USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 330 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 Single : A 1 GLY N :NH3+ 148:sc= 0.0469 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00607) USER MOD Single : A 7 ASN : amide:sc= -0.0469 K(o=-0.047,f=-1.2) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc=-0.00916 X(o=-0.0092,f=-0.41) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 28 THR OG1 : rot 113:sc= 1.25 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.742 13.648 31.329 1.00 0.00 N ATOM 2 CA GLY A 1 19.795 13.241 32.280 1.00 0.00 C ATOM 3 C GLY A 1 21.164 13.276 31.629 1.00 0.00 C ATOM 4 O GLY A 1 21.276 13.065 30.422 1.00 0.00 O ATOM 0 H1 GLY A 1 17.861 13.140 31.548 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.579 14.672 31.408 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.042 13.419 30.360 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.784 13.904 33.145 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.589 12.235 32.646 1.00 0.00 H new ATOM 10 N GLY A 2 22.212 13.557 32.409 1.00 0.00 N ATOM 11 CA GLY A 2 23.581 13.712 31.906 1.00 0.00 C ATOM 12 C GLY A 2 23.843 15.025 31.151 1.00 0.00 C ATOM 13 O GLY A 2 22.962 15.873 30.990 1.00 0.00 O ATOM 0 H GLY A 2 22.133 13.685 33.418 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.272 13.648 32.747 1.00 0.00 H new ATOM 0 HA3 GLY A 2 23.807 12.876 31.243 1.00 0.00 H new ATOM 17 N CYS A 3 25.087 15.186 30.699 1.00 0.00 N ATOM 18 CA CYS A 3 25.628 16.389 30.058 1.00 0.00 C ATOM 19 C CYS A 3 24.895 16.821 28.767 1.00 0.00 C ATOM 20 O CYS A 3 24.251 16.012 28.090 1.00 0.00 O ATOM 21 CB CYS A 3 27.115 16.122 29.790 1.00 0.00 C ATOM 22 SG CYS A 3 27.464 14.683 28.734 1.00 0.00 S ATOM 0 H CYS A 3 25.782 14.443 30.773 1.00 0.00 H new ATOM 0 HA CYS A 3 25.479 17.232 30.733 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.549 17.007 29.325 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.621 15.983 30.745 1.00 0.00 H new ATOM 27 N ILE A 4 25.007 18.104 28.405 1.00 0.00 N ATOM 28 CA ILE A 4 24.396 18.679 27.189 1.00 0.00 C ATOM 29 C ILE A 4 25.168 18.259 25.919 1.00 0.00 C ATOM 30 O ILE A 4 26.392 18.409 25.859 1.00 0.00 O ATOM 31 CB ILE A 4 24.295 20.221 27.282 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.769 20.769 28.630 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.493 20.790 26.102 1.00 0.00 C ATOM 34 CD1 ILE A 4 22.395 20.256 29.064 1.00 0.00 C ATOM 0 H ILE A 4 25.531 18.786 28.953 1.00 0.00 H new ATOM 0 HA ILE A 4 23.384 18.280 27.116 1.00 0.00 H new ATOM 0 HB ILE A 4 25.325 20.572 27.227 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.491 20.522 29.408 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.727 21.856 28.568 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.436 21.875 26.190 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.986 20.527 25.166 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.486 20.372 26.111 1.00 0.00 H new ATOM 0 HD11 ILE A 4 22.125 20.704 30.020 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.652 20.527 28.314 1.00 0.00 H new ATOM 0 HD13 ILE A 4 22.428 19.171 29.168 1.00 0.00 H new ATOM 46 N LYS A 5 24.456 17.751 24.906 1.00 0.00 N ATOM 47 CA LYS A 5 24.997 17.203 23.647 1.00 0.00 C ATOM 48 C LYS A 5 25.476 18.289 22.665 1.00 0.00 C ATOM 49 O LYS A 5 25.106 19.460 22.769 1.00 0.00 O ATOM 50 CB LYS A 5 23.933 16.288 23.004 1.00 0.00 C ATOM 51 CG LYS A 5 23.566 15.100 23.912 1.00 0.00 C ATOM 52 CD LYS A 5 22.536 14.160 23.266 1.00 0.00 C ATOM 53 CE LYS A 5 22.177 12.990 24.197 1.00 0.00 C ATOM 54 NZ LYS A 5 21.356 13.421 25.353 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.438 17.707 24.939 1.00 0.00 H new ATOM 0 HA LYS A 5 25.889 16.624 23.888 1.00 0.00 H new ATOM 0 HB2 LYS A 5 23.037 16.870 22.789 1.00 0.00 H new ATOM 0 HB3 LYS A 5 24.306 15.914 22.051 1.00 0.00 H new ATOM 0 HG2 LYS A 5 24.468 14.536 24.150 1.00 0.00 H new ATOM 0 HG3 LYS A 5 23.168 15.477 24.854 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.634 14.721 23.021 1.00 0.00 H new ATOM 0 HD3 LYS A 5 22.934 13.771 22.329 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.634 12.232 23.632 1.00 0.00 H new ATOM 0 HE3 LYS A 5 23.093 12.523 24.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.097 12.591 25.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.901 14.086 25.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.493 13.889 25.010 1.00 0.00 H new ATOM 68 N TRP A 6 26.281 17.901 21.669 1.00 0.00 N ATOM 69 CA TRP A 6 26.841 18.834 20.678 1.00 0.00 C ATOM 70 C TRP A 6 25.752 19.509 19.828 1.00 0.00 C ATOM 71 O TRP A 6 24.817 18.860 19.347 1.00 0.00 O ATOM 72 CB TRP A 6 27.869 18.121 19.790 1.00 0.00 C ATOM 73 CG TRP A 6 28.496 19.003 18.753 1.00 0.00 C ATOM 74 CD1 TRP A 6 28.082 19.099 17.470 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.570 19.991 18.903 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.804 20.081 16.825 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.724 20.674 17.659 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.421 20.394 19.956 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.653 21.707 17.467 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.372 21.420 19.772 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.487 22.076 18.534 1.00 0.00 C ATOM 0 H TRP A 6 26.564 16.932 21.525 1.00 0.00 H new ATOM 0 HA TRP A 6 27.345 19.628 21.230 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.654 17.706 20.422 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.384 17.281 19.293 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.305 18.499 17.019 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.672 20.337 15.847 1.00 0.00 H new ATOM 0 HE3 TRP A 6 30.342 19.909 20.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.725 22.210 16.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 32.018 21.704 20.590 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.216 22.862 18.404 1.00 0.00 H new ATOM 92 N ASN A 7 25.866 20.826 19.647 1.00 0.00 N ATOM 93 CA ASN A 7 24.899 21.714 18.988 1.00 0.00 C ATOM 94 C ASN A 7 23.448 21.586 19.529 1.00 0.00 C ATOM 95 O ASN A 7 22.471 21.826 18.811 1.00 0.00 O ATOM 96 CB ASN A 7 25.069 21.620 17.455 1.00 0.00 C ATOM 97 CG ASN A 7 24.475 22.805 16.705 1.00 0.00 C ATOM 98 OD1 ASN A 7 24.173 23.852 17.263 1.00 0.00 O ATOM 99 ND2 ASN A 7 24.294 22.695 15.408 1.00 0.00 N ATOM 0 H ASN A 7 26.686 21.335 19.976 1.00 0.00 H new ATOM 0 HA ASN A 7 25.127 22.745 19.257 1.00 0.00 H new ATOM 0 HB2 ASN A 7 26.131 21.546 17.219 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.599 20.703 17.101 1.00 0.00 H new ATOM 0 HD21 ASN A 7 23.906 23.476 14.879 1.00 0.00 H new ATOM 0 HD22 ASN A 7 24.541 21.828 14.930 1.00 0.00 H new ATOM 106 N HIS A 8 23.299 21.188 20.799 1.00 0.00 N ATOM 107 CA HIS A 8 22.043 21.208 21.564 1.00 0.00 C ATOM 108 C HIS A 8 21.975 22.476 22.436 1.00 0.00 C ATOM 109 O HIS A 8 22.996 23.127 22.685 1.00 0.00 O ATOM 110 CB HIS A 8 21.949 19.921 22.408 1.00 0.00 C ATOM 111 CG HIS A 8 20.554 19.410 22.689 1.00 0.00 C ATOM 112 ND1 HIS A 8 19.641 19.930 23.617 1.00 0.00 N ATOM 113 CD2 HIS A 8 20.022 18.272 22.157 1.00 0.00 C ATOM 114 CE1 HIS A 8 18.589 19.089 23.618 1.00 0.00 C ATOM 115 NE2 HIS A 8 18.791 18.090 22.744 1.00 0.00 N ATOM 0 H HIS A 8 24.082 20.828 21.345 1.00 0.00 H new ATOM 0 HA HIS A 8 21.189 21.237 20.887 1.00 0.00 H new ATOM 0 HB2 HIS A 8 22.506 19.135 21.898 1.00 0.00 H new ATOM 0 HB3 HIS A 8 22.448 20.098 23.361 1.00 0.00 H new ATOM 0 HD2 HIS A 8 20.480 17.635 21.415 1.00 0.00 H new ATOM 0 HE1 HIS A 8 17.709 19.202 24.234 1.00 0.00 H new ATOM 0 HE2 HIS A 8 18.143 17.327 22.549 1.00 0.00 H new ATOM 123 N SER A 9 20.779 22.842 22.898 1.00 0.00 N ATOM 124 CA SER A 9 20.563 24.000 23.772 1.00 0.00 C ATOM 125 C SER A 9 21.202 23.837 25.156 1.00 0.00 C ATOM 126 O SER A 9 20.962 22.847 25.849 1.00 0.00 O ATOM 127 CB SER A 9 19.066 24.257 23.920 1.00 0.00 C ATOM 128 OG SER A 9 18.840 25.366 24.767 1.00 0.00 O ATOM 0 H SER A 9 19.921 22.338 22.674 1.00 0.00 H new ATOM 0 HA SER A 9 21.051 24.852 23.299 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.623 24.442 22.941 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.577 23.373 24.329 1.00 0.00 H new ATOM 0 HG SER A 9 17.876 25.521 24.852 1.00 0.00 H new ATOM 134 N CYS A 10 21.955 24.853 25.588 1.00 0.00 N ATOM 135 CA CYS A 10 22.556 24.936 26.925 1.00 0.00 C ATOM 136 C CYS A 10 21.497 25.059 28.054 1.00 0.00 C ATOM 137 O CYS A 10 21.779 24.728 29.209 1.00 0.00 O ATOM 138 CB CYS A 10 23.545 26.111 26.913 1.00 0.00 C ATOM 139 SG CYS A 10 24.773 26.054 25.575 1.00 0.00 S ATOM 0 H CYS A 10 22.170 25.661 25.004 1.00 0.00 H new ATOM 0 HA CYS A 10 23.083 24.009 27.150 1.00 0.00 H new ATOM 0 HB2 CYS A 10 22.983 27.041 26.832 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.069 26.137 27.868 1.00 0.00 H new ATOM 144 N GLN A 11 20.277 25.499 27.702 1.00 0.00 N ATOM 145 CA GLN A 11 19.014 25.503 28.465 1.00 0.00 C ATOM 146 C GLN A 11 19.012 26.225 29.837 1.00 0.00 C ATOM 147 O GLN A 11 18.000 26.213 30.543 1.00 0.00 O ATOM 148 CB GLN A 11 18.431 24.070 28.445 1.00 0.00 C ATOM 149 CG GLN A 11 17.049 23.824 29.089 1.00 0.00 C ATOM 150 CD GLN A 11 15.939 24.794 28.685 1.00 0.00 C ATOM 151 OE1 GLN A 11 15.930 25.392 27.619 1.00 0.00 O ATOM 152 NE2 GLN A 11 14.912 24.951 29.485 1.00 0.00 N ATOM 0 H GLN A 11 20.135 25.904 26.777 1.00 0.00 H new ATOM 0 HA GLN A 11 18.323 26.172 27.952 1.00 0.00 H new ATOM 0 HB2 GLN A 11 18.372 23.751 27.404 1.00 0.00 H new ATOM 0 HB3 GLN A 11 19.148 23.414 28.939 1.00 0.00 H new ATOM 0 HG2 GLN A 11 16.729 22.812 28.839 1.00 0.00 H new ATOM 0 HG3 GLN A 11 17.163 23.864 30.172 1.00 0.00 H new ATOM 0 HE21 GLN A 11 14.886 24.467 30.383 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.139 25.557 29.210 1.00 0.00 H new ATOM 161 N THR A 12 20.091 26.910 30.230 1.00 0.00 N ATOM 162 CA THR A 12 20.244 27.613 31.529 1.00 0.00 C ATOM 163 C THR A 12 20.127 26.671 32.755 1.00 0.00 C ATOM 164 O THR A 12 20.029 27.102 33.905 1.00 0.00 O ATOM 165 CB THR A 12 19.338 28.867 31.574 1.00 0.00 C ATOM 166 OG1 THR A 12 19.520 29.629 30.392 1.00 0.00 O ATOM 167 CG2 THR A 12 19.622 29.860 32.699 1.00 0.00 C ATOM 0 H THR A 12 20.917 26.999 29.638 1.00 0.00 H new ATOM 0 HA THR A 12 21.269 27.976 31.603 1.00 0.00 H new ATOM 0 HB THR A 12 18.341 28.449 31.714 1.00 0.00 H new ATOM 0 HG1 THR A 12 18.944 30.421 30.422 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.927 30.697 32.630 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.499 29.364 33.662 1.00 0.00 H new ATOM 0 HG23 THR A 12 20.644 30.229 32.609 1.00 0.00 H new ATOM 175 N THR A 13 20.179 25.354 32.518 1.00 0.00 N ATOM 176 CA THR A 13 20.239 24.294 33.539 1.00 0.00 C ATOM 177 C THR A 13 21.620 24.244 34.200 1.00 0.00 C ATOM 178 O THR A 13 22.616 24.665 33.608 1.00 0.00 O ATOM 179 CB THR A 13 19.846 22.928 32.933 1.00 0.00 C ATOM 180 OG1 THR A 13 20.021 21.878 33.854 1.00 0.00 O ATOM 181 CG2 THR A 13 20.659 22.531 31.702 1.00 0.00 C ATOM 0 H THR A 13 20.181 24.979 31.569 1.00 0.00 H new ATOM 0 HA THR A 13 19.515 24.529 34.319 1.00 0.00 H new ATOM 0 HB THR A 13 18.801 23.068 32.657 1.00 0.00 H new ATOM 0 HG1 THR A 13 19.761 21.030 33.437 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.320 21.561 31.340 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.523 23.278 30.920 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.715 22.471 31.967 1.00 0.00 H new ATOM 189 N THR A 14 21.711 23.714 35.422 1.00 0.00 N ATOM 190 CA THR A 14 22.982 23.514 36.144 1.00 0.00 C ATOM 191 C THR A 14 23.966 22.600 35.385 1.00 0.00 C ATOM 192 O THR A 14 25.181 22.721 35.561 1.00 0.00 O ATOM 193 CB THR A 14 22.686 22.936 37.542 1.00 0.00 C ATOM 194 OG1 THR A 14 21.755 23.745 38.228 1.00 0.00 O ATOM 195 CG2 THR A 14 23.903 22.840 38.457 1.00 0.00 C ATOM 0 H THR A 14 20.895 23.405 35.951 1.00 0.00 H new ATOM 0 HA THR A 14 23.468 24.486 36.231 1.00 0.00 H new ATOM 0 HB THR A 14 22.312 21.933 37.339 1.00 0.00 H new ATOM 0 HG1 THR A 14 21.578 23.362 39.112 1.00 0.00 H new ATOM 0 HG21 THR A 14 23.603 22.423 39.419 1.00 0.00 H new ATOM 0 HG22 THR A 14 24.652 22.194 37.999 1.00 0.00 H new ATOM 0 HG23 THR A 14 24.324 23.834 38.608 1.00 0.00 H new ATOM 203 N LEU A 15 23.476 21.713 34.509 1.00 0.00 N ATOM 204 CA LEU A 15 24.290 20.778 33.717 1.00 0.00 C ATOM 205 C LEU A 15 25.189 21.470 32.674 1.00 0.00 C ATOM 206 O LEU A 15 24.736 22.311 31.890 1.00 0.00 O ATOM 207 CB LEU A 15 23.362 19.759 33.033 1.00 0.00 C ATOM 208 CG LEU A 15 22.808 18.706 34.010 1.00 0.00 C ATOM 209 CD1 LEU A 15 21.511 18.112 33.464 1.00 0.00 C ATOM 210 CD2 LEU A 15 23.817 17.578 34.223 1.00 0.00 C ATOM 0 H LEU A 15 22.477 21.623 34.326 1.00 0.00 H new ATOM 0 HA LEU A 15 24.969 20.278 34.408 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.531 20.288 32.566 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.908 19.256 32.235 1.00 0.00 H new ATOM 0 HG LEU A 15 22.617 19.201 34.962 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.129 17.369 34.163 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.773 18.904 33.337 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.704 17.639 32.501 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.403 16.846 34.917 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.029 17.095 33.269 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.739 17.988 34.635 1.00 0.00 H new ATOM 222 N LYS A 16 26.466 21.070 32.641 1.00 0.00 N ATOM 223 CA LYS A 16 27.468 21.468 31.637 1.00 0.00 C ATOM 224 C LYS A 16 27.381 20.615 30.359 1.00 0.00 C ATOM 225 O LYS A 16 26.733 19.568 30.320 1.00 0.00 O ATOM 226 CB LYS A 16 28.879 21.386 32.257 1.00 0.00 C ATOM 227 CG LYS A 16 29.114 22.321 33.459 1.00 0.00 C ATOM 228 CD LYS A 16 28.970 23.810 33.113 1.00 0.00 C ATOM 229 CE LYS A 16 29.353 24.661 34.328 1.00 0.00 C ATOM 230 NZ LYS A 16 29.252 26.110 34.049 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.848 20.434 33.341 1.00 0.00 H new ATOM 0 HA LYS A 16 27.260 22.496 31.341 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.062 20.359 32.573 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.613 21.618 31.486 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.406 22.069 34.249 1.00 0.00 H new ATOM 0 HG3 LYS A 16 30.113 22.144 33.858 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.609 24.060 32.266 1.00 0.00 H new ATOM 0 HD3 LYS A 16 27.944 24.026 32.814 1.00 0.00 H new ATOM 0 HE2 LYS A 16 28.704 24.408 35.166 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.372 24.421 34.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 29.520 26.647 34.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 29.891 26.358 33.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 28.274 26.345 33.785 1.00 0.00 H new ATOM 244 N CYS A 17 28.041 21.067 29.295 1.00 0.00 N ATOM 245 CA CYS A 17 28.124 20.327 28.033 1.00 0.00 C ATOM 246 C CYS A 17 29.088 19.132 28.114 1.00 0.00 C ATOM 247 O CYS A 17 29.991 19.105 28.956 1.00 0.00 O ATOM 248 CB CYS A 17 28.444 21.300 26.893 1.00 0.00 C ATOM 249 SG CYS A 17 27.148 22.553 26.700 1.00 0.00 S ATOM 0 H CYS A 17 28.535 21.959 29.281 1.00 0.00 H new ATOM 0 HA CYS A 17 27.155 19.876 27.821 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.398 21.790 27.089 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.556 20.745 25.961 1.00 0.00 H new ATOM 254 N CYS A 18 28.869 18.120 27.271 1.00 0.00 N ATOM 255 CA CYS A 18 29.656 16.888 27.266 1.00 0.00 C ATOM 256 C CYS A 18 31.095 17.142 26.797 1.00 0.00 C ATOM 257 O CYS A 18 31.309 17.654 25.696 1.00 0.00 O ATOM 258 CB CYS A 18 28.980 15.837 26.375 1.00 0.00 C ATOM 259 SG CYS A 18 27.288 15.378 26.831 1.00 0.00 S ATOM 0 H CYS A 18 28.132 18.135 26.566 1.00 0.00 H new ATOM 0 HA CYS A 18 29.704 16.513 28.288 1.00 0.00 H new ATOM 0 HB2 CYS A 18 28.970 16.210 25.351 1.00 0.00 H new ATOM 0 HB3 CYS A 18 29.594 14.936 26.381 1.00 0.00 H new ATOM 264 N GLY A 19 32.079 16.730 27.596 1.00 0.00 N ATOM 265 CA GLY A 19 33.501 16.948 27.327 1.00 0.00 C ATOM 266 C GLY A 19 33.972 18.344 27.746 1.00 0.00 C ATOM 267 O GLY A 19 33.384 19.368 27.374 1.00 0.00 O ATOM 0 H GLY A 19 31.907 16.225 28.466 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.087 16.197 27.857 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.691 16.808 26.263 1.00 0.00 H new ATOM 271 N LYS A 20 35.066 18.403 28.514 1.00 0.00 N ATOM 272 CA LYS A 20 35.613 19.646 29.089 1.00 0.00 C ATOM 273 C LYS A 20 35.998 20.688 28.030 1.00 0.00 C ATOM 274 O LYS A 20 35.948 21.887 28.318 1.00 0.00 O ATOM 275 CB LYS A 20 36.819 19.311 29.988 1.00 0.00 C ATOM 276 CG LYS A 20 36.516 18.382 31.183 1.00 0.00 C ATOM 277 CD LYS A 20 35.470 18.968 32.144 1.00 0.00 C ATOM 278 CE LYS A 20 35.350 18.169 33.448 1.00 0.00 C ATOM 279 NZ LYS A 20 34.584 16.913 33.274 1.00 0.00 N1+ ATOM 0 H LYS A 20 35.609 17.575 28.760 1.00 0.00 H new ATOM 0 HA LYS A 20 34.821 20.102 29.683 1.00 0.00 H new ATOM 0 HB2 LYS A 20 37.590 18.845 29.374 1.00 0.00 H new ATOM 0 HB3 LYS A 20 37.235 20.243 30.370 1.00 0.00 H new ATOM 0 HG2 LYS A 20 36.161 17.421 30.809 1.00 0.00 H new ATOM 0 HG3 LYS A 20 37.439 18.190 31.731 1.00 0.00 H new ATOM 0 HD2 LYS A 20 35.735 19.999 32.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.500 18.993 31.647 1.00 0.00 H new ATOM 0 HE2 LYS A 20 36.347 17.934 33.820 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.865 18.785 34.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.531 16.410 34.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.623 17.135 32.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 35.060 16.311 32.572 1.00 0.00 H new ATOM 293 N CYS A 21 36.342 20.257 26.813 1.00 0.00 N ATOM 294 CA CYS A 21 36.687 21.162 25.715 1.00 0.00 C ATOM 295 C CYS A 21 35.488 21.884 25.058 1.00 0.00 C ATOM 296 O CYS A 21 35.690 22.944 24.466 1.00 0.00 O ATOM 297 CB CYS A 21 37.510 20.414 24.659 1.00 0.00 C ATOM 298 SG CYS A 21 39.283 20.294 25.010 1.00 0.00 S ATOM 0 H CYS A 21 36.389 19.269 26.562 1.00 0.00 H new ATOM 0 HA CYS A 21 37.278 21.958 26.168 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.107 19.407 24.554 1.00 0.00 H new ATOM 0 HB3 CYS A 21 37.378 20.912 23.698 1.00 0.00 H new ATOM 303 N VAL A 22 34.263 21.351 25.127 1.00 0.00 N ATOM 304 CA VAL A 22 33.075 21.932 24.459 1.00 0.00 C ATOM 305 C VAL A 22 32.554 23.164 25.214 1.00 0.00 C ATOM 306 O VAL A 22 32.514 23.147 26.446 1.00 0.00 O ATOM 307 CB VAL A 22 31.975 20.859 24.297 1.00 0.00 C ATOM 308 CG1 VAL A 22 30.678 21.419 23.699 1.00 0.00 C ATOM 309 CG2 VAL A 22 32.462 19.724 23.387 1.00 0.00 C ATOM 0 H VAL A 22 34.058 20.499 25.649 1.00 0.00 H new ATOM 0 HA VAL A 22 33.371 22.269 23.466 1.00 0.00 H new ATOM 0 HB VAL A 22 31.765 20.493 25.302 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.943 20.619 23.609 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.285 22.201 24.349 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.882 21.836 22.713 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.675 18.977 23.284 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.711 20.126 22.405 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.346 19.261 23.825 1.00 0.00 H new ATOM 319 N VAL A 23 32.120 24.214 24.502 1.00 0.00 N ATOM 320 CA VAL A 23 31.634 25.481 25.091 1.00 0.00 C ATOM 321 C VAL A 23 30.368 26.026 24.413 1.00 0.00 C ATOM 322 O VAL A 23 30.137 25.834 23.218 1.00 0.00 O ATOM 323 CB VAL A 23 32.733 26.568 25.138 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.983 26.095 25.882 1.00 0.00 C ATOM 325 CG2 VAL A 23 33.164 27.082 23.762 1.00 0.00 C ATOM 0 H VAL A 23 32.094 24.212 23.482 1.00 0.00 H new ATOM 0 HA VAL A 23 31.362 25.226 26.115 1.00 0.00 H new ATOM 0 HB VAL A 23 32.261 27.390 25.676 1.00 0.00 H new ATOM 0 HG11 VAL A 23 34.726 26.892 25.889 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.720 25.836 26.908 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.395 25.219 25.381 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.937 27.841 23.883 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.557 26.255 23.171 1.00 0.00 H new ATOM 0 HG23 VAL A 23 32.305 27.517 23.251 1.00 0.00 H new ATOM 335 N CYS A 24 29.542 26.724 25.199 1.00 0.00 N ATOM 336 CA CYS A 24 28.298 27.365 24.779 1.00 0.00 C ATOM 337 C CYS A 24 28.548 28.702 24.049 1.00 0.00 C ATOM 338 O CYS A 24 29.501 29.421 24.378 1.00 0.00 O ATOM 339 CB CYS A 24 27.395 27.552 26.010 1.00 0.00 C ATOM 340 SG CYS A 24 25.662 27.890 25.604 1.00 0.00 S ATOM 0 H CYS A 24 29.734 26.862 26.191 1.00 0.00 H new ATOM 0 HA CYS A 24 27.797 26.720 24.057 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.445 26.654 26.625 1.00 0.00 H new ATOM 0 HB3 CYS A 24 27.784 28.373 26.612 1.00 0.00 H new ATOM 345 N TYR A 25 27.693 29.029 23.073 1.00 0.00 N ATOM 346 CA TYR A 25 27.765 30.241 22.249 1.00 0.00 C ATOM 347 C TYR A 25 26.394 30.645 21.660 1.00 0.00 C ATOM 348 O TYR A 25 25.610 29.786 21.235 1.00 0.00 O ATOM 349 CB TYR A 25 28.791 29.992 21.128 1.00 0.00 C ATOM 350 CG TYR A 25 28.896 31.094 20.091 1.00 0.00 C ATOM 351 CD1 TYR A 25 29.628 32.263 20.372 1.00 0.00 C ATOM 352 CD2 TYR A 25 28.276 30.942 18.837 1.00 0.00 C ATOM 353 CE1 TYR A 25 29.722 33.290 19.413 1.00 0.00 C ATOM 354 CE2 TYR A 25 28.380 31.959 17.870 1.00 0.00 C ATOM 355 CZ TYR A 25 29.096 33.143 18.158 1.00 0.00 C ATOM 356 OH TYR A 25 29.183 34.144 17.240 1.00 0.00 O ATOM 0 H TYR A 25 26.902 28.434 22.826 1.00 0.00 H new ATOM 0 HA TYR A 25 28.075 31.076 22.878 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.772 29.847 21.581 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.533 29.062 20.621 1.00 0.00 H new ATOM 0 HD1 TYR A 25 30.120 32.373 21.327 1.00 0.00 H new ATOM 0 HD2 TYR A 25 27.719 30.043 18.616 1.00 0.00 H new ATOM 0 HE1 TYR A 25 30.274 34.191 19.639 1.00 0.00 H new ATOM 0 HE2 TYR A 25 27.911 31.834 16.905 1.00 0.00 H new ATOM 0 HH TYR A 25 28.699 33.886 16.428 1.00 0.00 H new ATOM 366 N CYS A 26 26.103 31.951 21.611 1.00 0.00 N ATOM 367 CA CYS A 26 24.974 32.547 20.880 1.00 0.00 C ATOM 368 C CYS A 26 25.469 33.271 19.618 1.00 0.00 C ATOM 369 O CYS A 26 26.450 34.020 19.667 1.00 0.00 O ATOM 370 CB CYS A 26 24.190 33.532 21.754 1.00 0.00 C ATOM 371 SG CYS A 26 22.724 32.867 22.580 1.00 0.00 S ATOM 0 H CYS A 26 26.667 32.648 22.097 1.00 0.00 H new ATOM 0 HA CYS A 26 24.309 31.731 20.597 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.863 33.927 22.515 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.882 34.373 21.133 1.00 0.00 H new ATOM 376 N HIS A 27 24.771 33.061 18.499 1.00 0.00 N ATOM 377 CA HIS A 27 25.147 33.573 17.176 1.00 0.00 C ATOM 378 C HIS A 27 24.796 35.050 16.997 1.00 0.00 C ATOM 379 O HIS A 27 25.545 35.781 16.350 1.00 0.00 O ATOM 380 CB HIS A 27 24.494 32.688 16.102 1.00 0.00 C ATOM 381 CG HIS A 27 25.053 31.281 16.079 1.00 0.00 C ATOM 382 ND1 HIS A 27 24.850 30.281 17.042 1.00 0.00 N ATOM 383 CD2 HIS A 27 25.940 30.818 15.157 1.00 0.00 C ATOM 384 CE1 HIS A 27 25.636 29.252 16.673 1.00 0.00 C ATOM 385 NE2 HIS A 27 26.292 29.547 15.541 1.00 0.00 N ATOM 0 H HIS A 27 23.908 32.517 18.486 1.00 0.00 H new ATOM 0 HA HIS A 27 26.231 33.523 17.074 1.00 0.00 H new ATOM 0 HB2 HIS A 27 23.419 32.644 16.279 1.00 0.00 H new ATOM 0 HB3 HIS A 27 24.638 33.147 15.124 1.00 0.00 H new ATOM 0 HD2 HIS A 27 26.299 31.349 14.288 1.00 0.00 H new ATOM 0 HE1 HIS A 27 25.726 28.321 17.212 1.00 0.00 H new ATOM 0 HE2 HIS A 27 26.941 28.933 15.049 1.00 0.00 H new ATOM 393 N THR A 28 23.688 35.497 17.589 1.00 0.00 N ATOM 394 CA THR A 28 23.274 36.911 17.600 1.00 0.00 C ATOM 395 C THR A 28 24.082 37.714 18.631 1.00 0.00 C ATOM 396 O THR A 28 24.501 37.142 19.643 1.00 0.00 O ATOM 397 CB THR A 28 21.763 37.036 17.863 1.00 0.00 C ATOM 398 OG1 THR A 28 21.372 36.323 19.018 1.00 0.00 O ATOM 399 CG2 THR A 28 20.946 36.472 16.703 1.00 0.00 C ATOM 0 H THR A 28 23.040 34.883 18.083 1.00 0.00 H new ATOM 0 HA THR A 28 23.481 37.331 16.616 1.00 0.00 H new ATOM 0 HB THR A 28 21.573 38.102 17.989 1.00 0.00 H new ATOM 0 HG1 THR A 28 21.083 36.954 19.710 1.00 0.00 H new ATOM 0 HG21 THR A 28 19.883 36.576 16.922 1.00 0.00 H new ATOM 0 HG22 THR A 28 21.184 37.019 15.791 1.00 0.00 H new ATOM 0 HG23 THR A 28 21.187 35.418 16.567 1.00 0.00 H new ATOM 407 N PRO A 29 24.301 39.033 18.429 1.00 0.00 N ATOM 408 CA PRO A 29 25.079 39.883 19.346 1.00 0.00 C ATOM 409 C PRO A 29 24.481 39.956 20.763 1.00 0.00 C ATOM 410 O PRO A 29 25.218 40.124 21.738 1.00 0.00 O ATOM 411 CB PRO A 29 25.122 41.265 18.673 1.00 0.00 C ATOM 412 CG PRO A 29 23.938 41.269 17.710 1.00 0.00 C ATOM 413 CD PRO A 29 23.849 39.810 17.282 1.00 0.00 C ATOM 0 HA PRO A 29 26.075 39.469 19.503 1.00 0.00 H new ATOM 0 HB2 PRO A 29 25.036 42.065 19.408 1.00 0.00 H new ATOM 0 HB3 PRO A 29 26.063 41.418 18.144 1.00 0.00 H new ATOM 0 HG2 PRO A 29 23.022 41.605 18.196 1.00 0.00 H new ATOM 0 HG3 PRO A 29 24.109 41.930 16.861 1.00 0.00 H new ATOM 0 HD2 PRO A 29 22.828 39.544 17.007 1.00 0.00 H new ATOM 0 HD3 PRO A 29 24.474 39.619 16.409 1.00 0.00 H new ATOM 421 N TRP A 30 23.161 39.781 20.880 1.00 0.00 N ATOM 422 CA TRP A 30 22.436 39.590 22.137 1.00 0.00 C ATOM 423 C TRP A 30 21.580 38.324 22.034 1.00 0.00 C ATOM 424 O TRP A 30 20.968 38.072 20.988 1.00 0.00 O ATOM 425 CB TRP A 30 21.588 40.824 22.474 1.00 0.00 C ATOM 426 CG TRP A 30 22.355 42.101 22.629 1.00 0.00 C ATOM 427 CD1 TRP A 30 23.015 42.479 23.746 1.00 0.00 C ATOM 428 CD2 TRP A 30 22.617 43.145 21.643 1.00 0.00 C ATOM 429 NE1 TRP A 30 23.654 43.684 23.528 1.00 0.00 N ATOM 430 CE2 TRP A 30 23.422 44.152 22.255 1.00 0.00 C ATOM 431 CE3 TRP A 30 22.243 43.353 20.296 1.00 0.00 C ATOM 432 CZ2 TRP A 30 23.818 45.313 21.577 1.00 0.00 C ATOM 433 CZ3 TRP A 30 22.651 44.508 19.599 1.00 0.00 C ATOM 434 CH2 TRP A 30 23.426 45.490 20.240 1.00 0.00 C ATOM 0 H TRP A 30 22.545 39.768 20.067 1.00 0.00 H new ATOM 0 HA TRP A 30 23.148 39.465 22.953 1.00 0.00 H new ATOM 0 HB2 TRP A 30 20.843 40.959 21.689 1.00 0.00 H new ATOM 0 HB3 TRP A 30 21.045 40.630 23.399 1.00 0.00 H new ATOM 0 HD1 TRP A 30 23.039 41.922 24.671 1.00 0.00 H new ATOM 0 HE1 TRP A 30 24.225 44.166 24.222 1.00 0.00 H new ATOM 0 HE3 TRP A 30 21.635 42.615 19.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 24.416 46.061 22.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 22.366 44.639 18.566 1.00 0.00 H new ATOM 0 HH2 TRP A 30 23.720 46.381 19.704 1.00 0.00 H new ATOM 445 N GLY A 31 21.551 37.507 23.084 1.00 0.00 N ATOM 446 CA GLY A 31 20.892 36.200 23.063 1.00 0.00 C ATOM 447 C GLY A 31 21.046 35.402 24.359 1.00 0.00 C ATOM 448 O GLY A 31 21.997 35.592 25.123 1.00 0.00 O ATOM 0 H GLY A 31 21.986 37.733 23.979 1.00 0.00 H new ATOM 0 HA2 GLY A 31 19.830 36.344 22.861 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.297 35.614 22.238 1.00 0.00 H new ATOM 452 N THR A 32 20.105 34.485 24.581 1.00 0.00 N ATOM 453 CA THR A 32 20.033 33.588 25.750 1.00 0.00 C ATOM 454 C THR A 32 19.814 32.123 25.350 1.00 0.00 C ATOM 455 O THR A 32 20.266 31.225 26.060 1.00 0.00 O ATOM 456 CB THR A 32 18.917 34.056 26.701 1.00 0.00 C ATOM 457 OG1 THR A 32 19.157 35.386 27.113 1.00 0.00 O ATOM 458 CG2 THR A 32 18.800 33.233 27.984 1.00 0.00 C ATOM 0 H THR A 32 19.336 34.335 23.928 1.00 0.00 H new ATOM 0 HA THR A 32 20.995 33.638 26.261 1.00 0.00 H new ATOM 0 HB THR A 32 17.998 33.945 26.125 1.00 0.00 H new ATOM 0 HG1 THR A 32 18.441 35.676 27.716 1.00 0.00 H new ATOM 0 HG21 THR A 32 17.991 33.629 28.598 1.00 0.00 H new ATOM 0 HG22 THR A 32 18.589 32.194 27.732 1.00 0.00 H new ATOM 0 HG23 THR A 32 19.737 33.289 28.539 1.00 0.00 H new ATOM 466 N ASN A 33 19.197 31.855 24.191 1.00 0.00 N ATOM 467 CA ASN A 33 18.895 30.518 23.649 1.00 0.00 C ATOM 468 C ASN A 33 20.127 29.800 23.051 1.00 0.00 C ATOM 469 O ASN A 33 20.037 29.111 22.033 1.00 0.00 O ATOM 470 CB ASN A 33 17.745 30.646 22.625 1.00 0.00 C ATOM 471 CG ASN A 33 16.451 31.197 23.194 1.00 0.00 C ATOM 472 OD1 ASN A 33 16.225 31.235 24.400 1.00 0.00 O ATOM 473 ND2 ASN A 33 15.545 31.619 22.348 1.00 0.00 N ATOM 0 H ASN A 33 18.878 32.601 23.573 1.00 0.00 H new ATOM 0 HA ASN A 33 18.583 29.880 24.476 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.072 31.292 21.810 1.00 0.00 H new ATOM 0 HB3 ASN A 33 17.548 29.664 22.195 1.00 0.00 H new ATOM 0 HD21 ASN A 33 14.654 31.978 22.692 1.00 0.00 H new ATOM 0 HD22 ASN A 33 15.730 31.589 21.345 1.00 0.00 H new ATOM 480 N CYS A 34 21.289 29.997 23.667 1.00 0.00 N ATOM 481 CA CYS A 34 22.606 29.610 23.172 1.00 0.00 C ATOM 482 C CYS A 34 22.806 28.084 23.141 1.00 0.00 C ATOM 483 O CYS A 34 22.147 27.340 23.880 1.00 0.00 O ATOM 484 CB CYS A 34 23.656 30.318 24.041 1.00 0.00 C ATOM 485 SG CYS A 34 23.368 32.087 24.349 1.00 0.00 S ATOM 0 H CYS A 34 21.339 30.457 24.576 1.00 0.00 H new ATOM 0 HA CYS A 34 22.711 29.921 22.133 1.00 0.00 H new ATOM 0 HB2 CYS A 34 23.710 29.806 25.002 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.630 30.206 23.564 1.00 0.00 H new ATOM 490 N ARG A 35 23.737 27.619 22.296 1.00 0.00 N ATOM 491 CA ARG A 35 24.023 26.194 22.047 1.00 0.00 C ATOM 492 C ARG A 35 25.509 25.869 22.175 1.00 0.00 C ATOM 493 O ARG A 35 26.360 26.718 21.911 1.00 0.00 O ATOM 494 CB ARG A 35 23.493 25.768 20.663 1.00 0.00 C ATOM 495 CG ARG A 35 21.971 25.943 20.528 1.00 0.00 C ATOM 496 CD ARG A 35 21.393 24.949 19.516 1.00 0.00 C ATOM 497 NE ARG A 35 19.921 24.945 19.538 1.00 0.00 N ATOM 498 CZ ARG A 35 19.137 24.015 19.028 1.00 0.00 C ATOM 499 NH1 ARG A 35 19.592 22.899 18.534 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 17.849 24.174 18.990 1.00 0.00 N ATOM 0 H ARG A 35 24.332 28.241 21.749 1.00 0.00 H new ATOM 0 HA ARG A 35 23.503 25.624 22.817 1.00 0.00 H new ATOM 0 HB2 ARG A 35 23.991 26.355 19.892 1.00 0.00 H new ATOM 0 HB3 ARG A 35 23.751 24.724 20.486 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.497 25.797 21.499 1.00 0.00 H new ATOM 0 HG3 ARG A 35 21.745 26.962 20.213 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.741 25.204 18.515 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.763 23.948 19.737 1.00 0.00 H new ATOM 0 HE ARG A 35 19.464 25.737 19.991 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.595 22.714 18.531 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.945 22.210 18.151 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.429 25.028 19.358 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.257 23.445 18.592 1.00 0.00 H new ATOM 514 N CYS A 36 25.829 24.631 22.549 1.00 0.00 N ATOM 515 CA CYS A 36 27.210 24.137 22.594 1.00 0.00 C ATOM 516 C CYS A 36 27.709 23.722 21.202 1.00 0.00 C ATOM 517 O CYS A 36 27.707 22.546 20.848 1.00 0.00 O ATOM 518 CB CYS A 36 27.339 23.058 23.678 1.00 0.00 C ATOM 519 SG CYS A 36 27.813 23.804 25.260 1.00 0.00 S ATOM 0 H CYS A 36 25.137 23.937 22.831 1.00 0.00 H new ATOM 0 HA CYS A 36 27.884 24.943 22.886 1.00 0.00 H new ATOM 0 HB2 CYS A 36 26.392 22.529 23.788 1.00 0.00 H new ATOM 0 HB3 CYS A 36 28.084 22.320 23.379 1.00 0.00 H new ATOM 524 N ASP A 37 28.085 24.723 20.401 1.00 0.00 N ATOM 525 CA ASP A 37 28.475 24.615 18.985 1.00 0.00 C ATOM 526 C ASP A 37 29.905 25.156 18.730 1.00 0.00 C ATOM 527 O ASP A 37 30.227 25.562 17.608 1.00 0.00 O ATOM 528 CB ASP A 37 27.399 25.333 18.137 1.00 0.00 C ATOM 529 CG ASP A 37 27.413 25.014 16.633 1.00 0.00 C ATOM 530 OD1 ASP A 37 26.907 25.847 15.839 1.00 0.00 O ATOM 531 OD2 ASP A 37 27.840 23.920 16.212 1.00 0.00 O1- ATOM 0 H ASP A 37 28.129 25.685 20.738 1.00 0.00 H new ATOM 0 HA ASP A 37 28.520 23.566 18.691 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.418 25.076 18.535 1.00 0.00 H new ATOM 0 HB3 ASP A 37 27.522 26.409 18.263 1.00 0.00 H new ATOM 536 N ARG A 38 30.753 25.213 19.778 1.00 0.00 N ATOM 537 CA ARG A 38 32.163 25.666 19.762 1.00 0.00 C ATOM 538 C ARG A 38 33.031 24.882 20.754 1.00 0.00 C ATOM 539 O ARG A 38 32.524 24.197 21.641 1.00 0.00 O ATOM 540 CB ARG A 38 32.263 27.185 20.047 1.00 0.00 C ATOM 541 CG ARG A 38 31.641 28.017 18.924 1.00 0.00 C ATOM 542 CD ARG A 38 32.020 29.500 18.936 1.00 0.00 C ATOM 543 NE ARG A 38 31.461 30.162 17.743 1.00 0.00 N ATOM 544 CZ ARG A 38 31.809 31.335 17.251 1.00 0.00 C ATOM 545 NH1 ARG A 38 32.652 32.124 17.847 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 31.328 31.771 16.124 1.00 0.00 N ATOM 0 H ARG A 38 30.457 24.928 20.712 1.00 0.00 H new ATOM 0 HA ARG A 38 32.546 25.471 18.760 1.00 0.00 H new ATOM 0 HB2 ARG A 38 31.761 27.412 20.988 1.00 0.00 H new ATOM 0 HB3 ARG A 38 33.310 27.464 20.169 1.00 0.00 H new ATOM 0 HG2 ARG A 38 31.938 27.589 17.967 1.00 0.00 H new ATOM 0 HG3 ARG A 38 30.556 27.934 18.988 1.00 0.00 H new ATOM 0 HD2 ARG A 38 31.640 29.976 19.840 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.104 29.609 18.950 1.00 0.00 H new ATOM 0 HE ARG A 38 30.727 29.659 17.245 1.00 0.00 H new ATOM 0 HH11 ARG A 38 33.074 31.844 18.733 1.00 0.00 H new ATOM 0 HH12 ARG A 38 32.892 33.023 17.429 1.00 0.00 H new ATOM 0 HH21 ARG A 38 30.665 31.202 15.598 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.614 32.682 15.766 1.00 0.00 H new ATOM 560 N THR A 39 34.350 25.024 20.621 1.00 0.00 N ATOM 561 CA THR A 39 35.378 24.414 21.487 1.00 0.00 C ATOM 562 C THR A 39 36.260 25.506 22.109 1.00 0.00 C ATOM 563 O THR A 39 36.598 26.473 21.418 1.00 0.00 O ATOM 564 CB THR A 39 36.250 23.443 20.666 1.00 0.00 C ATOM 565 OG1 THR A 39 35.446 22.625 19.844 1.00 0.00 O ATOM 566 CG2 THR A 39 37.069 22.485 21.524 1.00 0.00 C ATOM 0 H THR A 39 34.756 25.591 19.876 1.00 0.00 H new ATOM 0 HA THR A 39 34.882 23.861 22.285 1.00 0.00 H new ATOM 0 HB THR A 39 36.917 24.088 20.094 1.00 0.00 H new ATOM 0 HG1 THR A 39 36.017 22.017 19.329 1.00 0.00 H new ATOM 0 HG21 THR A 39 37.658 21.832 20.880 1.00 0.00 H new ATOM 0 HG22 THR A 39 37.737 23.055 22.170 1.00 0.00 H new ATOM 0 HG23 THR A 39 36.399 21.882 22.137 1.00 0.00 H new ATOM 574 N ARG A 40 36.695 25.371 23.373 1.00 0.00 N ATOM 575 CA ARG A 40 37.694 26.283 23.978 1.00 0.00 C ATOM 576 C ARG A 40 39.007 26.339 23.182 1.00 0.00 C ATOM 577 O ARG A 40 39.427 25.346 22.589 1.00 0.00 O ATOM 578 CB ARG A 40 37.989 25.959 25.457 1.00 0.00 C ATOM 579 CG ARG A 40 38.467 24.525 25.747 1.00 0.00 C ATOM 580 CD ARG A 40 39.577 24.428 26.807 1.00 0.00 C ATOM 581 NE ARG A 40 40.886 24.870 26.285 1.00 0.00 N ATOM 582 CZ ARG A 40 42.070 24.618 26.814 1.00 0.00 C ATOM 583 NH1 ARG A 40 42.258 23.955 27.910 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 43.150 25.045 26.237 1.00 0.00 N ATOM 0 H ARG A 40 36.371 24.637 24.003 1.00 0.00 H new ATOM 0 HA ARG A 40 37.230 27.268 23.937 1.00 0.00 H new ATOM 0 HB2 ARG A 40 38.747 26.654 25.817 1.00 0.00 H new ATOM 0 HB3 ARG A 40 37.085 26.145 26.037 1.00 0.00 H new ATOM 0 HG2 ARG A 40 37.615 23.930 26.075 1.00 0.00 H new ATOM 0 HG3 ARG A 40 38.827 24.080 24.819 1.00 0.00 H new ATOM 0 HD2 ARG A 40 39.307 25.037 27.670 1.00 0.00 H new ATOM 0 HD3 ARG A 40 39.655 23.398 27.155 1.00 0.00 H new ATOM 0 HE ARG A 40 40.875 25.426 25.430 1.00 0.00 H new ATOM 0 HH11 ARG A 40 41.459 23.587 28.427 1.00 0.00 H new ATOM 0 HH12 ARG A 40 43.205 23.801 28.257 1.00 0.00 H new ATOM 0 HH21 ARG A 40 43.088 25.579 25.370 1.00 0.00 H new ATOM 0 HH22 ARG A 40 44.061 24.847 26.650 1.00 0.00 H new ATOM 598 N LEU A 41 39.654 27.504 23.175 1.00 0.00 N ATOM 599 CA LEU A 41 40.895 27.734 22.425 1.00 0.00 C ATOM 600 C LEU A 41 42.030 26.857 22.968 1.00 0.00 C ATOM 601 O LEU A 41 42.084 26.616 24.181 1.00 0.00 O ATOM 602 CB LEU A 41 41.282 29.223 22.457 1.00 0.00 C ATOM 603 CG LEU A 41 40.216 30.197 21.919 1.00 0.00 C ATOM 604 CD1 LEU A 41 40.643 31.635 22.216 1.00 0.00 C ATOM 605 CD2 LEU A 41 40.014 30.047 20.412 1.00 0.00 C ATOM 0 H LEU A 41 39.332 28.322 23.692 1.00 0.00 H new ATOM 0 HA LEU A 41 40.723 27.453 21.386 1.00 0.00 H new ATOM 0 HB2 LEU A 41 41.514 29.498 23.486 1.00 0.00 H new ATOM 0 HB3 LEU A 41 42.196 29.356 21.878 1.00 0.00 H new ATOM 0 HG LEU A 41 39.275 29.961 22.416 1.00 0.00 H new ATOM 0 HD11 LEU A 41 39.889 32.324 21.836 1.00 0.00 H new ATOM 0 HD12 LEU A 41 40.747 31.769 23.293 1.00 0.00 H new ATOM 0 HD13 LEU A 41 41.598 31.838 21.732 1.00 0.00 H new ATOM 0 HD21 LEU A 41 39.254 30.752 20.075 1.00 0.00 H new ATOM 0 HD22 LEU A 41 40.953 30.251 19.897 1.00 0.00 H new ATOM 0 HD23 LEU A 41 39.691 29.031 20.188 1.00 0.00 H new ATOM 617 N PHE A 42 42.915 26.397 22.081 1.00 0.00 N ATOM 618 CA PHE A 42 44.032 25.472 22.327 1.00 0.00 C ATOM 619 C PHE A 42 43.637 24.082 22.881 1.00 0.00 C ATOM 620 O PHE A 42 44.398 23.475 23.636 1.00 0.00 O ATOM 621 CB PHE A 42 45.153 26.176 23.119 1.00 0.00 C ATOM 622 CG PHE A 42 45.689 27.432 22.456 1.00 0.00 C ATOM 623 CD1 PHE A 42 45.082 28.677 22.707 1.00 0.00 C ATOM 624 CD2 PHE A 42 46.795 27.359 21.585 1.00 0.00 C ATOM 625 CE1 PHE A 42 45.560 29.838 22.077 1.00 0.00 C ATOM 626 CE2 PHE A 42 47.291 28.524 20.973 1.00 0.00 C ATOM 627 CZ PHE A 42 46.671 29.764 21.217 1.00 0.00 C ATOM 0 H PHE A 42 42.870 26.679 21.102 1.00 0.00 H new ATOM 0 HA PHE A 42 44.433 25.212 21.347 1.00 0.00 H new ATOM 0 HB2 PHE A 42 44.776 26.434 24.109 1.00 0.00 H new ATOM 0 HB3 PHE A 42 45.976 25.476 23.263 1.00 0.00 H new ATOM 0 HD1 PHE A 42 44.245 28.740 23.387 1.00 0.00 H new ATOM 0 HD2 PHE A 42 47.263 26.406 21.387 1.00 0.00 H new ATOM 0 HE1 PHE A 42 45.075 30.787 22.253 1.00 0.00 H new ATOM 0 HE2 PHE A 42 48.147 28.467 20.316 1.00 0.00 H new ATOM 0 HZ PHE A 42 47.048 30.659 20.744 1.00 0.00 H new ATOM 637 N CYS A 43 42.466 23.549 22.521 1.00 0.00 N ATOM 638 CA CYS A 43 42.113 22.154 22.818 1.00 0.00 C ATOM 639 C CYS A 43 42.828 21.200 21.837 1.00 0.00 C ATOM 640 O CYS A 43 42.531 21.196 20.638 1.00 0.00 O ATOM 641 CB CYS A 43 40.593 21.960 22.763 1.00 0.00 C ATOM 642 SG CYS A 43 40.094 20.253 23.138 1.00 0.00 S ATOM 0 H CYS A 43 41.742 24.064 22.021 1.00 0.00 H new ATOM 0 HA CYS A 43 42.446 21.917 23.828 1.00 0.00 H new ATOM 0 HB2 CYS A 43 40.118 22.638 23.472 1.00 0.00 H new ATOM 0 HB3 CYS A 43 40.231 22.231 21.771 1.00 0.00 H new ATOM 647 N THR A 44 43.778 20.393 22.317 1.00 0.00 N ATOM 648 CA THR A 44 44.664 19.508 21.512 1.00 0.00 C ATOM 649 C THR A 44 44.027 18.158 21.126 1.00 0.00 C ATOM 650 O THR A 44 44.708 17.134 21.031 1.00 0.00 O ATOM 651 CB THR A 44 46.024 19.298 22.214 1.00 0.00 C ATOM 652 OG1 THR A 44 45.870 18.860 23.549 1.00 0.00 O ATOM 653 CG2 THR A 44 46.838 20.592 22.267 1.00 0.00 C ATOM 0 H THR A 44 43.969 20.326 23.317 1.00 0.00 H new ATOM 0 HA THR A 44 44.826 20.035 20.571 1.00 0.00 H new ATOM 0 HB THR A 44 46.539 18.541 21.623 1.00 0.00 H new ATOM 0 HG1 THR A 44 46.753 18.737 23.957 1.00 0.00 H new ATOM 0 HG21 THR A 44 47.788 20.404 22.768 1.00 0.00 H new ATOM 0 HG22 THR A 44 47.026 20.945 21.253 1.00 0.00 H new ATOM 0 HG23 THR A 44 46.281 21.350 22.818 1.00 0.00 H new ATOM 661 N GLU A 45 42.708 18.136 20.944 1.00 0.00 N ATOM 662 CA GLU A 45 41.910 16.919 20.734 1.00 0.00 C ATOM 663 C GLU A 45 42.001 16.308 19.320 1.00 0.00 C ATOM 664 O GLU A 45 42.412 16.954 18.346 1.00 0.00 O ATOM 665 CB GLU A 45 40.449 17.201 21.112 1.00 0.00 C ATOM 666 CG GLU A 45 39.753 18.225 20.195 1.00 0.00 C ATOM 667 CD GLU A 45 38.266 18.388 20.528 1.00 0.00 C ATOM 668 OE1 GLU A 45 37.844 18.048 21.655 1.00 0.00 O ATOM 669 OE2 GLU A 45 37.510 18.851 19.631 1.00 0.00 O1- ATOM 0 H GLU A 45 42.144 18.986 20.938 1.00 0.00 H new ATOM 0 HA GLU A 45 42.342 16.159 21.385 1.00 0.00 H new ATOM 0 HB2 GLU A 45 39.890 16.266 21.085 1.00 0.00 H new ATOM 0 HB3 GLU A 45 40.413 17.565 22.139 1.00 0.00 H new ATOM 0 HG2 GLU A 45 40.252 19.190 20.287 1.00 0.00 H new ATOM 0 HG3 GLU A 45 39.858 17.910 19.157 1.00 0.00 H new ATOM 676 N ASP A 46 41.570 15.046 19.219 1.00 0.00 N ATOM 677 CA ASP A 46 41.592 14.196 18.019 1.00 0.00 C ATOM 678 C ASP A 46 40.189 13.715 17.622 1.00 0.00 C ATOM 679 O ASP A 46 39.810 13.883 16.442 1.00 0.00 O ATOM 680 CB ASP A 46 42.567 13.023 18.275 1.00 0.00 C ATOM 681 CG ASP A 46 42.845 12.147 17.047 1.00 0.00 C ATOM 682 OD1 ASP A 46 43.055 12.706 15.940 1.00 0.00 O ATOM 683 OD2 ASP A 46 42.853 10.896 17.177 1.00 0.00 O1- ATOM 684 OXT ASP A 46 39.446 13.205 18.493 1.00 0.00 O1- ATOM 0 H ASP A 46 41.171 14.559 20.022 1.00 0.00 H new ATOM 0 HA ASP A 46 41.944 14.778 17.167 1.00 0.00 H new ATOM 0 HB2 ASP A 46 43.512 13.426 18.640 1.00 0.00 H new ATOM 0 HB3 ASP A 46 42.160 12.396 19.068 1.00 0.00 H new TER 689 ASP A 46