USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 14 TYR OH : rot 71:sc= 2.28 USER MOD Set 1.2: A 16 SER OG : rot 72:sc= 1.21 USER MOD Set 2.1: A 6 SER OG : rot 99:sc= 1.2 USER MOD Set 2.2: A 13 ASN : amide:sc= -0.533 K(o=0.67,f=-4.6) USER MOD Single : A 1 ASP N :NH3+ -125:sc= 0.278! (180deg=-0.635) USER MOD Single : A 2 LYS NZ :NH3+ -134:sc= -0.298 (180deg=-1.29!) USER MOD Single : A 15 THR OG1 : rot 109:sc= 1.29 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.38 F(o=-4.9!,f=-2.4) USER MOD Single : A 27 TYR OH : rot 130:sc= -0.0694 USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= -2.03! (180deg=-6.71!) USER MOD Single : A 31 HIS : no HD1:sc= -4 K(o=-4,f=-5.6!) USER MOD Single : A 39 ASN : amide:sc= -0.505 K(o=-0.51,f=-5.2!) USER MOD Single : A 44 THR OG1 : rot 35:sc= -1.26! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.058 0.127 0.182 1.00 0.00 N ATOM 2 CA ASP A 1 2.042 0.240 -0.928 1.00 0.00 C ATOM 3 C ASP A 1 2.583 -1.164 -1.202 1.00 0.00 C ATOM 4 O ASP A 1 2.657 -1.992 -0.308 1.00 0.00 O ATOM 5 CB ASP A 1 3.195 1.133 -0.523 1.00 0.00 C ATOM 6 CG ASP A 1 2.600 2.349 0.165 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.417 2.223 1.365 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.354 3.289 -0.558 1.00 0.00 O ATOM 0 H1 ASP A 1 0.148 0.532 -0.118 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.926 -0.875 0.429 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.411 0.644 1.012 1.00 0.00 H new ATOM 0 HA ASP A 1 1.563 0.667 -1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.874 0.605 0.147 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.776 1.431 -1.396 1.00 0.00 H new ATOM 15 N LYS A 2 2.944 -1.372 -2.438 1.00 0.00 N ATOM 16 CA LYS A 2 3.494 -2.679 -2.881 1.00 0.00 C ATOM 17 C LYS A 2 4.895 -2.448 -3.448 1.00 0.00 C ATOM 18 O LYS A 2 5.063 -1.856 -4.498 1.00 0.00 O ATOM 19 CB LYS A 2 2.568 -3.273 -3.957 1.00 0.00 C ATOM 20 CG LYS A 2 2.049 -4.680 -3.563 1.00 0.00 C ATOM 21 CD LYS A 2 3.226 -5.671 -3.341 1.00 0.00 C ATOM 22 CE LYS A 2 2.715 -6.887 -2.554 1.00 0.00 C ATOM 23 NZ LYS A 2 2.192 -6.430 -1.216 1.00 0.00 N ATOM 0 H LYS A 2 2.878 -0.671 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 2 3.554 -3.377 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.721 -2.605 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.105 -3.336 -4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.453 -4.609 -2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.392 -5.061 -4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.637 -5.988 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.033 -5.181 -2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.926 -7.391 -3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.519 -7.609 -2.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.555 -7.056 -0.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.507 -5.456 -1.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.153 -6.463 -1.220 1.00 0.00 H new ATOM 37 N LEU A 3 5.857 -2.925 -2.707 1.00 0.00 N ATOM 38 CA LEU A 3 7.272 -2.777 -3.132 1.00 0.00 C ATOM 39 C LEU A 3 7.531 -3.707 -4.319 1.00 0.00 C ATOM 40 O LEU A 3 6.746 -4.604 -4.581 1.00 0.00 O ATOM 41 CB LEU A 3 8.143 -3.121 -1.890 1.00 0.00 C ATOM 42 CG LEU A 3 9.673 -2.866 -2.083 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.253 -2.568 -0.722 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.385 -4.103 -2.576 1.00 0.00 C ATOM 0 H LEU A 3 5.720 -3.413 -1.822 1.00 0.00 H new ATOM 0 HA LEU A 3 7.515 -1.769 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.793 -2.532 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.991 -4.170 -1.634 1.00 0.00 H new ATOM 0 HG LEU A 3 9.800 -2.057 -2.803 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.323 -2.384 -0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.768 -1.686 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.087 -3.419 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.446 -3.887 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.259 -4.908 -1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.964 -4.408 -3.534 1.00 0.00 H new ATOM 56 N ILE A 4 8.612 -3.432 -4.997 1.00 0.00 N ATOM 57 CA ILE A 4 8.983 -4.274 -6.161 1.00 0.00 C ATOM 58 C ILE A 4 10.479 -4.553 -6.106 1.00 0.00 C ATOM 59 O ILE A 4 10.890 -5.670 -6.364 1.00 0.00 O ATOM 60 CB ILE A 4 8.596 -3.585 -7.480 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.391 -2.283 -7.804 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.095 -3.420 -7.542 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.681 -1.523 -8.899 1.00 0.00 C ATOM 0 H ILE A 4 9.250 -2.663 -4.793 1.00 0.00 H new ATOM 0 HA ILE A 4 8.438 -5.217 -6.119 1.00 0.00 H new ATOM 0 HB ILE A 4 8.904 -4.245 -8.291 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.475 -1.663 -6.911 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.405 -2.531 -8.117 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.821 -2.932 -8.477 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.619 -4.399 -7.491 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.761 -2.810 -6.703 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.235 -0.612 -9.128 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.620 -2.144 -9.792 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.675 -1.263 -8.568 1.00 0.00 H new ATOM 75 N GLY A 5 11.249 -3.542 -5.773 1.00 0.00 N ATOM 76 CA GLY A 5 12.723 -3.714 -5.682 1.00 0.00 C ATOM 77 C GLY A 5 13.372 -2.462 -5.082 1.00 0.00 C ATOM 78 O GLY A 5 12.721 -1.619 -4.482 1.00 0.00 O ATOM 0 H GLY A 5 10.911 -2.603 -5.561 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.957 -4.583 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.135 -3.905 -6.673 1.00 0.00 H new ATOM 82 N SER A 6 14.662 -2.375 -5.281 1.00 0.00 N ATOM 83 CA SER A 6 15.441 -1.236 -4.763 1.00 0.00 C ATOM 84 C SER A 6 15.547 -0.160 -5.839 1.00 0.00 C ATOM 85 O SER A 6 15.328 -0.415 -7.006 1.00 0.00 O ATOM 86 CB SER A 6 16.826 -1.731 -4.397 1.00 0.00 C ATOM 87 OG SER A 6 16.723 -2.194 -3.061 1.00 0.00 O ATOM 0 H SER A 6 15.210 -3.066 -5.793 1.00 0.00 H new ATOM 0 HA SER A 6 14.952 -0.812 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.146 -2.530 -5.065 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.563 -0.932 -4.480 1.00 0.00 H new ATOM 0 HG SER A 6 16.624 -3.169 -3.059 1.00 0.00 H new ATOM 93 N CYS A 7 15.909 1.017 -5.416 1.00 0.00 N ATOM 94 CA CYS A 7 16.053 2.171 -6.346 1.00 0.00 C ATOM 95 C CYS A 7 17.483 2.692 -6.202 1.00 0.00 C ATOM 96 O CYS A 7 17.709 3.859 -5.942 1.00 0.00 O ATOM 97 CB CYS A 7 15.021 3.284 -5.975 1.00 0.00 C ATOM 98 SG CYS A 7 15.179 4.835 -6.900 1.00 0.00 S ATOM 0 H CYS A 7 16.116 1.233 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 7 15.861 1.871 -7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.017 2.890 -6.130 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.117 3.504 -4.912 1.00 0.00 H new ATOM 103 N VAL A 8 18.412 1.785 -6.381 1.00 0.00 N ATOM 104 CA VAL A 8 19.858 2.125 -6.270 1.00 0.00 C ATOM 105 C VAL A 8 20.561 1.661 -7.547 1.00 0.00 C ATOM 106 O VAL A 8 20.535 0.484 -7.866 1.00 0.00 O ATOM 107 CB VAL A 8 20.438 1.404 -5.022 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.900 1.730 -4.819 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.656 1.786 -3.792 1.00 0.00 C ATOM 0 H VAL A 8 18.222 0.808 -6.603 1.00 0.00 H new ATOM 0 HA VAL A 8 20.007 3.199 -6.156 1.00 0.00 H new ATOM 0 HB VAL A 8 20.352 0.331 -5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.270 1.208 -3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.468 1.413 -5.694 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.017 2.805 -4.680 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.071 1.275 -2.923 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.717 2.864 -3.642 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.613 1.496 -3.919 1.00 0.00 H new ATOM 119 N TRP A 9 21.178 2.597 -8.219 1.00 0.00 N ATOM 120 CA TRP A 9 21.894 2.277 -9.477 1.00 0.00 C ATOM 121 C TRP A 9 23.225 1.624 -9.080 1.00 0.00 C ATOM 122 O TRP A 9 24.287 2.200 -9.216 1.00 0.00 O ATOM 123 CB TRP A 9 22.116 3.595 -10.272 1.00 0.00 C ATOM 124 CG TRP A 9 22.028 3.268 -11.769 1.00 0.00 C ATOM 125 CD1 TRP A 9 20.874 3.287 -12.490 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.046 2.902 -12.577 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.269 2.927 -13.694 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.556 2.673 -13.858 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.404 2.732 -12.321 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.413 2.277 -14.879 1.00 0.00 C ATOM 131 CZ3 TRP A 9 25.265 2.335 -13.339 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.770 2.107 -14.618 1.00 0.00 C ATOM 0 H TRP A 9 21.214 3.578 -7.942 1.00 0.00 H new ATOM 0 HA TRP A 9 21.331 1.595 -10.114 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.364 4.336 -9.999 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.089 4.025 -10.033 1.00 0.00 H new ATOM 0 HD1 TRP A 9 19.878 3.536 -12.156 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.609 2.848 -14.468 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.790 2.909 -11.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 23.027 2.102 -15.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 26.318 2.204 -13.136 1.00 0.00 H new ATOM 0 HH2 TRP A 9 25.438 1.798 -15.409 1.00 0.00 H new ATOM 143 N GLY A 10 23.106 0.417 -8.590 1.00 0.00 N ATOM 144 CA GLY A 10 24.298 -0.365 -8.155 1.00 0.00 C ATOM 145 C GLY A 10 24.004 -1.127 -6.871 1.00 0.00 C ATOM 146 O GLY A 10 24.666 -0.932 -5.868 1.00 0.00 O ATOM 0 H GLY A 10 22.216 -0.067 -8.472 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.587 -1.064 -8.940 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.142 0.306 -8.000 1.00 0.00 H new ATOM 150 N ALA A 11 23.012 -1.978 -6.946 1.00 0.00 N ATOM 151 CA ALA A 11 22.607 -2.797 -5.774 1.00 0.00 C ATOM 152 C ALA A 11 21.810 -4.009 -6.260 1.00 0.00 C ATOM 153 O ALA A 11 21.577 -4.170 -7.444 1.00 0.00 O ATOM 154 CB ALA A 11 21.744 -1.959 -4.863 1.00 0.00 C ATOM 0 H ALA A 11 22.459 -2.139 -7.788 1.00 0.00 H new ATOM 0 HA ALA A 11 23.491 -3.135 -5.233 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.442 -2.553 -4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.308 -1.089 -4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.857 -1.629 -5.404 1.00 0.00 H new ATOM 160 N VAL A 12 21.406 -4.807 -5.303 1.00 0.00 N ATOM 161 CA VAL A 12 20.620 -6.035 -5.598 1.00 0.00 C ATOM 162 C VAL A 12 19.174 -5.599 -5.841 1.00 0.00 C ATOM 163 O VAL A 12 18.820 -4.460 -5.597 1.00 0.00 O ATOM 164 CB VAL A 12 20.703 -7.008 -4.380 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.285 -8.418 -4.728 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.094 -7.041 -3.790 1.00 0.00 C ATOM 0 H VAL A 12 21.594 -4.652 -4.312 1.00 0.00 H new ATOM 0 HA VAL A 12 21.008 -6.555 -6.473 1.00 0.00 H new ATOM 0 HB VAL A 12 20.002 -6.614 -3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.363 -9.050 -3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.254 -8.415 -5.082 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.936 -8.808 -5.510 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.114 -7.729 -2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.803 -7.376 -4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.370 -6.042 -3.452 1.00 0.00 H new ATOM 176 N ASN A 13 18.386 -6.542 -6.302 1.00 0.00 N ATOM 177 CA ASN A 13 16.948 -6.290 -6.615 1.00 0.00 C ATOM 178 C ASN A 13 16.803 -4.920 -7.290 1.00 0.00 C ATOM 179 O ASN A 13 15.796 -4.242 -7.164 1.00 0.00 O ATOM 180 CB ASN A 13 16.077 -6.355 -5.297 1.00 0.00 C ATOM 181 CG ASN A 13 16.846 -5.926 -4.044 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.908 -4.777 -3.681 1.00 0.00 O ATOM 183 ND2 ASN A 13 17.466 -6.816 -3.332 1.00 0.00 N ATOM 0 H ASN A 13 18.691 -7.499 -6.478 1.00 0.00 H new ATOM 0 HA ASN A 13 16.589 -7.062 -7.296 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.202 -5.715 -5.415 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.712 -7.373 -5.161 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.982 -6.533 -2.499 1.00 0.00 H new ATOM 0 HD22 ASN A 13 17.438 -7.798 -3.606 1.00 0.00 H new ATOM 190 N TYR A 14 17.854 -4.575 -7.997 1.00 0.00 N ATOM 191 CA TYR A 14 17.889 -3.287 -8.720 1.00 0.00 C ATOM 192 C TYR A 14 16.646 -3.161 -9.609 1.00 0.00 C ATOM 193 O TYR A 14 16.276 -4.101 -10.291 1.00 0.00 O ATOM 194 CB TYR A 14 19.198 -3.271 -9.538 1.00 0.00 C ATOM 195 CG TYR A 14 19.237 -2.084 -10.506 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.073 -0.792 -10.053 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.447 -2.302 -11.855 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.117 0.265 -10.933 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.490 -1.244 -12.732 1.00 0.00 C ATOM 200 CZ TYR A 14 19.325 0.043 -12.274 1.00 0.00 C ATOM 201 OH TYR A 14 19.366 1.100 -13.150 1.00 0.00 O ATOM 0 H TYR A 14 18.693 -5.146 -8.098 1.00 0.00 H new ATOM 0 HA TYR A 14 17.874 -2.434 -8.041 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.051 -3.219 -8.862 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.291 -4.202 -10.097 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.909 -0.609 -9.001 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.578 -3.309 -12.222 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.988 1.273 -10.569 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.654 -1.424 -13.784 1.00 0.00 H new ATOM 0 HH TYR A 14 20.191 1.610 -13.009 1.00 0.00 H new ATOM 211 N THR A 15 16.049 -1.999 -9.564 1.00 0.00 N ATOM 212 CA THR A 15 14.846 -1.766 -10.382 1.00 0.00 C ATOM 213 C THR A 15 15.248 -1.164 -11.731 1.00 0.00 C ATOM 214 O THR A 15 15.221 -1.858 -12.726 1.00 0.00 O ATOM 215 CB THR A 15 13.954 -0.858 -9.536 1.00 0.00 C ATOM 216 OG1 THR A 15 13.569 -1.633 -8.407 1.00 0.00 O ATOM 217 CG2 THR A 15 12.633 -0.525 -10.175 1.00 0.00 C ATOM 0 H THR A 15 16.350 -1.209 -8.994 1.00 0.00 H new ATOM 0 HA THR A 15 14.302 -2.677 -10.632 1.00 0.00 H new ATOM 0 HB THR A 15 14.517 0.057 -9.352 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.021 -1.293 -7.607 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.061 0.123 -9.511 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.806 -0.013 -11.121 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.075 -1.443 -10.356 1.00 0.00 H new ATOM 225 N SER A 16 15.610 0.095 -11.749 1.00 0.00 N ATOM 226 CA SER A 16 16.022 0.782 -13.016 1.00 0.00 C ATOM 227 C SER A 16 14.784 1.398 -13.654 1.00 0.00 C ATOM 228 O SER A 16 14.842 2.473 -14.219 1.00 0.00 O ATOM 229 CB SER A 16 16.630 -0.180 -14.089 1.00 0.00 C ATOM 230 OG SER A 16 17.402 0.681 -14.923 1.00 0.00 O ATOM 0 H SER A 16 15.638 0.690 -10.921 1.00 0.00 H new ATOM 0 HA SER A 16 16.783 1.510 -12.733 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.248 -0.951 -13.630 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.851 -0.691 -14.655 1.00 0.00 H new ATOM 0 HG SER A 16 18.207 0.967 -14.442 1.00 0.00 H new ATOM 236 N ASP A 17 13.704 0.679 -13.578 1.00 0.00 N ATOM 237 CA ASP A 17 12.418 1.135 -14.143 1.00 0.00 C ATOM 238 C ASP A 17 11.288 0.843 -13.177 1.00 0.00 C ATOM 239 O ASP A 17 10.514 -0.061 -13.384 1.00 0.00 O ATOM 240 CB ASP A 17 12.230 0.421 -15.482 1.00 0.00 C ATOM 241 CG ASP A 17 12.501 -1.084 -15.389 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.681 -1.365 -15.519 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.557 -1.835 -15.200 1.00 0.00 O ATOM 0 H ASP A 17 13.663 -0.237 -13.131 1.00 0.00 H new ATOM 0 HA ASP A 17 12.416 2.213 -14.304 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.212 0.582 -15.836 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.898 0.862 -16.222 1.00 0.00 H new ATOM 248 N CYS A 18 11.231 1.621 -12.126 1.00 0.00 N ATOM 249 CA CYS A 18 10.158 1.424 -11.109 1.00 0.00 C ATOM 250 C CYS A 18 8.836 1.200 -11.854 1.00 0.00 C ATOM 251 O CYS A 18 8.203 0.174 -11.690 1.00 0.00 O ATOM 252 CB CYS A 18 10.223 2.678 -10.188 1.00 0.00 C ATOM 253 SG CYS A 18 9.476 2.596 -8.540 1.00 0.00 S ATOM 0 H CYS A 18 11.881 2.382 -11.930 1.00 0.00 H new ATOM 0 HA CYS A 18 10.270 0.547 -10.471 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.274 2.939 -10.061 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.752 3.503 -10.722 1.00 0.00 H new ATOM 258 N ASN A 19 8.462 2.151 -12.670 1.00 0.00 N ATOM 259 CA ASN A 19 7.200 2.021 -13.446 1.00 0.00 C ATOM 260 C ASN A 19 7.214 0.698 -14.215 1.00 0.00 C ATOM 261 O ASN A 19 6.193 0.065 -14.371 1.00 0.00 O ATOM 262 CB ASN A 19 7.066 3.137 -14.455 1.00 0.00 C ATOM 263 CG ASN A 19 5.590 3.177 -14.858 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.053 2.174 -15.474 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.884 4.128 -14.616 1.00 0.00 N flip ATOM 0 H ASN A 19 8.981 3.014 -12.831 1.00 0.00 H new ATOM 0 HA ASN A 19 6.367 2.062 -12.744 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.378 4.089 -14.025 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.701 2.955 -15.322 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.269 4.939 -14.132 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.903 4.119 -14.896 1.00 0.00 H new ATOM 272 N GLY A 20 8.375 0.332 -14.675 1.00 0.00 N ATOM 273 CA GLY A 20 8.534 -0.935 -15.447 1.00 0.00 C ATOM 274 C GLY A 20 8.278 -2.120 -14.528 1.00 0.00 C ATOM 275 O GLY A 20 7.279 -2.799 -14.657 1.00 0.00 O ATOM 0 H GLY A 20 9.236 0.864 -14.548 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.838 -0.953 -16.285 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.539 -0.995 -15.866 1.00 0.00 H new ATOM 279 N GLU A 21 9.177 -2.346 -13.619 1.00 0.00 N ATOM 280 CA GLU A 21 9.058 -3.462 -12.639 1.00 0.00 C ATOM 281 C GLU A 21 7.647 -3.506 -12.059 1.00 0.00 C ATOM 282 O GLU A 21 7.104 -4.544 -11.750 1.00 0.00 O ATOM 283 CB GLU A 21 10.072 -3.206 -11.568 1.00 0.00 C ATOM 284 CG GLU A 21 9.969 -4.267 -10.434 1.00 0.00 C ATOM 285 CD GLU A 21 10.145 -5.728 -10.850 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.565 -5.977 -11.965 1.00 0.00 O ATOM 287 OE2 GLU A 21 9.831 -6.539 -9.988 1.00 0.00 O ATOM 0 H GLU A 21 10.021 -1.784 -13.509 1.00 0.00 H new ATOM 0 HA GLU A 21 9.239 -4.427 -13.113 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.073 -3.225 -11.999 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.923 -2.209 -11.152 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.720 -4.034 -9.679 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.995 -4.163 -9.957 1.00 0.00 H new ATOM 294 N CYS A 22 7.089 -2.342 -11.919 1.00 0.00 N ATOM 295 CA CYS A 22 5.717 -2.189 -11.372 1.00 0.00 C ATOM 296 C CYS A 22 4.720 -2.646 -12.423 1.00 0.00 C ATOM 297 O CYS A 22 3.772 -3.338 -12.104 1.00 0.00 O ATOM 298 CB CYS A 22 5.429 -0.722 -11.026 1.00 0.00 C ATOM 299 SG CYS A 22 5.902 -0.104 -9.389 1.00 0.00 S ATOM 0 H CYS A 22 7.541 -1.462 -12.169 1.00 0.00 H new ATOM 0 HA CYS A 22 5.630 -2.788 -10.466 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.930 -0.103 -11.770 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.358 -0.559 -11.144 1.00 0.00 H new ATOM 304 N LEU A 23 4.956 -2.241 -13.645 1.00 0.00 N ATOM 305 CA LEU A 23 4.077 -2.610 -14.775 1.00 0.00 C ATOM 306 C LEU A 23 4.149 -4.119 -14.963 1.00 0.00 C ATOM 307 O LEU A 23 3.189 -4.737 -15.388 1.00 0.00 O ATOM 308 CB LEU A 23 4.568 -1.919 -16.046 1.00 0.00 C ATOM 309 CG LEU A 23 3.925 -0.539 -16.294 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.633 0.097 -17.469 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.465 -0.693 -16.651 1.00 0.00 C ATOM 0 H LEU A 23 5.748 -1.653 -13.905 1.00 0.00 H new ATOM 0 HA LEU A 23 3.051 -2.302 -14.572 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.650 -1.800 -15.989 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.363 -2.564 -16.901 1.00 0.00 H new ATOM 0 HG LEU A 23 4.011 0.069 -15.394 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.199 1.077 -17.669 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.692 0.210 -17.238 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.519 -0.536 -18.349 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.027 0.290 -16.823 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.373 -1.294 -17.556 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.940 -1.186 -15.833 1.00 0.00 H new ATOM 323 N LEU A 24 5.302 -4.652 -14.637 1.00 0.00 N ATOM 324 CA LEU A 24 5.551 -6.111 -14.758 1.00 0.00 C ATOM 325 C LEU A 24 4.627 -6.861 -13.792 1.00 0.00 C ATOM 326 O LEU A 24 4.248 -7.992 -14.021 1.00 0.00 O ATOM 327 CB LEU A 24 7.041 -6.311 -14.441 1.00 0.00 C ATOM 328 CG LEU A 24 7.883 -6.663 -15.702 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.341 -6.679 -15.309 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.508 -8.017 -16.257 1.00 0.00 C ATOM 0 H LEU A 24 6.096 -4.118 -14.284 1.00 0.00 H new ATOM 0 HA LEU A 24 5.335 -6.504 -15.752 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.437 -5.402 -13.987 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.148 -7.107 -13.704 1.00 0.00 H new ATOM 0 HG LEU A 24 7.690 -5.917 -16.473 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.950 -6.924 -16.179 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.627 -5.697 -14.931 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.500 -7.427 -14.533 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.115 -8.231 -17.137 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.684 -8.782 -15.500 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.454 -8.017 -16.535 1.00 0.00 H new ATOM 342 N ARG A 25 4.327 -6.198 -12.717 1.00 0.00 N ATOM 343 CA ARG A 25 3.425 -6.758 -11.668 1.00 0.00 C ATOM 344 C ARG A 25 2.002 -6.224 -11.821 1.00 0.00 C ATOM 345 O ARG A 25 1.156 -6.467 -10.977 1.00 0.00 O ATOM 346 CB ARG A 25 3.978 -6.388 -10.262 1.00 0.00 C ATOM 347 CG ARG A 25 4.943 -7.421 -9.773 1.00 0.00 C ATOM 348 CD ARG A 25 6.224 -7.127 -10.468 1.00 0.00 C ATOM 349 NE ARG A 25 7.329 -7.384 -9.537 1.00 0.00 N ATOM 350 CZ ARG A 25 7.393 -8.375 -8.703 1.00 0.00 C ATOM 351 NH1 ARG A 25 6.952 -9.515 -9.120 1.00 0.00 N ATOM 352 NH2 ARG A 25 7.887 -8.174 -7.522 1.00 0.00 N ATOM 0 H ARG A 25 4.678 -5.263 -12.512 1.00 0.00 H new ATOM 0 HA ARG A 25 3.393 -7.842 -11.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.471 -5.417 -10.306 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.152 -6.294 -9.556 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.062 -7.366 -8.691 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.592 -8.427 -10.005 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.325 -7.750 -11.356 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.244 -6.090 -10.802 1.00 0.00 H new ATOM 0 HE ARG A 25 8.111 -6.729 -9.547 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.577 -9.602 -10.065 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.979 -10.328 -8.505 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.219 -7.246 -7.259 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.944 -8.944 -6.855 1.00 0.00 H new ATOM 366 N GLY A 26 1.781 -5.519 -12.903 1.00 0.00 N ATOM 367 CA GLY A 26 0.436 -4.940 -13.179 1.00 0.00 C ATOM 368 C GLY A 26 0.092 -3.863 -12.159 1.00 0.00 C ATOM 369 O GLY A 26 -1.061 -3.505 -11.990 1.00 0.00 O ATOM 0 H GLY A 26 2.486 -5.320 -13.613 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.417 -4.516 -14.183 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.317 -5.728 -13.151 1.00 0.00 H new ATOM 373 N TYR A 27 1.116 -3.363 -11.520 1.00 0.00 N ATOM 374 CA TYR A 27 0.923 -2.310 -10.498 1.00 0.00 C ATOM 375 C TYR A 27 0.854 -0.941 -11.178 1.00 0.00 C ATOM 376 O TYR A 27 1.096 -0.810 -12.366 1.00 0.00 O ATOM 377 CB TYR A 27 2.102 -2.392 -9.498 1.00 0.00 C ATOM 378 CG TYR A 27 2.033 -3.644 -8.584 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.967 -4.531 -8.571 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.078 -3.890 -7.721 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.959 -5.616 -7.719 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.072 -4.969 -6.873 1.00 0.00 C ATOM 383 CZ TYR A 27 2.016 -5.844 -6.856 1.00 0.00 C ATOM 384 OH TYR A 27 2.035 -6.903 -5.968 1.00 0.00 O ATOM 0 H TYR A 27 2.085 -3.646 -11.668 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.013 -2.454 -9.958 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.041 -2.404 -10.051 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.109 -1.496 -8.878 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.132 -4.370 -9.237 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.923 -3.217 -7.711 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.119 -6.295 -7.726 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.909 -5.131 -6.211 1.00 0.00 H new ATOM 0 HH TYR A 27 2.884 -7.385 -6.052 1.00 0.00 H new ATOM 394 N LYS A 28 0.520 0.035 -10.373 1.00 0.00 N ATOM 395 CA LYS A 28 0.406 1.411 -10.900 1.00 0.00 C ATOM 396 C LYS A 28 1.781 2.056 -10.892 1.00 0.00 C ATOM 397 O LYS A 28 2.605 1.740 -10.052 1.00 0.00 O ATOM 398 CB LYS A 28 -0.559 2.235 -10.017 1.00 0.00 C ATOM 399 CG LYS A 28 -1.945 1.528 -9.870 1.00 0.00 C ATOM 400 CD LYS A 28 -2.049 0.680 -8.561 1.00 0.00 C ATOM 401 CE LYS A 28 -3.217 1.241 -7.691 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.480 0.364 -6.504 1.00 0.00 N ATOM 0 H LYS A 28 0.323 -0.069 -9.378 1.00 0.00 H new ATOM 0 HA LYS A 28 0.015 1.382 -11.917 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.117 2.381 -9.031 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.698 3.224 -10.453 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.735 2.279 -9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.113 0.882 -10.732 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.228 -0.368 -8.803 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.111 0.724 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.972 2.248 -7.355 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.120 1.318 -8.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.440 -0.030 -6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.788 -0.412 -6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.395 0.925 -5.632 1.00 0.00 H new ATOM 416 N GLY A 29 1.958 2.938 -11.843 1.00 0.00 N ATOM 417 CA GLY A 29 3.232 3.686 -12.006 1.00 0.00 C ATOM 418 C GLY A 29 3.915 3.888 -10.658 1.00 0.00 C ATOM 419 O GLY A 29 3.536 4.775 -9.920 1.00 0.00 O ATOM 0 H GLY A 29 1.245 3.174 -12.533 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.896 3.141 -12.678 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.035 4.653 -12.468 1.00 0.00 H new ATOM 423 N GLY A 30 4.885 3.051 -10.388 1.00 0.00 N ATOM 424 CA GLY A 30 5.621 3.156 -9.106 1.00 0.00 C ATOM 425 C GLY A 30 6.584 4.330 -9.142 1.00 0.00 C ATOM 426 O GLY A 30 6.617 5.104 -10.082 1.00 0.00 O ATOM 0 H GLY A 30 5.194 2.300 -11.006 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.916 3.281 -8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.170 2.233 -8.918 1.00 0.00 H new ATOM 430 N HIS A 31 7.342 4.416 -8.089 1.00 0.00 N ATOM 431 CA HIS A 31 8.342 5.512 -7.954 1.00 0.00 C ATOM 432 C HIS A 31 9.348 5.174 -6.862 1.00 0.00 C ATOM 433 O HIS A 31 9.200 4.195 -6.147 1.00 0.00 O ATOM 434 CB HIS A 31 7.620 6.827 -7.583 1.00 0.00 C ATOM 435 CG HIS A 31 6.833 6.645 -6.259 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.535 6.528 -6.190 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.269 6.563 -4.927 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.138 6.385 -4.964 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.191 6.407 -4.208 1.00 0.00 N ATOM 0 H HIS A 31 7.312 3.765 -7.304 1.00 0.00 H new ATOM 0 HA HIS A 31 8.865 5.629 -8.903 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.346 7.633 -7.476 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.939 7.116 -8.384 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.287 6.618 -4.571 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.117 6.269 -4.633 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.179 6.315 -3.192 1.00 0.00 H new ATOM 448 N CYS A 32 10.335 6.025 -6.746 1.00 0.00 N ATOM 449 CA CYS A 32 11.368 5.793 -5.709 1.00 0.00 C ATOM 450 C CYS A 32 10.926 6.511 -4.447 1.00 0.00 C ATOM 451 O CYS A 32 10.186 7.475 -4.543 1.00 0.00 O ATOM 452 CB CYS A 32 12.684 6.322 -6.243 1.00 0.00 C ATOM 453 SG CYS A 32 13.362 5.350 -7.609 1.00 0.00 S ATOM 0 H CYS A 32 10.465 6.859 -7.319 1.00 0.00 H new ATOM 0 HA CYS A 32 11.497 4.737 -5.471 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.543 7.350 -6.576 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.411 6.347 -5.431 1.00 0.00 H new ATOM 458 N GLY A 33 11.372 5.987 -3.328 1.00 0.00 N ATOM 459 CA GLY A 33 11.036 6.572 -1.997 1.00 0.00 C ATOM 460 C GLY A 33 10.573 8.021 -2.121 1.00 0.00 C ATOM 461 O GLY A 33 9.397 8.280 -2.316 1.00 0.00 O ATOM 0 H GLY A 33 11.968 5.160 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.253 5.978 -1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.909 6.523 -1.346 1.00 0.00 H new ATOM 520 N VAL A 38 16.493 4.696 -2.662 1.00 0.00 N ATOM 521 CA VAL A 38 17.033 3.443 -2.062 1.00 0.00 C ATOM 522 C VAL A 38 16.077 2.296 -2.338 1.00 0.00 C ATOM 523 O VAL A 38 16.501 1.239 -2.766 1.00 0.00 O ATOM 524 CB VAL A 38 17.238 3.558 -0.492 1.00 0.00 C ATOM 525 CG1 VAL A 38 18.390 4.484 -0.186 1.00 0.00 C ATOM 526 CG2 VAL A 38 16.007 3.940 0.303 1.00 0.00 C ATOM 0 HA VAL A 38 18.007 3.265 -2.519 1.00 0.00 H new ATOM 0 HB VAL A 38 17.466 2.546 -0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.522 4.556 0.894 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.301 4.093 -0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.180 5.473 -0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 38 16.259 3.990 1.362 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.646 4.913 -0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 38 15.229 3.192 0.150 1.00 0.00 H new ATOM 536 N ASN A 39 14.813 2.533 -2.077 1.00 0.00 N ATOM 537 CA ASN A 39 13.768 1.502 -2.304 1.00 0.00 C ATOM 538 C ASN A 39 12.670 2.068 -3.188 1.00 0.00 C ATOM 539 O ASN A 39 12.230 3.190 -2.979 1.00 0.00 O ATOM 540 CB ASN A 39 13.084 1.068 -1.000 1.00 0.00 C ATOM 541 CG ASN A 39 14.053 0.320 -0.095 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.074 0.842 0.293 1.00 0.00 O ATOM 543 ND2 ASN A 39 13.777 -0.897 0.273 1.00 0.00 N ATOM 0 H ASN A 39 14.462 3.417 -1.709 1.00 0.00 H new ATOM 0 HA ASN A 39 14.273 0.651 -2.760 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.698 1.944 -0.479 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.230 0.431 -1.229 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.419 -1.403 0.883 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.919 -1.345 -0.049 1.00 0.00 H new ATOM 550 N CYS A 40 12.248 1.273 -4.137 1.00 0.00 N ATOM 551 CA CYS A 40 11.178 1.708 -5.065 1.00 0.00 C ATOM 552 C CYS A 40 9.916 0.969 -4.656 1.00 0.00 C ATOM 553 O CYS A 40 9.947 -0.205 -4.318 1.00 0.00 O ATOM 554 CB CYS A 40 11.525 1.330 -6.522 1.00 0.00 C ATOM 555 SG CYS A 40 10.156 0.924 -7.636 1.00 0.00 S ATOM 0 H CYS A 40 12.607 0.333 -4.305 1.00 0.00 H new ATOM 0 HA CYS A 40 11.056 2.790 -5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.079 2.160 -6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.200 0.475 -6.495 1.00 0.00 H new ATOM 560 N TRP A 41 8.833 1.693 -4.717 1.00 0.00 N ATOM 561 CA TRP A 41 7.516 1.109 -4.349 1.00 0.00 C ATOM 562 C TRP A 41 6.541 1.414 -5.473 1.00 0.00 C ATOM 563 O TRP A 41 6.795 2.295 -6.284 1.00 0.00 O ATOM 564 CB TRP A 41 6.948 1.715 -3.063 1.00 0.00 C ATOM 565 CG TRP A 41 7.769 1.299 -1.836 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.015 1.742 -1.532 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.359 0.443 -0.876 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.285 1.123 -0.397 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.351 0.314 0.090 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.166 -0.268 -0.752 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.146 -0.526 1.185 1.00 0.00 C ATOM 572 CZ3 TRP A 41 5.961 -1.107 0.341 1.00 0.00 C ATOM 573 CH2 TRP A 41 6.951 -1.236 1.309 1.00 0.00 C ATOM 0 H TRP A 41 8.805 2.670 -5.008 1.00 0.00 H new ATOM 0 HA TRP A 41 7.654 0.040 -4.190 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.939 2.802 -3.145 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.914 1.396 -2.935 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.635 2.433 -2.084 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.173 1.260 0.085 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.399 -0.168 -1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.914 -0.627 1.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.036 -1.656 0.436 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.795 -1.886 2.157 1.00 0.00 H new ATOM 584 N CYS A 42 5.448 0.685 -5.487 1.00 0.00 N ATOM 585 CA CYS A 42 4.468 0.957 -6.555 1.00 0.00 C ATOM 586 C CYS A 42 3.425 1.908 -6.014 1.00 0.00 C ATOM 587 O CYS A 42 3.400 2.214 -4.831 1.00 0.00 O ATOM 588 CB CYS A 42 3.852 -0.342 -7.057 1.00 0.00 C ATOM 589 SG CYS A 42 5.051 -1.310 -8.004 1.00 0.00 S ATOM 0 H CYS A 42 5.209 -0.056 -4.828 1.00 0.00 H new ATOM 0 HA CYS A 42 4.957 1.422 -7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.494 -0.929 -6.211 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.986 -0.120 -7.681 1.00 0.00 H new ATOM 594 N GLU A 43 2.581 2.360 -6.904 1.00 0.00 N ATOM 595 CA GLU A 43 1.544 3.309 -6.456 1.00 0.00 C ATOM 596 C GLU A 43 0.211 2.644 -6.269 1.00 0.00 C ATOM 597 O GLU A 43 -0.801 2.937 -6.876 1.00 0.00 O ATOM 598 CB GLU A 43 1.516 4.495 -7.462 1.00 0.00 C ATOM 599 CG GLU A 43 2.825 5.319 -7.138 1.00 0.00 C ATOM 600 CD GLU A 43 2.731 6.802 -7.536 1.00 0.00 C ATOM 601 OE1 GLU A 43 2.181 7.088 -8.582 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.249 7.566 -6.733 1.00 0.00 O ATOM 0 H GLU A 43 2.570 2.116 -7.894 1.00 0.00 H new ATOM 0 HA GLU A 43 1.787 3.697 -5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.515 4.141 -8.493 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.621 5.104 -7.333 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.033 5.250 -6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.669 4.864 -7.657 1.00 0.00 H new ATOM 609 N THR A 44 0.307 1.721 -5.352 1.00 0.00 N ATOM 610 CA THR A 44 -0.867 0.923 -4.977 1.00 0.00 C ATOM 611 C THR A 44 -1.663 1.599 -3.851 1.00 0.00 C ATOM 612 O THR A 44 -2.820 1.821 -4.166 1.00 0.00 O ATOM 613 CB THR A 44 -0.333 -0.457 -4.576 1.00 0.00 C ATOM 614 OG1 THR A 44 0.663 -0.143 -3.609 1.00 0.00 O ATOM 615 CG2 THR A 44 0.433 -1.030 -5.742 1.00 0.00 C ATOM 616 OXT THR A 44 -1.084 1.819 -2.799 1.00 0.00 O ATOM 0 H THR A 44 1.164 1.492 -4.848 1.00 0.00 H new ATOM 0 HA THR A 44 -1.571 0.830 -5.804 1.00 0.00 H new ATOM 0 HB THR A 44 -1.121 -1.136 -4.250 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.381 0.640 -3.091 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.821 -2.013 -5.475 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.230 -1.123 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.262 -0.369 -5.993 1.00 0.00 H new