.00 0.00 C ATOM 32 C GLY A 4 -4.436 -27.652 8.693 1.00 0.00 C ATOM 33 O GLY A 4 -4.214 -26.485 9.015 1.00 0.00 O ATOM 0 H GLY A 4 -4.862 -30.484 8.934 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.306 -28.616 9.088 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.465 -28.063 10.524 1.00 0.00 H new ATOM 37 N SER A 5 -3.928 -28.211 7.600 1.00 0.00 N ATOM 38 CA SER A 5 -3.057 -27.469 6.696 1.00 0.00 C ATOM 39 C SER A 5 -3.875 -26.656 5.698 1.00 0.00 C ATOM 40 O SER A 5 -4.082 -27.077 4.560 1.00 0.00 O ATOM 41 CB SER A 5 -2.126 -28.427 5.950 1.00 0.00 C ATOM 42 OG SER A 5 -1.174 -27.715 5.178 1.00 0.00 O ATOM 0 H SER A 5 -4.104 -29.175 7.319 1.00 0.00 H new ATOM 0 HA SER A 5 -2.457 -26.781 7.292 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.612 -29.070 6.665 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.712 -29.077 5.301 1.00 0.00 H new ATOM 0 HG SER A 5 -0.590 -28.349 4.712 1.00 0.00 H new ATOM 48 N SER A 6 -4.339 -25.489 6.134 1.00 0.00 N ATOM 49 CA SER A 6 -5.138 -24.618 5.281 1.00 0.00 C ATOM 50 C SER A 6 -5.079 -23.174 5.771 1.00 0.00 C ATOM 51 O SER A 6 -4.513 -22.887 6.825 1.00 0.00 O ATOM 52 CB SER A 6 -6.591 -25.096 5.245 1.00 0.00 C ATOM 53 OG SER A 6 -6.789 -26.047 4.213 1.00 0.00 O ATOM 0 H SER A 6 -4.175 -25.125 7.073 1.00 0.00 H new ATOM 0 HA SER A 6 -4.724 -24.659 4.274 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.856 -25.537 6.206 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.254 -24.244 5.091 1.00 0.00 H new ATOM 0 HG SER A 6 -5.969 -26.568 4.087 1.00 0.00 H new ATOM 59 N GLY A 7 -5.667 -22.268 4.996 1.00 0.00 N ATOM 60 CA GLY A 7 -5.670 -20.865 5.367 1.00 0.00 C ATOM 61 C GLY A 7 -6.806 -20.097 4.721 1.00 0.00 C ATOM 62 O GLY A 7 -7.353 -20.520 3.702 1.00 0.00 O ATOM 0 H GLY A 7 -6.141 -22.480 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.748 -20.779 6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.720 -20.414 5.079 1.00 0.00 H new ATOM 66 N THR A 8 -7.166 -18.963 5.315 1.00 0.00 N ATOM 67 CA THR A 8 -8.246 -18.136 4.794 1.00 0.00 C ATOM 68 C THR A 8 -8.066 -16.677 5.198 1.00 0.00 C ATOM 69 O THR A 8 -7.882 -16.367 6.375 1.00 0.00 O ATOM 70 CB THR A 8 -9.620 -18.628 5.287 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.666 -17.925 4.607 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.759 -18.426 6.789 1.00 0.00 C ATOM 0 H THR A 8 -6.724 -18.597 6.158 1.00 0.00 H new ATOM 0 HA THR A 8 -8.209 -18.217 3.708 1.00 0.00 H new ATOM 0 HB THR A 8 -9.699 -19.693 5.070 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.536 -18.245 4.925 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.737 -18.780 7.115 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.979 -18.986 7.305 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.660 -17.366 7.024 1.00 0.00 H new ATOM 80 N GLY A 9 -8.122 -15.783 4.215 1.00 0.00 N ATOM 81 CA GLY A 9 -7.964 -14.367 4.490 1.00 0.00 C ATOM 82 C GLY A 9 -6.811 -13.752 3.720 1.00 0.00 C ATOM 83 O GLY A 9 -5.757 -13.471 4.289 1.00 0.00 O ATOM 0 H GLY A 9 -8.274 -16.014 3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.886 -13.845 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.801 -14.223 5.558 1.00 0.00 H new ATOM 87 N GLU A 10 -7.012 -13.545 2.423 1.00 0.00 N ATOM 88 CA GLU A 10 -5.980 -12.962 1.574 1.00 0.00 C ATOM 89 C GLU A 10 -6.376 -11.560 1.120 1.00 0.00 C ATOM 90 O GLU A 10 -7.518 -11.322 0.725 1.00 0.00 O ATOM 91 CB GLU A 10 -5.727 -13.852 0.356 1.00 0.00 C ATOM 92 CG GLU A 10 -4.669 -14.918 0.589 1.00 0.00 C ATOM 93 CD GLU A 10 -5.029 -15.858 1.723 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.149 -16.410 1.704 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.189 -16.042 2.629 1.00 0.00 O ATOM 0 H GLU A 10 -7.880 -13.772 1.937 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.063 -12.890 2.159 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.661 -14.336 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.422 -13.227 -0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.531 -15.494 -0.326 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.716 -14.437 0.809 1.00 0.00 H new ATOM 102 N LYS A 11 -5.425 -10.634 1.180 1.00 0.00 N ATOM 103 CA LYS A 11 -5.672 -9.256 0.775 1.00 0.00 C ATOM 104 C LYS A 11 -5.227 -9.024 -0.666 1.00 0.00 C ATOM 105 O LYS A 11 -4.229 -9.575 -1.129 1.00 0.00 O ATOM 106 CB LYS A 11 -4.940 -8.289 1.708 1.00 0.00 C ATOM 107 CG LYS A 11 -5.697 -7.990 2.990 1.00 0.00 C ATOM 108 CD LYS A 11 -5.855 -9.235 3.847 1.00 0.00 C ATOM 109 CE LYS A 11 -6.660 -8.947 5.105 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.839 -8.269 6.146 1.00 0.00 N ATOM 0 H LYS A 11 -4.475 -10.814 1.506 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.744 -9.072 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.966 -8.708 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.757 -7.354 1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.168 -7.223 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.680 -7.587 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.349 -10.016 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.871 -9.616 4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.516 -8.321 4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.055 -9.881 5.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.424 -8.090 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.036 -8.877 6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.483 -7.366 5.773 1.00 0.00 H new ATOM 124 N PRO A 12 -5.983 -8.187 -1.392 1.00 0.00 N ATOM 125 CA PRO A 12 -5.684 -7.861 -2.790 1.00 0.00 C ATOM 126 C PRO A 12 -4.430 -7.006 -2.931 1.00 0.00 C ATOM 127 O PRO A 12 -3.641 -7.191 -3.858 1.00 0.00 O ATOM 128 CB PRO A 12 -6.919 -7.078 -3.244 1.00 0.00 C ATOM 129 CG PRO A 12 -7.480 -6.497 -1.992 1.00 0.00 C ATOM 130 CD PRO A 12 -7.188 -7.494 -0.905 1.00 0.00 C ATOM 0 HA PRO A 12 -5.487 -8.754 -3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.653 -6.298 -3.958 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.641 -7.729 -3.737 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.023 -5.533 -1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.552 -6.327 -2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.010 -7.004 0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.018 -8.185 -0.760 1.00 0.00 H new ATOM 138 N PHE A 13 -4.251 -6.070 -2.005 1.00 0.00 N ATOM 139 CA PHE A 13 -3.092 -5.185 -2.026 1.00 0.00 C ATOM 140 C PHE A 13 -2.124 -5.529 -0.897 1.00 0.00 C ATOM 141 O PHE A 13 -2.525 -5.656 0.259 1.00 0.00 O ATOM 142 CB PHE A 13 -3.535 -3.726 -1.906 1.00 0.00 C ATOM 143 CG PHE A 13 -4.706 -3.381 -2.781 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.522 -3.073 -4.119 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.992 -3.365 -2.265 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.598 -2.756 -4.927 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.072 -3.049 -3.068 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.874 -2.743 -4.400 1.00 0.00 C ATOM 0 H PHE A 13 -4.894 -5.905 -1.230 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.578 -5.324 -2.977 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.794 -3.517 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.697 -3.078 -2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.526 -3.081 -4.536 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.152 -3.602 -1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.441 -2.519 -5.969 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.070 -3.041 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.716 -2.494 -5.029 1.00 0.00 H new ATOM 158 N GLU A 14 -0.850 -5.680 -1.243 1.00 0.00 N ATOM 159 CA GLU A 14 0.175 -6.010 -0.260 1.00 0.00 C ATOM 160 C GLU A 14 1.444 -5.200 -0.502 1.00 0.00 C ATOM 161 O GLU A 14 1.879 -5.031 -1.642 1.00 0.00 O ATOM 162 CB GLU A 14 0.495 -7.506 -0.307 1.00 0.00 C ATOM 163 CG GLU A 14 1.500 -7.947 0.744 1.00 0.00 C ATOM 164 CD GLU A 14 1.635 -9.455 0.825 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.595 -10.145 0.821 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.782 -9.944 0.893 1.00 0.00 O ATOM 0 H GLU A 14 -0.503 -5.579 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.212 -5.759 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.428 -8.071 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.882 -7.755 -1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.473 -7.511 0.517 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.196 -7.560 1.717 1.00 0.00 H new ATOM 173 N CYS A 15 2.035 -4.699 0.578 1.00 0.00 N ATOM 174 CA CYS A 15 3.254 -3.904 0.484 1.00 0.00 C ATOM 175 C CYS A 15 4.334 -4.654 -0.290 1.00 0.00 C ATOM 176 O CYS A 15 4.205 -5.849 -0.556 1.00 0.00 O ATOM 177 CB CYS A 15 3.765 -3.551 1.882 1.00 0.00 C ATOM 178 SG CYS A 15 4.665 -1.969 1.967 1.00 0.00 S ATOM 0 H CYS A 15 1.689 -4.830 1.529 1.00 0.00 H new ATOM 0 HA CYS A 15 3.019 -2.985 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.919 -3.513 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.421 -4.349 2.230 1.00 0.00 H new ATOM 183 N SER A 16 5.399 -3.944 -0.648 1.00 0.00 N ATOM 184 CA SER A 16 6.500 -4.541 -1.394 1.00 0.00 C ATOM 185 C SER A 16 7.717 -4.743 -0.498 1.00 0.00 C ATOM 186 O SER A 16 8.527 -5.642 -0.726 1.00 0.00 O ATOM 187 CB SER A 16 6.872 -3.658 -2.587 1.00 0.00 C ATOM 188 OG SER A 16 5.970 -3.848 -3.664 1.00 0.00 O ATOM 0 H SER A 16 5.523 -2.955 -0.433 1.00 0.00 H new ATOM 0 HA SER A 16 6.174 -5.515 -1.759 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.866 -2.611 -2.284 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.886 -3.890 -2.913 1.00 0.00 H new ATOM 0 HG SER A 16 6.229 -3.271 -4.413 1.00 0.00 H new ATOM 194 N GLU A 17 7.839 -3.901 0.524 1.00 0.00 N ATOM 195 CA GLU A 17 8.958 -3.987 1.455 1.00 0.00 C ATOM 196 C GLU A 17 8.644 -4.949 2.596 1.00 0.00 C ATOM 197 O GLU A 17 9.252 -6.013 2.712 1.00 0.00 O ATOM 198 CB GLU A 17 9.291 -2.603 2.016 1.00 0.00 C ATOM 199 CG GLU A 17 10.056 -1.719 1.045 1.00 0.00 C ATOM 200 CD GLU A 17 11.410 -2.294 0.677 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.166 -2.670 1.597 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.713 -2.367 -0.533 1.00 0.00 O ATOM 0 H GLU A 17 7.177 -3.152 0.728 1.00 0.00 H new ATOM 0 HA GLU A 17 9.822 -4.367 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.365 -2.102 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.879 -2.721 2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.465 -1.583 0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.192 -0.732 1.488 1.00 0.00 H new ATOM 209 N CYS A 18 7.689 -4.567 3.438 1.00 0.00 N ATOM 210 CA CYS A 18 7.293 -5.393 4.572 1.00 0.00 C ATOM 211 C CYS A 18 6.281 -6.453 4.145 1.00 0.00 C ATOM 212 O CYS A 18 6.030 -7.413 4.873 1.00 0.00 O ATOM 213 CB CYS A 18 6.700 -4.523 5.682 1.00 0.00 C ATOM 214 SG CYS A 18 5.111 -3.745 5.247 1.00 0.00 S ATOM 0 H CYS A 18 7.175 -3.690 3.356 1.00 0.00 H new ATOM 0 HA CYS A 18 8.182 -5.896 4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.561 -5.135 6.573 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.416 -3.743 5.939 1.00 0.00 H new ATOM 219 N GLN A 19 5.704 -6.270 2.962 1.00 0.00 N ATOM 220 CA GLN A 19 4.720 -7.209 2.439 1.00 0.00 C ATOM 221 C GLN A 19 3.488 -7.263 3.337 1.00 0.00 C ATOM 222 O GLN A 19 2.922 -8.332 3.569 1.00 0.00 O ATOM 223 CB GLN A 19 5.333 -8.604 2.310 1.00 0.00 C ATOM 224 CG GLN A 19 6.456 -8.683 1.288 1.00 0.00 C ATOM 225 CD GLN A 19 5.953 -8.994 -0.108 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.399 -10.066 -0.356 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.145 -8.057 -1.030 1.00 0.00 N ATOM 0 H GLN A 19 5.901 -5.480 2.348 1.00 0.00 H new ATOM 0 HA GLN A 19 4.413 -6.862 1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.715 -8.915 3.282 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.551 -9.311 2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.996 -7.736 1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.167 -9.451 1.593 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.609 -7.183 -0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.829 -8.211 -1.987 1.00 0.00 H new ATOM 236 N LYS A 20 3.078 -6.104 3.841 1.00 0.00 N ATOM 237 CA LYS A 20 1.913 -6.018 4.714 1.00 0.00 C ATOM 238 C LYS A 20 0.622 -6.095 3.907 1.00 0.00 C ATOM 239 O LYS A 20 0.554 -5.608 2.778 1.00 0.00 O ATOM 240 CB LYS A 20 1.948 -4.717 5.518 1.00 0.00 C ATOM 241 CG LYS A 20 0.754 -4.540 6.441 1.00 0.00 C ATOM 242 CD LYS A 20 1.031 -5.102 7.825 1.00 0.00 C ATOM 243 CE LYS A 20 0.597 -6.556 7.933 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.839 -6.680 8.308 1.00 0.00 N ATOM 0 H LYS A 20 3.536 -5.211 3.660 1.00 0.00 H new ATOM 0 HA LYS A 20 1.942 -6.863 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.862 -4.691 6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.991 -3.874 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.508 -3.481 6.520 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.115 -5.038 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.095 -5.022 8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.505 -4.508 8.572 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.768 -7.058 6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.212 -7.064 8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.096 -7.686 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.998 -6.223 9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.428 -6.217 7.586 1.00 0.00 H new ATOM 258 N ALA A 21 -0.402 -6.708 4.493 1.00 0.00 N ATOM 259 CA ALA A 21 -1.692 -6.845 3.829 1.00 0.00 C ATOM 260 C ALA A 21 -2.598 -5.658 4.140 1.00 0.00 C ATOM 261 O ALA A 21 -2.636 -5.173 5.271 1.00 0.00 O ATOM 262 CB ALA A 21 -2.363 -8.146 4.242 1.00 0.00 C ATOM 0 H ALA A 21 -0.363 -7.117 5.426 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.519 -6.864 2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.326 -8.235 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.728 -8.987 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.517 -8.150 5.321 1.00 0.00 H new ATOM 268 N PHE A 22 -3.326 -5.194 3.129 1.00 0.00 N ATOM 269 CA PHE A 22 -4.231 -4.063 3.295 1.00 0.00 C ATOM 270 C PHE A 22 -5.588 -4.355 2.662 1.00 0.00 C ATOM 271 O PHE A 22 -5.780 -5.394 2.033 1.00 0.00 O ATOM 272 CB PHE A 22 -3.625 -2.803 2.673 1.00 0.00 C ATOM 273 CG PHE A 22 -2.549 -2.177 3.513 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.226 -2.563 3.369 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.861 -1.201 4.447 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.235 -1.989 4.142 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.873 -0.623 5.222 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.558 -1.017 5.069 1.00 0.00 C ATOM 0 H PHE A 22 -3.307 -5.584 2.187 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.376 -3.899 4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.212 -3.053 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.417 -2.072 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.967 -3.321 2.645 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.887 -0.889 4.570 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.792 -2.300 4.022 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.129 0.136 5.946 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.216 -0.566 5.673 1.00 0.00 H new ATOM 288 N ASN A 23 -6.526 -3.429 2.835 1.00 0.00 N ATOM 289 CA ASN A 23 -7.866 -3.587 2.281 1.00 0.00 C ATOM 290 C ASN A 23 -7.988 -2.872 0.939 1.00 0.00 C ATOM 291 O ASN A 23 -8.359 -3.476 -0.068 1.00 0.00 O ATOM 292 CB ASN A 23 -8.911 -3.043 3.258 1.00 0.00 C ATOM 293 CG ASN A 23 -9.145 -3.974 4.432 1.00 0.00 C ATOM 294 OD1 ASN A 23 -9.864 -4.967 4.316 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.539 -3.657 5.569 1.00 0.00 N ATOM 0 H ASN A 23 -6.383 -2.562 3.354 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.044 -4.651 2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.587 -2.070 3.628 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.851 -2.886 2.730 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.660 -4.246 6.393 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.952 -2.824 5.619 1.00 0.00 H new ATOM 302 N THR A 24 -7.673 -1.581 0.931 1.00 0.00 N ATOM 303 CA THR A 24 -7.747 -0.783 -0.286 1.00 0.00 C ATOM 304 C THR A 24 -6.360 -0.345 -0.742 1.00 0.00 C ATOM 305 O THR A 24 -5.418 -0.306 0.050 1.00 0.00 O ATOM 306 CB THR A 24 -8.627 0.465 -0.087 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.097 1.275 0.968 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.060 0.071 0.240 1.00 0.00 C ATOM 0 H THR A 24 -7.364 -1.065 1.755 1.00 0.00 H new ATOM 0 HA THR A 24 -8.195 -1.416 -1.052 1.00 0.00 H new ATOM 0 HB THR A 24 -8.627 1.034 -1.017 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.741 1.978 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.662 0.969 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.470 -0.521 -0.578 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.075 -0.518 1.157 1.00 0.00 H new ATOM 316 N LYS A 25 -6.240 -0.016 -2.024 1.00 0.00 N ATOM 317 CA LYS A 25 -4.968 0.421 -2.587 1.00 0.00 C ATOM 318 C LYS A 25 -4.552 1.769 -2.007 1.00 0.00 C ATOM 319 O LYS A 25 -3.437 1.923 -1.507 1.00 0.00 O ATOM 320 CB LYS A 25 -5.068 0.518 -4.111 1.00 0.00 C ATOM 321 CG LYS A 25 -3.841 1.134 -4.762 1.00 0.00 C ATOM 322 CD LYS A 25 -3.692 0.685 -6.206 1.00 0.00 C ATOM 323 CE LYS A 25 -4.516 1.551 -7.147 1.00 0.00 C ATOM 324 NZ LYS A 25 -4.564 0.985 -8.523 1.00 0.00 N ATOM 0 H LYS A 25 -7.009 -0.044 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.210 -0.317 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.224 -0.480 -4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.944 1.111 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.914 2.221 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.950 0.855 -4.199 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.642 0.729 -6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.005 -0.355 -6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.530 1.647 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.092 2.555 -7.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.135 1.604 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.599 0.917 -8.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.992 0.038 -8.494 1.00 0.00 H new ATOM 338 N SER A 26 -5.454 2.742 -2.076 1.00 0.00 N ATOM 339 CA SER A 26 -5.179 4.078 -1.560 1.00 0.00 C ATOM 340 C SER A 26 -4.504 4.004 -0.194 1.00 0.00 C ATOM 341 O SER A 26 -3.463 4.620 0.030 1.00 0.00 O ATOM 342 CB SER A 26 -6.475 4.885 -1.458 1.00 0.00 C ATOM 343 OG SER A 26 -6.762 5.546 -2.678 1.00 0.00 O ATOM 0 H SER A 26 -6.382 2.631 -2.484 1.00 0.00 H new ATOM 0 HA SER A 26 -4.502 4.577 -2.254 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.300 4.222 -1.197 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.389 5.618 -0.656 1.00 0.00 H new ATOM 0 HG SER A 26 -7.596 6.053 -2.587 1.00 0.00 H new ATOM 349 N ASN A 27 -5.106 3.245 0.716 1.00 0.00 N ATOM 350 CA ASN A 27 -4.564 3.090 2.061 1.00 0.00 C ATOM 351 C ASN A 27 -3.144 2.534 2.015 1.00 0.00 C ATOM 352 O ASN A 27 -2.261 2.995 2.740 1.00 0.00 O ATOM 353 CB ASN A 27 -5.458 2.167 2.891 1.00 0.00 C ATOM 354 CG ASN A 27 -6.561 2.921 3.608 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.585 2.987 4.838 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.481 3.495 2.842 1.00 0.00 N ATOM 0 H ASN A 27 -5.969 2.728 0.547 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.535 4.074 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.901 1.413 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.848 1.638 3.623 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.247 4.016 3.269 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.422 3.415 1.827 1.00 0.00 H new ATOM 363 N LEU A 28 -2.930 1.542 1.158 1.00 0.00 N ATOM 364 CA LEU A 28 -1.617 0.923 1.016 1.00 0.00 C ATOM 365 C LEU A 28 -0.567 1.957 0.622 1.00 0.00 C ATOM 366 O LEU A 28 0.494 2.045 1.241 1.00 0.00 O ATOM 367 CB LEU A 28 -1.668 -0.192 -0.030 1.00 0.00 C ATOM 368 CG LEU A 28 -0.317 -0.709 -0.527 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.462 -1.345 0.613 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.511 -1.702 -1.663 1.00 0.00 C ATOM 0 H LEU A 28 -3.649 1.149 0.551 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.337 0.497 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.223 -1.031 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.235 0.168 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 28 0.258 0.136 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.420 -1.707 0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.632 -0.605 1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.108 -2.180 1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.461 -2.059 -2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.105 -2.546 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.028 -1.214 -2.489 1.00 0.00 H new ATOM 382 N ILE A 29 -0.871 2.739 -0.408 1.00 0.00 N ATOM 383 CA ILE A 29 0.045 3.769 -0.881 1.00 0.00 C ATOM 384 C ILE A 29 0.520 4.652 0.268 1.00 0.00 C ATOM 385 O ILE A 29 1.716 4.900 0.420 1.00 0.00 O ATOM 386 CB ILE A 29 -0.611 4.655 -1.957 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.041 3.806 -3.155 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.347 5.753 -2.395 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.081 4.474 -4.026 1.00 0.00 C ATOM 0 H ILE A 29 -1.745 2.679 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 29 0.900 3.254 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.498 5.123 -1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.164 3.577 -3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.436 2.857 -2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.131 6.371 -3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.608 6.372 -1.536 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.251 5.304 -2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.339 3.815 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.973 4.679 -3.435 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.682 5.410 -4.417 1.00 0.00 H new ATOM 401 N VAL A 30 -0.425 5.122 1.076 1.00 0.00 N ATOM 402 CA VAL A 30 -0.103 5.975 2.214 1.00 0.00 C ATOM 403 C VAL A 30 0.882 5.289 3.153 1.00 0.00 C ATOM 404 O VAL A 30 1.674 5.947 3.828 1.00 0.00 O ATOM 405 CB VAL A 30 -1.369 6.357 3.004 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.005 7.189 4.224 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.349 7.104 2.112 1.00 0.00 C ATOM 0 H VAL A 30 -1.420 4.926 0.964 1.00 0.00 H new ATOM 0 HA VAL A 30 0.353 6.880 1.813 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.852 5.442 3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.912 7.450 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.344 6.614 4.872 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.499 8.100 3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.237 7.366 2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.879 8.013 1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.634 6.469 1.273 1.00 0.00 H new ATOM 417 N HIS A 31 0.827 3.961 3.193 1.00 0.00 N ATOM 418 CA HIS A 31 1.716 3.185 4.050 1.00 0.00 C ATOM 419 C HIS A 31 3.089 3.022 3.403 1.00 0.00 C ATOM 420 O HIS A 31 4.112 3.337 4.011 1.00 0.00 O ATOM 421 CB HIS A 31 1.110 1.811 4.338 1.00 0.00 C ATOM 422 CG HIS A 31 2.107 0.806 4.826 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.500 0.714 6.144 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.792 -0.155 4.163 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.385 -0.259 6.271 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.579 -0.803 5.084 1.00 0.00 N ATOM 0 H HIS A 31 0.177 3.401 2.642 1.00 0.00 H new ATOM 0 HA HIS A 31 1.837 3.725 4.989 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.322 1.920 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.640 1.433 3.430 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.161 1.305 6.903 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.731 -0.372 3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.868 -0.558 7.190 1.00 0.00 H new ATOM 434 N GLN A 32 3.102 2.529 2.169 1.00 0.00 N ATOM 435 CA GLN A 32 4.349 2.324 1.442 1.00 0.00 C ATOM 436 C GLN A 32 5.344 3.440 1.743 1.00 0.00 C ATOM 437 O GLN A 32 6.533 3.189 1.938 1.00 0.00 O ATOM 438 CB GLN A 32 4.082 2.254 -0.062 1.00 0.00 C ATOM 439 CG GLN A 32 3.473 0.936 -0.511 1.00 0.00 C ATOM 440 CD GLN A 32 3.246 0.878 -2.009 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.186 1.909 -2.680 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.120 -0.332 -2.543 1.00 0.00 N ATOM 0 H GLN A 32 2.264 2.264 1.652 1.00 0.00 H new ATOM 0 HA GLN A 32 4.781 1.379 1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.413 3.068 -0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.019 2.413 -0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.129 0.117 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.523 0.785 0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.176 -1.160 -1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.967 -0.433 -3.546 1.00 0.00 H new ATOM 451 N ARG A 33 4.850 4.673 1.777 1.00 0.00 N ATOM 452 CA ARG A 33 5.696 5.828 2.052 1.00 0.00 C ATOM 453 C ARG A 33 6.497 5.622 3.334 1.00 0.00 C ATOM 454 O ARG A 33 7.698 5.892 3.380 1.00 0.00 O ATOM 455 CB ARG A 33 4.846 7.095 2.167 1.00 0.00 C ATOM 456 CG ARG A 33 3.578 7.055 1.328 1.00 0.00 C ATOM 457 CD ARG A 33 3.133 8.453 0.926 1.00 0.00 C ATOM 458 NE ARG A 33 1.985 8.423 0.024 1.00 0.00 N ATOM 459 CZ ARG A 33 1.145 9.440 -0.130 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.323 10.561 0.554 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.123 9.337 -0.971 1.00 0.00 N ATOM 0 H ARG A 33 3.868 4.898 1.618 1.00 0.00 H new ATOM 0 HA ARG A 33 6.393 5.941 1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.576 7.248 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.445 7.953 1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.750 6.455 0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.783 6.566 1.891 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.878 9.023 1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.961 8.972 0.442 1.00 0.00 H new ATOM 0 HE ARG A 33 1.819 7.575 -0.517 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.107 10.645 1.201 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.676 11.340 0.433 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.018 8.476 -1.500 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.522 10.119 -1.088 1.00 0.00 H new ATOM 475 N THR A 34 5.824 5.144 4.376 1.00 0.00 N ATOM 476 CA THR A 34 6.471 4.903 5.659 1.00 0.00 C ATOM 477 C THR A 34 7.830 4.238 5.474 1.00 0.00 C ATOM 478 O THR A 34 8.699 4.324 6.342 1.00 0.00 O ATOM 479 CB THR A 34 5.600 4.019 6.572 1.00 0.00 C ATOM 480 OG1 THR A 34 6.010 4.169 7.935 1.00 0.00 O ATOM 481 CG2 THR A 34 5.701 2.557 6.164 1.00 0.00 C ATOM 0 H THR A 34 4.830 4.916 4.356 1.00 0.00 H new ATOM 0 HA THR A 34 6.607 5.876 6.131 1.00 0.00 H new ATOM 0 HB THR A 34 4.563 4.338 6.469 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.450 3.605 8.509 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.078 1.952 6.822 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.360 2.442 5.135 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.737 2.228 6.242 1.00 0.00 H new ATOM 489 N HIS A 35 8.009 3.575 4.336 1.00 0.00 N ATOM 490 CA HIS A 35 9.264 2.896 4.035 1.00 0.00 C ATOM 491 C HIS A 35 10.267 3.860 3.409 1.00 0.00 C ATOM 492 O HIS A 35 10.708 3.664 2.276 1.00 0.00 O ATOM 493 CB HIS A 35 9.018 1.715 3.095 1.00 0.00 C ATOM 494 CG HIS A 35 8.278 0.583 3.737 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.813 -0.190 4.746 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.036 0.094 3.510 1.00 0.00 C ATOM 497 CE1 HIS A 35 7.933 -1.106 5.110 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.846 -0.955 4.376 1.00 0.00 N ATOM 0 H HIS A 35 7.300 3.494 3.607 1.00 0.00 H new ATOM 0 HA HIS A 35 9.680 2.524 4.971 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.454 2.062 2.229 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.976 1.349 2.726 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.743 -0.073 5.148 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.326 0.461 2.783 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.078 -1.852 5.878 1.00 0.00 H new ATOM 506 N THR A 36 10.623 4.902 4.153 1.00 0.00 N ATOM 507 CA THR A 36 11.572 5.897 3.670 1.00 0.00 C ATOM 508 C THR A 36 12.803 5.965 4.567 1.00 0.00 C ATOM 509 O THR A 36 13.934 5.991 4.085 1.00 0.00 O ATOM 510 CB THR A 36 10.930 7.295 3.593 1.00 0.00 C ATOM 511 OG1 THR A 36 10.067 7.500 4.718 1.00 0.00 O ATOM 512 CG2 THR A 36 10.138 7.457 2.304 1.00 0.00 C ATOM 0 H THR A 36 10.268 5.079 5.093 1.00 0.00 H new ATOM 0 HA THR A 36 11.872 5.587 2.669 1.00 0.00 H new ATOM 0 HB THR A 36 11.727 8.038 3.606 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.192 7.099 4.536 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.694 8.452 2.272 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.803 7.329 1.450 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.349 6.706 2.265 1.00 0.00 H new ATOM 520 N GLY A 37 12.574 5.991 5.877 1.00 0.00 N ATOM 521 CA GLY A 37 13.674 6.054 6.821 1.00 0.00 C ATOM 522 C GLY A 37 14.504 4.786 6.830 1.00 0.00 C ATOM 523 O GLY A 37 14.212 3.841 6.098 1.00 0.00 O ATOM 0 H GLY A 37 11.646 5.970 6.301 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.313 6.901 6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.280 6.234 7.821 1.00 0.00 H new ATOM 527 N GLU A 38 15.543 4.766 7.660 1.00 0.00 N ATOM 528 CA GLU A 38 16.419 3.604 7.758 1.00 0.00 C ATOM 529 C GLU A 38 16.868 3.381 9.200 1.00 0.00 C ATOM 530 O GLU A 38 16.696 4.249 10.056 1.00 0.00 O ATOM 531 CB GLU A 38 17.640 3.781 6.854 1.00 0.00 C ATOM 532 CG GLU A 38 18.515 4.963 7.236 1.00 0.00 C ATOM 533 CD GLU A 38 18.003 6.274 6.671 1.00 0.00 C ATOM 534 OE1 GLU A 38 17.521 6.274 5.518 1.00 0.00 O ATOM 535 OE2 GLU A 38 18.084 7.298 7.380 1.00 0.00 O ATOM 0 H GLU A 38 15.798 5.540 8.273 1.00 0.00 H new ATOM 0 HA GLU A 38 15.857 2.729 7.431 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.239 2.871 6.885 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.304 3.906 5.825 1.00 0.00 H new ATOM 0 HG2 GLU A 38 18.567 5.036 8.322 1.00 0.00 H new ATOM 0 HG3 GLU A 38 19.530 4.789 6.879 1.00 0.00 H new ATOM 542 N LYS A 39 17.443 2.212 9.460 1.00 0.00 N ATOM 543 CA LYS A 39 17.917 1.873 10.796 1.00 0.00 C ATOM 544 C LYS A 39 19.418 2.115 10.918 1.00 0.00 C ATOM 545 O LYS A 39 20.140 2.202 9.924 1.00 0.00 O ATOM 546 CB LYS A 39 17.597 0.412 11.118 1.00 0.00 C ATOM 547 CG LYS A 39 16.237 0.215 11.765 1.00 0.00 C ATOM 548 CD LYS A 39 15.942 -1.256 12.005 1.00 0.00 C ATOM 549 CE LYS A 39 14.483 -1.479 12.372 1.00 0.00 C ATOM 550 NZ LYS A 39 13.631 -1.677 11.167 1.00 0.00 N ATOM 0 H LYS A 39 17.592 1.483 8.762 1.00 0.00 H new ATOM 0 HA LYS A 39 17.404 2.516 11.511 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.640 -0.172 10.199 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.366 0.018 11.782 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.202 0.753 12.712 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.464 0.643 11.127 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.184 -1.828 11.109 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.581 -1.631 12.805 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.401 -2.351 13.022 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.116 -0.623 12.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.644 -1.826 11.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.688 -0.835 10.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.964 -2.509 10.639 1.00 0.00 H new ATOM 564 N PRO A 40 19.902 2.224 12.164 1.00 0.00 N ATOM 565 CA PRO A 40 21.322 2.455 12.445 1.00 0.00 C ATOM 566 C PRO A 40 22.184 1.242 12.112 1.00 0.00 C ATOM 567 O PRO A 40 22.513 0.443 12.989 1.00 0.00 O ATOM 568 CB PRO A 40 21.346 2.731 13.950 1.00 0.00 C ATOM 569 CG PRO A 40 20.137 2.042 14.481 1.00 0.00 C ATOM 570 CD PRO A 40 19.100 2.131 13.396 1.00 0.00 C ATOM 0 HA PRO A 40 21.729 3.267 11.843 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.256 2.344 14.409 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.315 3.801 14.157 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.356 1.003 14.727 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.786 2.519 15.396 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.451 1.255 13.388 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.458 3.002 13.524 1.00 0.00 H new ATOM 578 N SER A 41 22.545 1.109 10.840 1.00 0.00 N ATOM 579 CA SER A 41 23.366 -0.009 10.391 1.00 0.00 C ATOM 580 C SER A 41 24.727 0.477 9.902 1.00 0.00 C ATOM 581 O SER A 41 25.000 1.676 9.885 1.00 0.00 O ATOM 582 CB SER A 41 22.654 -0.775 9.274 1.00 0.00 C ATOM 583 OG SER A 41 22.461 0.046 8.135 1.00 0.00 O ATOM 0 H SER A 41 22.282 1.762 10.102 1.00 0.00 H new ATOM 0 HA SER A 41 23.522 -0.676 11.239 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.240 -1.652 8.999 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.690 -1.136 9.633 1.00 0.00 H new ATOM 0 HG SER A 41 22.006 -0.467 7.435 1.00 0.00 H new ATOM 589 N GLY A 42 25.578 -0.465 9.506 1.00 0.00 N ATOM 590 CA GLY A 42 26.900 -0.114 9.023 1.00 0.00 C ATOM 591 C GLY A 42 26.852 0.741 7.772 1.00 0.00 C ATOM 592 O GLY A 42 25.837 1.364 7.458 1.00 0.00 O ATOM 0 H GLY A 42 25.375 -1.465 9.511 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.439 0.421 9.805 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.461 -1.025 8.815 1.00 0.00 H new ATOM 596 N PRO A 43 27.972 0.782 7.034 1.00 0.00 N ATOM 597 CA PRO A 43 28.079 1.565 5.800 1.00 0.00 C ATOM 598 C PRO A 43 27.238 0.983 4.669 1.00 0.00 C ATOM 599 O PRO A 43 26.380 0.130 4.897 1.00 0.00 O ATOM 600 CB PRO A 43 29.569 1.483 5.456 1.00 0.00 C ATOM 601 CG PRO A 43 30.036 0.221 6.096 1.00 0.00 C ATOM 602 CD PRO A 43 29.219 0.065 7.349 1.00 0.00 C ATOM 0 HA PRO A 43 27.713 2.583 5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 43 29.726 1.462 4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 43 30.112 2.346 5.840 1.00 0.00 H new ATOM 0 HG2 PRO A 43 29.895 -0.630 5.430 1.00 0.00 H new ATOM 0 HG3 PRO A 43 31.100 0.271 6.328 1.00 0.00 H new ATOM 0 HD2 PRO A 43 29.032 -0.984 7.579 1.00 0.00 H new ATOM 0 HD3 PRO A 43 29.723 0.496 8.214 1.00 0.00 H new ATOM 610 N SER A 44 27.491 1.448 3.450 1.00 0.00 N ATOM 611 CA SER A 44 26.754 0.975 2.284 1.00 0.00 C ATOM 612 C SER A 44 25.270 1.306 2.408 1.00 0.00 C ATOM 613 O SER A 44 24.411 0.460 2.160 1.00 0.00 O ATOM 614 CB SER A 44 26.940 -0.534 2.114 1.00 0.00 C ATOM 615 OG SER A 44 28.216 -0.834 1.578 1.00 0.00 O ATOM 0 H SER A 44 28.200 2.151 3.244 1.00 0.00 H new ATOM 0 HA SER A 44 27.149 1.483 1.405 1.00 0.00 H new ATOM 0 HB2 SER A 44 26.822 -1.029 3.078 1.00 0.00 H new ATOM 0 HB3 SER A 44 26.165 -0.927 1.457 1.00 0.00 H new ATOM 0 HG SER A 44 28.310 -1.805 1.481 1.00 0.00 H new ATOM 621 N SER A 45 24.976 2.544 2.794 1.00 0.00 N ATOM 622 CA SER A 45 23.597 2.987 2.956 1.00 0.00 C ATOM 623 C SER A 45 23.121 3.745 1.720 1.00 0.00 C ATOM 624 O SER A 45 23.211 4.970 1.656 1.00 0.00 O ATOM 625 CB SER A 45 23.465 3.875 4.194 1.00 0.00 C ATOM 626 OG SER A 45 22.108 4.184 4.459 1.00 0.00 O ATOM 0 H SER A 45 25.675 3.258 3.000 1.00 0.00 H new ATOM 0 HA SER A 45 22.971 2.104 3.083 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.901 3.370 5.056 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.029 4.796 4.046 1.00 0.00 H new ATOM 0 HG SER A 45 22.051 4.751 5.256 1.00 0.00 H new ATOM 632 N GLY A 46 22.614 3.005 0.738 1.00 0.00 N ATOM 633 CA GLY A 46 22.132 3.623 -0.483 1.00 0.00 C ATOM 634 C GLY A 46 21.055 4.658 -0.224 1.00 0.00 C ATOM 635 O GLY A 46 19.881 4.297 -0.158 1.00 0.00 O ATOM 0 H GLY A 46 22.529 1.989 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.967 4.094 -1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.739 2.852 -1.146 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.120 -1.744 4.244 1.00 0.00 ZN