USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 6 THR OG1 : rot 15:sc= 0.75 USER MOD Single : A 10 HIS : no HD1:sc=-0.00288 X(o=-0.0029,f=-0.05) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.01 K(o=-1,f=-2.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0807 X(o=-0.081,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.423 1.398 -7.826 1.00 0.00 N ATOM 2 CA THR A 6 -9.581 0.174 -7.848 1.00 0.00 C ATOM 3 C THR A 6 -8.155 0.478 -7.402 1.00 0.00 C ATOM 4 O THR A 6 -7.262 0.664 -8.229 1.00 0.00 O ATOM 5 CB THR A 6 -9.579 -0.392 -9.269 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.773 -0.044 -9.949 1.00 0.00 O ATOM 7 CG2 THR A 6 -9.448 -1.899 -9.314 1.00 0.00 C ATOM 0 HA THR A 6 -9.995 -0.556 -7.153 1.00 0.00 H new ATOM 0 HB THR A 6 -8.706 0.046 -9.753 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.233 0.668 -9.458 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.453 -2.234 -10.351 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.512 -2.197 -8.841 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.284 -2.353 -8.782 1.00 0.00 H new ATOM 15 N CYS A 7 -7.948 0.529 -6.090 1.00 0.00 N ATOM 16 CA CYS A 7 -6.629 0.812 -5.535 1.00 0.00 C ATOM 17 C CYS A 7 -6.554 0.406 -4.071 1.00 0.00 C ATOM 18 O CYS A 7 -7.456 0.692 -3.283 1.00 0.00 O ATOM 19 CB CYS A 7 -6.294 2.297 -5.689 1.00 0.00 C ATOM 20 SG CYS A 7 -5.151 2.663 -7.060 1.00 0.00 S ATOM 0 H CYS A 7 -8.676 0.378 -5.392 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.897 0.225 -6.089 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.219 2.853 -5.843 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.856 2.658 -4.759 1.00 0.00 H new ATOM 25 N ILE A 8 -5.469 -0.269 -3.723 1.00 0.00 N ATOM 26 CA ILE A 8 -5.249 -0.736 -2.371 1.00 0.00 C ATOM 27 C ILE A 8 -4.737 0.392 -1.474 1.00 0.00 C ATOM 28 O ILE A 8 -4.322 1.444 -1.959 1.00 0.00 O ATOM 29 CB ILE A 8 -4.251 -1.916 -2.382 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.854 -3.127 -1.679 1.00 0.00 C ATOM 31 CG2 ILE A 8 -2.916 -1.530 -1.759 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.933 -4.353 -2.561 1.00 0.00 C ATOM 0 H ILE A 8 -4.719 -0.506 -4.373 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.201 -1.077 -1.963 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.056 -2.180 -3.421 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.258 -3.360 -0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.855 -2.874 -1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.241 -2.386 -1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.478 -0.705 -2.320 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.072 -1.223 -0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.371 -5.178 -1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.553 -4.136 -3.431 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.931 -4.630 -2.890 1.00 0.00 H new ATOM 44 N GLY A 9 -4.771 0.162 -0.165 1.00 0.00 N ATOM 45 CA GLY A 9 -4.310 1.164 0.777 1.00 0.00 C ATOM 46 C GLY A 9 -2.988 0.793 1.420 1.00 0.00 C ATOM 47 O GLY A 9 -1.928 1.229 0.970 1.00 0.00 O ATOM 0 H GLY A 9 -5.110 -0.701 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.205 2.120 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.062 1.301 1.554 1.00 0.00 H new ATOM 51 N HIS A 10 -3.050 -0.012 2.475 1.00 0.00 N ATOM 52 CA HIS A 10 -1.848 -0.440 3.182 1.00 0.00 C ATOM 53 C HIS A 10 -2.090 -1.749 3.926 1.00 0.00 C ATOM 54 O HIS A 10 -3.095 -1.903 4.620 1.00 0.00 O ATOM 55 CB HIS A 10 -1.398 0.644 4.164 1.00 0.00 C ATOM 56 CG HIS A 10 -2.484 1.100 5.088 1.00 0.00 C ATOM 57 ND1 HIS A 10 -3.349 2.129 4.782 1.00 0.00 N ATOM 58 CD2 HIS A 10 -2.845 0.660 6.317 1.00 0.00 C ATOM 59 CE1 HIS A 10 -4.194 2.303 5.783 1.00 0.00 C ATOM 60 NE2 HIS A 10 -3.910 1.424 6.726 1.00 0.00 N ATOM 0 H HIS A 10 -3.920 -0.381 2.860 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.061 -0.604 2.445 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.564 0.265 4.755 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.026 1.501 3.602 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.382 -0.142 6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.983 3.039 5.823 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.402 1.328 7.614 1.00 0.00 H new ATOM 69 N TYR A 11 -1.161 -2.689 3.777 1.00 0.00 N ATOM 70 CA TYR A 11 -1.273 -3.985 4.435 1.00 0.00 C ATOM 71 C TYR A 11 -2.545 -4.706 4.004 1.00 0.00 C ATOM 72 O TYR A 11 -3.455 -4.919 4.807 1.00 0.00 O ATOM 73 CB TYR A 11 -1.253 -3.812 5.954 1.00 0.00 C ATOM 74 CG TYR A 11 0.118 -3.496 6.506 1.00 0.00 C ATOM 75 CD1 TYR A 11 0.582 -2.188 6.558 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.950 -4.507 6.971 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.836 -1.896 7.059 1.00 0.00 C ATOM 78 CE2 TYR A 11 2.205 -4.223 7.474 1.00 0.00 C ATOM 79 CZ TYR A 11 2.644 -2.916 7.515 1.00 0.00 C ATOM 80 OH TYR A 11 3.893 -2.629 8.015 1.00 0.00 O ATOM 0 H TYR A 11 -0.323 -2.577 3.206 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.418 -4.592 4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.940 -3.012 6.230 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.622 -4.725 6.421 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.048 -1.386 6.201 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.610 -5.532 6.939 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.182 -0.873 7.093 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.839 -5.020 7.833 1.00 0.00 H new ATOM 0 HH TYR A 11 4.332 -3.459 8.294 1.00 0.00 H new ATOM 90 N GLN A 12 -2.602 -5.081 2.731 1.00 0.00 N ATOM 91 CA GLN A 12 -3.765 -5.780 2.192 1.00 0.00 C ATOM 92 C GLN A 12 -3.383 -7.170 1.696 1.00 0.00 C ATOM 93 O GLN A 12 -2.309 -7.364 1.131 1.00 0.00 O ATOM 94 CB GLN A 12 -4.389 -4.972 1.053 1.00 0.00 C ATOM 95 CG GLN A 12 -5.908 -4.999 1.048 1.00 0.00 C ATOM 96 CD GLN A 12 -6.466 -6.370 0.719 1.00 0.00 C ATOM 97 OE1 GLN A 12 -6.133 -6.957 -0.311 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.319 -6.888 1.594 1.00 0.00 N ATOM 0 H GLN A 12 -1.858 -4.914 2.053 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.496 -5.889 2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.053 -3.938 1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.024 -5.359 0.102 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.276 -4.686 2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.278 -4.276 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.567 -6.366 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.727 -7.808 1.426 1.00 0.00 H new ATOM 107 N LYS A 13 -4.270 -8.136 1.912 1.00 0.00 N ATOM 108 CA LYS A 13 -4.020 -9.509 1.487 1.00 0.00 C ATOM 109 C LYS A 13 -4.305 -9.684 -0.001 1.00 0.00 C ATOM 110 O LYS A 13 -5.414 -9.420 -0.467 1.00 0.00 O ATOM 111 CB LYS A 13 -4.881 -10.479 2.299 1.00 0.00 C ATOM 112 CG LYS A 13 -4.825 -10.234 3.798 1.00 0.00 C ATOM 113 CD LYS A 13 -4.848 -11.539 4.580 1.00 0.00 C ATOM 114 CE LYS A 13 -5.879 -11.504 5.696 1.00 0.00 C ATOM 115 NZ LYS A 13 -7.191 -12.058 5.258 1.00 0.00 N ATOM 0 H LYS A 13 -5.166 -7.994 2.378 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.967 -9.729 1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.916 -10.400 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.556 -11.499 2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.920 -9.678 4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.670 -9.615 4.098 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.070 -12.365 3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.861 -11.729 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.511 -12.074 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.013 -10.476 6.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.867 -12.016 6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.555 -11.498 4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.068 -13.047 4.959 1.00 0.00 H new ATOM 129 N CYS A 14 -3.297 -10.135 -0.743 1.00 0.00 N ATOM 130 CA CYS A 14 -3.440 -10.349 -2.178 1.00 0.00 C ATOM 131 C CYS A 14 -4.025 -11.728 -2.464 1.00 0.00 C ATOM 132 O CYS A 14 -4.818 -11.898 -3.390 1.00 0.00 O ATOM 133 CB CYS A 14 -2.087 -10.205 -2.878 1.00 0.00 C ATOM 134 SG CYS A 14 -1.107 -8.771 -2.328 1.00 0.00 S ATOM 0 H CYS A 14 -2.373 -10.359 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.123 -9.593 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.507 -11.112 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.254 -10.126 -3.952 1.00 0.00 H new ATOM 139 N VAL A 15 -3.627 -12.711 -1.662 1.00 0.00 N ATOM 140 CA VAL A 15 -4.110 -14.077 -1.827 1.00 0.00 C ATOM 141 C VAL A 15 -5.630 -14.139 -1.720 1.00 0.00 C ATOM 142 O VAL A 15 -6.291 -14.807 -2.515 1.00 0.00 O ATOM 143 CB VAL A 15 -3.494 -15.022 -0.777 1.00 0.00 C ATOM 144 CG1 VAL A 15 -3.877 -16.466 -1.065 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.980 -14.863 -0.734 1.00 0.00 C ATOM 0 H VAL A 15 -2.971 -12.586 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.804 -14.402 -2.821 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.892 -14.753 0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.432 -17.117 -0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.962 -16.567 -1.037 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.511 -16.749 -2.052 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.564 -15.539 0.013 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.561 -15.101 -1.712 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.729 -13.835 -0.473 1.00 0.00 H new ATOM 155 N ASN A 16 -6.178 -13.436 -0.734 1.00 0.00 N ATOM 156 CA ASN A 16 -7.621 -13.411 -0.525 1.00 0.00 C ATOM 157 C ASN A 16 -8.304 -12.520 -1.558 1.00 0.00 C ATOM 158 O ASN A 16 -9.446 -12.766 -1.946 1.00 0.00 O ATOM 159 CB ASN A 16 -7.944 -12.916 0.886 1.00 0.00 C ATOM 160 CG ASN A 16 -9.313 -13.368 1.357 1.00 0.00 C ATOM 161 OD1 ASN A 16 -9.522 -14.544 1.657 1.00 0.00 O ATOM 162 ND2 ASN A 16 -10.254 -12.434 1.422 1.00 0.00 N ATOM 0 H ASN A 16 -5.645 -12.877 -0.068 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.998 -14.427 -0.641 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.186 -13.281 1.579 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.897 -11.827 0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.195 -12.679 1.730 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.036 -11.472 1.164 1.00 0.00 H new ATOM 169 N ALA A 17 -7.597 -11.485 -2.000 1.00 0.00 N ATOM 170 CA ALA A 17 -8.135 -10.559 -2.988 1.00 0.00 C ATOM 171 C ALA A 17 -7.017 -9.914 -3.801 1.00 0.00 C ATOM 172 O ALA A 17 -6.363 -8.978 -3.343 1.00 0.00 O ATOM 173 CB ALA A 17 -8.981 -9.493 -2.305 1.00 0.00 C ATOM 0 H ALA A 17 -6.650 -11.267 -1.689 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.767 -11.123 -3.674 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.377 -8.808 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.807 -9.968 -1.775 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.366 -8.939 -1.596 1.00 0.00 H new ATOM 179 N ASP A 18 -6.804 -10.422 -5.011 1.00 0.00 N ATOM 180 CA ASP A 18 -5.765 -9.896 -5.888 1.00 0.00 C ATOM 181 C ASP A 18 -6.211 -8.590 -6.538 1.00 0.00 C ATOM 182 O ASP A 18 -7.041 -8.589 -7.448 1.00 0.00 O ATOM 183 CB ASP A 18 -5.413 -10.922 -6.967 1.00 0.00 C ATOM 184 CG ASP A 18 -6.638 -11.433 -7.701 1.00 0.00 C ATOM 185 OD1 ASP A 18 -7.358 -12.281 -7.134 1.00 0.00 O ATOM 186 OD2 ASP A 18 -6.877 -10.984 -8.841 1.00 0.00 O ATOM 0 H ASP A 18 -7.337 -11.197 -5.406 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.880 -9.696 -5.283 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.726 -10.471 -7.683 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.891 -11.762 -6.509 1.00 0.00 H new ATOM 191 N LYS A 19 -5.656 -7.480 -6.064 1.00 0.00 N ATOM 192 CA LYS A 19 -5.996 -6.167 -6.599 1.00 0.00 C ATOM 193 C LYS A 19 -4.751 -5.295 -6.736 1.00 0.00 C ATOM 194 O LYS A 19 -3.744 -5.526 -6.066 1.00 0.00 O ATOM 195 CB LYS A 19 -7.019 -5.475 -5.695 1.00 0.00 C ATOM 196 CG LYS A 19 -8.426 -6.034 -5.829 1.00 0.00 C ATOM 197 CD LYS A 19 -8.866 -6.752 -4.562 1.00 0.00 C ATOM 198 CE LYS A 19 -10.320 -7.186 -4.645 1.00 0.00 C ATOM 199 NZ LYS A 19 -11.247 -6.116 -4.183 1.00 0.00 N ATOM 0 H LYS A 19 -4.969 -7.463 -5.310 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.430 -6.307 -7.589 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.697 -5.569 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.036 -4.410 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.121 -5.223 -6.049 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.465 -6.724 -6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.233 -7.624 -4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.730 -6.094 -3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.560 -7.455 -5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.467 -8.080 -4.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.229 -6.452 -4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.035 -5.877 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.126 -5.271 -4.777 1.00 0.00 H new ATOM 213 N PRO A 20 -4.803 -4.274 -7.609 1.00 0.00 N ATOM 214 CA PRO A 20 -3.674 -3.365 -7.830 1.00 0.00 C ATOM 215 C PRO A 20 -3.358 -2.528 -6.595 1.00 0.00 C ATOM 216 O PRO A 20 -4.259 -2.006 -5.939 1.00 0.00 O ATOM 217 CB PRO A 20 -4.150 -2.467 -8.976 1.00 0.00 C ATOM 218 CG PRO A 20 -5.637 -2.542 -8.930 1.00 0.00 C ATOM 219 CD PRO A 20 -5.965 -3.926 -8.447 1.00 0.00 C ATOM 0 HA PRO A 20 -2.755 -3.907 -8.053 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.802 -1.442 -8.846 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.766 -2.814 -9.935 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.046 -1.787 -8.258 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.068 -2.360 -9.914 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.893 -3.944 -7.876 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.087 -4.623 -9.276 1.00 0.00 H new ATOM 227 N CYS A 21 -2.072 -2.407 -6.282 1.00 0.00 N ATOM 228 CA CYS A 21 -1.637 -1.634 -5.124 1.00 0.00 C ATOM 229 C CYS A 21 -1.380 -0.180 -5.504 1.00 0.00 C ATOM 230 O CYS A 21 -0.640 0.105 -6.445 1.00 0.00 O ATOM 231 CB CYS A 21 -0.373 -2.248 -4.521 1.00 0.00 C ATOM 232 SG CYS A 21 -0.669 -3.774 -3.570 1.00 0.00 S ATOM 0 H CYS A 21 -1.313 -2.834 -6.814 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.435 -1.659 -4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.332 -2.464 -5.324 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.100 -1.513 -3.870 1.00 0.00 H new ATOM 237 N CYS A 22 -1.998 0.736 -4.766 1.00 0.00 N ATOM 238 CA CYS A 22 -1.837 2.163 -5.024 1.00 0.00 C ATOM 239 C CYS A 22 -0.741 2.754 -4.142 1.00 0.00 C ATOM 240 O CYS A 22 -0.223 2.087 -3.246 1.00 0.00 O ATOM 241 CB CYS A 22 -3.159 2.896 -4.783 1.00 0.00 C ATOM 242 SG CYS A 22 -3.746 3.859 -6.215 1.00 0.00 S ATOM 0 H CYS A 22 -2.615 0.516 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.545 2.291 -6.066 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.922 2.167 -4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.041 3.566 -3.932 1.00 0.00 H new ATOM 247 N SER A 23 -0.392 4.010 -4.403 1.00 0.00 N ATOM 248 CA SER A 23 0.641 4.692 -3.632 1.00 0.00 C ATOM 249 C SER A 23 0.023 5.674 -2.643 1.00 0.00 C ATOM 250 O SER A 23 -1.015 6.276 -2.916 1.00 0.00 O ATOM 251 CB SER A 23 1.602 5.428 -4.568 1.00 0.00 C ATOM 252 OG SER A 23 2.741 4.636 -4.856 1.00 0.00 O ATOM 0 H SER A 23 -0.809 4.576 -5.142 1.00 0.00 H new ATOM 0 HA SER A 23 1.196 3.941 -3.070 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.088 5.682 -5.495 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.914 6.366 -4.109 1.00 0.00 H new ATOM 0 HG SER A 23 3.338 5.128 -5.457 1.00 0.00 H new ATOM 258 N LYS A 24 0.669 5.831 -1.492 1.00 0.00 N ATOM 259 CA LYS A 24 0.183 6.741 -0.461 1.00 0.00 C ATOM 260 C LYS A 24 0.927 8.071 -0.514 1.00 0.00 C ATOM 261 O LYS A 24 2.139 8.124 -0.309 1.00 0.00 O ATOM 262 CB LYS A 24 0.342 6.109 0.923 1.00 0.00 C ATOM 263 CG LYS A 24 -0.864 5.292 1.361 1.00 0.00 C ATOM 264 CD LYS A 24 -1.457 5.819 2.658 1.00 0.00 C ATOM 265 CE LYS A 24 -2.664 6.705 2.399 1.00 0.00 C ATOM 266 NZ LYS A 24 -2.955 7.600 3.553 1.00 0.00 N ATOM 0 H LYS A 24 1.530 5.340 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.874 6.929 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.224 5.468 0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.522 6.897 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.622 5.314 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.570 4.250 1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.748 4.982 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.700 6.384 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.487 7.308 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.535 6.082 2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.785 8.188 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.149 7.025 4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.134 8.213 3.732 1.00 0.00 H new ATOM 280 N THR A 25 0.192 9.143 -0.790 1.00 0.00 N ATOM 281 CA THR A 25 0.783 10.474 -0.870 1.00 0.00 C ATOM 282 C THR A 25 -0.110 11.507 -0.191 1.00 0.00 C ATOM 283 O THR A 25 -1.304 11.596 -0.479 1.00 0.00 O ATOM 284 CB THR A 25 1.015 10.864 -2.331 1.00 0.00 C ATOM 285 OG1 THR A 25 1.384 12.228 -2.433 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.200 10.651 -3.208 1.00 0.00 C ATOM 0 H THR A 25 -0.813 9.116 -0.962 1.00 0.00 H new ATOM 0 HA THR A 25 1.741 10.451 -0.351 1.00 0.00 H new ATOM 0 HB THR A 25 1.814 10.211 -2.681 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.529 12.458 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.033 10.947 -4.231 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.481 9.598 -3.190 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.028 11.254 -2.835 1.00 0.00 H new ATOM 294 N VAL A 26 0.476 12.287 0.711 1.00 0.00 N ATOM 295 CA VAL A 26 -0.266 13.314 1.432 1.00 0.00 C ATOM 296 C VAL A 26 -0.130 14.670 0.747 1.00 0.00 C ATOM 297 O VAL A 26 0.978 15.130 0.473 1.00 0.00 O ATOM 298 CB VAL A 26 0.215 13.437 2.891 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.672 14.398 3.668 1.00 0.00 C ATOM 300 CG2 VAL A 26 0.248 12.072 3.561 1.00 0.00 C ATOM 0 H VAL A 26 1.463 12.227 0.960 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.313 13.010 1.429 1.00 0.00 H new ATOM 0 HB VAL A 26 1.229 13.838 2.886 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.316 14.471 4.696 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.638 15.382 3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.698 14.030 3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.590 12.180 4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.752 11.639 3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.930 11.417 3.019 1.00 0.00 H new ATOM 310 N ARG A 27 -1.265 15.305 0.474 1.00 0.00 N ATOM 311 CA ARG A 27 -1.272 16.610 -0.179 1.00 0.00 C ATOM 312 C ARG A 27 -0.724 17.686 0.753 1.00 0.00 C ATOM 313 O ARG A 27 -0.714 17.519 1.972 1.00 0.00 O ATOM 314 CB ARG A 27 -2.690 16.975 -0.620 1.00 0.00 C ATOM 315 CG ARG A 27 -2.735 18.053 -1.691 1.00 0.00 C ATOM 316 CD ARG A 27 -3.100 19.408 -1.105 1.00 0.00 C ATOM 317 NE ARG A 27 -4.438 19.408 -0.518 1.00 0.00 N ATOM 318 CZ ARG A 27 -5.559 19.507 -1.228 1.00 0.00 C ATOM 319 NH1 ARG A 27 -5.508 19.612 -2.551 1.00 0.00 N ATOM 320 NH2 ARG A 27 -6.735 19.499 -0.615 1.00 0.00 N ATOM 0 H ARG A 27 -2.191 14.938 0.694 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.629 16.553 -1.058 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.186 16.080 -0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.256 17.313 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.765 18.118 -2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.463 17.778 -2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.370 19.682 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.047 20.167 -1.886 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.517 19.327 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.606 19.617 -3.028 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.371 19.688 -3.090 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.780 19.417 0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.594 19.575 -1.159 1.00 0.00 H new ATOM 334 N TYR A 28 -0.267 18.790 0.170 1.00 0.00 N ATOM 335 CA TYR A 28 0.282 19.893 0.948 1.00 0.00 C ATOM 336 C TYR A 28 -0.757 20.443 1.921 1.00 0.00 C ATOM 337 O TYR A 28 -1.839 20.865 1.515 1.00 0.00 O ATOM 338 CB TYR A 28 0.771 21.007 0.018 1.00 0.00 C ATOM 339 CG TYR A 28 2.267 20.999 -0.201 1.00 0.00 C ATOM 340 CD1 TYR A 28 3.118 21.677 0.662 1.00 0.00 C ATOM 341 CD2 TYR A 28 2.828 20.313 -1.271 1.00 0.00 C ATOM 342 CE1 TYR A 28 4.486 21.672 0.465 1.00 0.00 C ATOM 343 CE2 TYR A 28 4.195 20.303 -1.475 1.00 0.00 C ATOM 344 CZ TYR A 28 5.019 20.984 -0.604 1.00 0.00 C ATOM 345 OH TYR A 28 6.381 20.976 -0.804 1.00 0.00 O ATOM 0 H TYR A 28 -0.266 18.944 -0.838 1.00 0.00 H new ATOM 0 HA TYR A 28 1.126 19.515 1.524 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.271 20.910 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.478 21.971 0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.704 22.217 1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.185 19.779 -1.955 1.00 0.00 H new ATOM 0 HE1 TYR A 28 5.134 22.204 1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.615 19.765 -2.312 1.00 0.00 H new ATOM 0 HH TYR A 28 6.592 20.444 -1.600 1.00 0.00 H new ATOM 355 N GLY A 29 -0.419 20.434 3.206 1.00 0.00 N ATOM 356 CA GLY A 29 -1.333 20.934 4.216 1.00 0.00 C ATOM 357 C GLY A 29 -0.986 20.440 5.607 1.00 0.00 C ATOM 358 O GLY A 29 -0.380 21.164 6.397 1.00 0.00 O ATOM 0 H GLY A 29 0.471 20.090 3.566 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.319 22.024 4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.349 20.626 3.967 1.00 0.00 H new ATOM 362 N ASP A 30 -1.372 19.204 5.907 1.00 0.00 N ATOM 363 CA ASP A 30 -1.099 18.614 7.212 1.00 0.00 C ATOM 364 C ASP A 30 0.270 17.940 7.228 1.00 0.00 C ATOM 365 O ASP A 30 1.120 18.259 8.060 1.00 0.00 O ATOM 366 CB ASP A 30 -2.187 17.600 7.574 1.00 0.00 C ATOM 367 CG ASP A 30 -3.150 18.133 8.616 1.00 0.00 C ATOM 368 OD1 ASP A 30 -2.719 18.346 9.769 1.00 0.00 O ATOM 369 OD2 ASP A 30 -4.335 18.339 8.280 1.00 0.00 O ATOM 0 H ASP A 30 -1.875 18.592 5.264 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.098 19.414 7.953 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.741 17.330 6.675 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.720 16.688 7.947 1.00 0.00 H new ATOM 374 N SER A 31 0.476 17.008 6.304 1.00 0.00 N ATOM 375 CA SER A 31 1.742 16.289 6.213 1.00 0.00 C ATOM 376 C SER A 31 2.280 16.310 4.786 1.00 0.00 C ATOM 377 O SER A 31 1.628 16.816 3.873 1.00 0.00 O ATOM 378 CB SER A 31 1.566 14.844 6.683 1.00 0.00 C ATOM 379 OG SER A 31 0.473 14.727 7.577 1.00 0.00 O ATOM 0 H SER A 31 -0.217 16.733 5.608 1.00 0.00 H new ATOM 0 HA SER A 31 2.462 16.790 6.860 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.406 14.195 5.822 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.478 14.504 7.173 1.00 0.00 H new ATOM 0 HG SER A 31 0.381 13.794 7.861 1.00 0.00 H new ATOM 385 N LYS A 32 3.474 15.755 4.602 1.00 0.00 N ATOM 386 CA LYS A 32 4.101 15.708 3.287 1.00 0.00 C ATOM 387 C LYS A 32 4.988 14.473 3.154 1.00 0.00 C ATOM 388 O LYS A 32 6.208 14.582 3.026 1.00 0.00 O ATOM 389 CB LYS A 32 4.926 16.974 3.047 1.00 0.00 C ATOM 390 CG LYS A 32 4.119 18.125 2.466 1.00 0.00 C ATOM 391 CD LYS A 32 4.355 19.417 3.232 1.00 0.00 C ATOM 392 CE LYS A 32 5.818 19.831 3.194 1.00 0.00 C ATOM 393 NZ LYS A 32 6.334 20.171 4.549 1.00 0.00 N ATOM 0 H LYS A 32 4.026 15.332 5.348 1.00 0.00 H new ATOM 0 HA LYS A 32 3.313 15.650 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.370 17.292 3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.748 16.739 2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.389 18.267 1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.058 17.875 2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.741 20.210 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.039 19.290 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.413 19.022 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.935 20.691 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.334 20.448 4.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.783 20.960 4.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.246 19.343 5.172 1.00 0.00 H new ATOM 407 N ASN A 33 4.366 13.299 3.188 1.00 0.00 N ATOM 408 CA ASN A 33 5.098 12.043 3.073 1.00 0.00 C ATOM 409 C ASN A 33 4.520 11.175 1.961 1.00 0.00 C ATOM 410 O ASN A 33 3.302 11.062 1.816 1.00 0.00 O ATOM 411 CB ASN A 33 5.061 11.284 4.400 1.00 0.00 C ATOM 412 CG ASN A 33 3.654 11.151 4.950 1.00 0.00 C ATOM 413 OD1 ASN A 33 2.983 10.142 4.732 1.00 0.00 O ATOM 414 ND2 ASN A 33 3.200 12.171 5.669 1.00 0.00 N ATOM 0 H ASN A 33 3.357 13.191 3.294 1.00 0.00 H new ATOM 0 HA ASN A 33 6.133 12.277 2.825 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.489 10.291 4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.686 11.801 5.129 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.261 12.137 6.066 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.790 12.988 5.825 1.00 0.00 H new ATOM 421 N VAL A 34 5.401 10.562 1.178 1.00 0.00 N ATOM 422 CA VAL A 34 4.981 9.702 0.079 1.00 0.00 C ATOM 423 C VAL A 34 5.685 8.351 0.142 1.00 0.00 C ATOM 424 O VAL A 34 6.875 8.274 0.445 1.00 0.00 O ATOM 425 CB VAL A 34 5.267 10.354 -1.287 1.00 0.00 C ATOM 426 CG1 VAL A 34 4.665 9.528 -2.414 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.739 11.780 -1.319 1.00 0.00 C ATOM 0 H VAL A 34 6.412 10.645 1.285 1.00 0.00 H new ATOM 0 HA VAL A 34 3.906 9.556 0.184 1.00 0.00 H new ATOM 0 HB VAL A 34 6.347 10.387 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.879 10.006 -3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.098 8.528 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.586 9.457 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.950 12.224 -2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.662 11.773 -1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.226 12.366 -0.539 1.00 0.00 H new ATOM 437 N ARG A 35 4.942 7.286 -0.144 1.00 0.00 N ATOM 438 CA ARG A 35 5.499 5.939 -0.117 1.00 0.00 C ATOM 439 C ARG A 35 4.730 5.010 -1.050 1.00 0.00 C ATOM 440 O ARG A 35 3.611 5.313 -1.463 1.00 0.00 O ATOM 441 CB ARG A 35 5.474 5.384 1.309 1.00 0.00 C ATOM 442 CG ARG A 35 4.150 5.605 2.025 1.00 0.00 C ATOM 443 CD ARG A 35 4.344 6.280 3.375 1.00 0.00 C ATOM 444 NE ARG A 35 3.963 5.407 4.483 1.00 0.00 N ATOM 445 CZ ARG A 35 2.705 5.192 4.859 1.00 0.00 C ATOM 446 NH1 ARG A 35 1.704 5.783 4.219 1.00 0.00 N ATOM 447 NH2 ARG A 35 2.446 4.384 5.878 1.00 0.00 N ATOM 0 H ARG A 35 3.955 7.330 -0.397 1.00 0.00 H new ATOM 0 HA ARG A 35 6.532 5.994 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.687 4.315 1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.272 5.851 1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.498 6.218 1.403 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.649 4.647 2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.388 6.573 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.750 7.193 3.412 1.00 0.00 H new ATOM 0 HE ARG A 35 4.705 4.934 4.999 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.897 6.406 3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.741 5.615 4.512 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.211 3.927 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.481 4.219 6.166 1.00 0.00 H new ATOM 461 N LYS A 36 5.340 3.875 -1.376 1.00 0.00 N ATOM 462 CA LYS A 36 4.717 2.896 -2.260 1.00 0.00 C ATOM 463 C LYS A 36 4.187 1.709 -1.461 1.00 0.00 C ATOM 464 O LYS A 36 4.350 1.647 -0.244 1.00 0.00 O ATOM 465 CB LYS A 36 5.725 2.414 -3.306 1.00 0.00 C ATOM 466 CG LYS A 36 5.084 1.974 -4.613 1.00 0.00 C ATOM 467 CD LYS A 36 5.644 2.743 -5.800 1.00 0.00 C ATOM 468 CE LYS A 36 5.718 1.872 -7.044 1.00 0.00 C ATOM 469 NZ LYS A 36 6.968 2.112 -7.816 1.00 0.00 N ATOM 0 H LYS A 36 6.266 3.610 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 36 3.879 3.375 -2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.434 3.216 -3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.295 1.582 -2.893 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.251 0.907 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.006 2.124 -4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.017 3.612 -6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.639 3.116 -5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.665 0.822 -6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.855 2.072 -7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.980 1.499 -8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.007 3.108 -8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.792 1.897 -7.219 1.00 0.00 H new ATOM 483 N PHE A 37 3.553 0.768 -2.154 1.00 0.00 N ATOM 484 CA PHE A 37 3.001 -0.417 -1.508 1.00 0.00 C ATOM 485 C PHE A 37 3.051 -1.617 -2.449 1.00 0.00 C ATOM 486 O PHE A 37 2.272 -1.707 -3.398 1.00 0.00 O ATOM 487 CB PHE A 37 1.560 -0.158 -1.064 1.00 0.00 C ATOM 488 CG PHE A 37 1.458 0.518 0.274 1.00 0.00 C ATOM 489 CD1 PHE A 37 1.491 1.900 0.370 1.00 0.00 C ATOM 490 CD2 PHE A 37 1.330 -0.228 1.434 1.00 0.00 C ATOM 491 CE1 PHE A 37 1.398 2.525 1.599 1.00 0.00 C ATOM 492 CE2 PHE A 37 1.236 0.391 2.666 1.00 0.00 C ATOM 493 CZ PHE A 37 1.271 1.770 2.748 1.00 0.00 C ATOM 0 H PHE A 37 3.409 0.804 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 37 3.607 -0.640 -0.630 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.063 0.459 -1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.024 -1.106 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.591 2.495 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.303 -1.306 1.375 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.425 3.603 1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.135 -0.202 3.563 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.199 2.257 3.710 1.00 0.00 H new ATOM 503 N ILE A 38 3.977 -2.533 -2.185 1.00 0.00 N ATOM 504 CA ILE A 38 4.137 -3.722 -3.010 1.00 0.00 C ATOM 505 C ILE A 38 3.600 -4.962 -2.301 1.00 0.00 C ATOM 506 O ILE A 38 3.550 -5.012 -1.073 1.00 0.00 O ATOM 507 CB ILE A 38 5.618 -3.946 -3.357 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.436 -4.121 -2.077 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.152 -2.779 -4.175 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.287 -5.367 -2.070 1.00 0.00 C ATOM 0 H ILE A 38 4.629 -2.473 -1.403 1.00 0.00 H new ATOM 0 HA ILE A 38 3.567 -3.561 -3.925 1.00 0.00 H new ATOM 0 HB ILE A 38 5.706 -4.853 -3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 38 7.079 -3.251 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.758 -4.149 -1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.202 -2.952 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.580 -2.690 -5.099 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.057 -1.858 -3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.839 -5.425 -1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.648 -6.244 -2.170 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.989 -5.333 -2.903 1.00 0.00 H new ATOM 522 N CYS A 39 3.204 -5.962 -3.083 1.00 0.00 N ATOM 523 CA CYS A 39 2.676 -7.203 -2.527 1.00 0.00 C ATOM 524 C CYS A 39 3.776 -8.252 -2.402 1.00 0.00 C ATOM 525 O CYS A 39 4.235 -8.808 -3.400 1.00 0.00 O ATOM 526 CB CYS A 39 1.540 -7.738 -3.401 1.00 0.00 C ATOM 527 SG CYS A 39 0.801 -9.288 -2.790 1.00 0.00 S ATOM 0 H CYS A 39 3.239 -5.937 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 39 2.286 -6.989 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.761 -6.979 -3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.918 -7.901 -4.410 1.00 0.00 H new ATOM 532 N ASP A 40 4.195 -8.517 -1.168 1.00 0.00 N ATOM 533 CA ASP A 40 5.242 -9.499 -0.911 1.00 0.00 C ATOM 534 C ASP A 40 4.646 -10.819 -0.434 1.00 0.00 C ATOM 535 O ASP A 40 3.754 -10.838 0.414 1.00 0.00 O ATOM 536 CB ASP A 40 6.225 -8.964 0.133 1.00 0.00 C ATOM 537 CG ASP A 40 7.345 -8.153 -0.487 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.536 -8.247 -1.718 1.00 0.00 O ATOM 539 OD2 ASP A 40 8.031 -7.422 0.258 1.00 0.00 O ATOM 0 H ASP A 40 3.825 -8.066 -0.331 1.00 0.00 H new ATOM 0 HA ASP A 40 5.774 -9.678 -1.845 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.687 -8.345 0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.650 -9.800 0.689 1.00 0.00 H new ATOM 544 N ARG A 41 5.145 -11.921 -0.985 1.00 0.00 N ATOM 545 CA ARG A 41 4.663 -13.247 -0.616 1.00 0.00 C ATOM 546 C ARG A 41 5.662 -13.962 0.289 1.00 0.00 C ATOM 547 O ARG A 41 5.680 -15.191 0.360 1.00 0.00 O ATOM 548 CB ARG A 41 4.407 -14.084 -1.871 1.00 0.00 C ATOM 549 CG ARG A 41 3.162 -14.952 -1.780 1.00 0.00 C ATOM 550 CD ARG A 41 2.927 -15.724 -3.068 1.00 0.00 C ATOM 551 NE ARG A 41 1.916 -16.766 -2.905 1.00 0.00 N ATOM 552 CZ ARG A 41 2.144 -17.931 -2.301 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.343 -18.205 -1.804 1.00 0.00 N ATOM 554 NH2 ARG A 41 1.169 -18.823 -2.195 1.00 0.00 N ATOM 0 H ARG A 41 5.883 -11.922 -1.689 1.00 0.00 H new ATOM 0 HA ARG A 41 3.729 -13.126 -0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.314 -13.418 -2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.272 -14.722 -2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.264 -15.650 -0.949 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.296 -14.326 -1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.614 -15.034 -3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.863 -16.175 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 41 0.982 -16.591 -3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.096 -17.522 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.512 -19.099 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.245 -18.617 -2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.342 -19.716 -1.733 1.00 0.00 H new ATOM 568 N ASP A 42 6.492 -13.187 0.979 1.00 0.00 N ATOM 569 CA ASP A 42 7.493 -13.749 1.879 1.00 0.00 C ATOM 570 C ASP A 42 6.845 -14.258 3.163 1.00 0.00 C ATOM 571 O ASP A 42 6.963 -15.435 3.504 1.00 0.00 O ATOM 572 CB ASP A 42 8.556 -12.700 2.211 1.00 0.00 C ATOM 573 CG ASP A 42 9.948 -13.295 2.299 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.231 -13.999 3.291 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.754 -13.059 1.375 1.00 0.00 O ATOM 0 H ASP A 42 6.491 -12.168 0.932 1.00 0.00 H new ATOM 0 HA ASP A 42 7.968 -14.591 1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.544 -11.921 1.449 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.308 -12.222 3.159 1.00 0.00 H new ATOM 580 N GLY A 43 6.162 -13.364 3.870 1.00 0.00 N ATOM 581 CA GLY A 43 5.506 -13.742 5.107 1.00 0.00 C ATOM 582 C GLY A 43 4.237 -14.537 4.872 1.00 0.00 C ATOM 583 O GLY A 43 4.024 -15.578 5.495 1.00 0.00 O ATOM 0 H GLY A 43 6.051 -12.384 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.193 -14.332 5.713 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.268 -12.844 5.677 1.00 0.00 H new ATOM 587 N GLU A 44 3.392 -14.047 3.971 1.00 0.00 N ATOM 588 CA GLU A 44 2.137 -14.719 3.655 1.00 0.00 C ATOM 589 C GLU A 44 1.624 -14.298 2.282 1.00 0.00 C ATOM 590 O GLU A 44 1.237 -15.137 1.469 1.00 0.00 O ATOM 591 CB GLU A 44 1.086 -14.409 4.722 1.00 0.00 C ATOM 592 CG GLU A 44 0.054 -15.512 4.899 1.00 0.00 C ATOM 593 CD GLU A 44 -0.012 -16.029 6.323 1.00 0.00 C ATOM 594 OE1 GLU A 44 -0.591 -15.331 7.182 1.00 0.00 O ATOM 595 OE2 GLU A 44 0.515 -17.132 6.579 1.00 0.00 O ATOM 0 H GLU A 44 3.554 -13.187 3.447 1.00 0.00 H new ATOM 0 HA GLU A 44 2.323 -15.793 3.639 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.587 -14.236 5.674 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.575 -13.483 4.458 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.927 -15.136 4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.292 -16.337 4.228 1.00 0.00 H new ATOM 602 N GLY A 45 1.623 -12.993 2.031 1.00 0.00 N ATOM 603 CA GLY A 45 1.155 -12.484 0.756 1.00 0.00 C ATOM 604 C GLY A 45 0.245 -11.281 0.910 1.00 0.00 C ATOM 605 O GLY A 45 -0.966 -11.382 0.715 1.00 0.00 O ATOM 0 H GLY A 45 1.938 -12.279 2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.012 -12.211 0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.622 -13.274 0.227 1.00 0.00 H new ATOM 609 N VAL A 46 0.829 -10.140 1.262 1.00 0.00 N ATOM 610 CA VAL A 46 0.060 -8.915 1.442 1.00 0.00 C ATOM 611 C VAL A 46 0.810 -7.706 0.892 1.00 0.00 C ATOM 612 O VAL A 46 2.011 -7.774 0.629 1.00 0.00 O ATOM 613 CB VAL A 46 -0.272 -8.669 2.928 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.062 -9.836 3.501 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.999 -8.431 3.732 1.00 0.00 C ATOM 0 H VAL A 46 1.830 -10.039 1.428 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.870 -9.044 0.888 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.889 -7.773 2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.286 -9.643 4.550 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.993 -9.952 2.946 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.473 -10.750 3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.742 -8.260 4.777 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.646 -9.305 3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.520 -7.558 3.339 1.00 0.00 H new ATOM 625 N CYS A 47 0.095 -6.599 0.726 1.00 0.00 N ATOM 626 CA CYS A 47 0.691 -5.372 0.215 1.00 0.00 C ATOM 627 C CYS A 47 1.134 -4.474 1.363 1.00 0.00 C ATOM 628 O CYS A 47 0.307 -3.973 2.124 1.00 0.00 O ATOM 629 CB CYS A 47 -0.300 -4.628 -0.681 1.00 0.00 C ATOM 630 SG CYS A 47 0.485 -3.544 -1.917 1.00 0.00 S ATOM 0 H CYS A 47 -0.900 -6.527 0.939 1.00 0.00 H new ATOM 0 HA CYS A 47 1.566 -5.639 -0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.925 -5.357 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.961 -4.028 -0.055 1.00 0.00 H new ATOM 635 N VAL A 48 2.445 -4.282 1.484 1.00 0.00 N ATOM 636 CA VAL A 48 3.005 -3.450 2.542 1.00 0.00 C ATOM 637 C VAL A 48 3.774 -2.264 1.963 1.00 0.00 C ATOM 638 O VAL A 48 4.143 -2.267 0.789 1.00 0.00 O ATOM 639 CB VAL A 48 3.946 -4.263 3.451 1.00 0.00 C ATOM 640 CG1 VAL A 48 3.167 -5.321 4.216 1.00 0.00 C ATOM 641 CG2 VAL A 48 5.061 -4.898 2.632 1.00 0.00 C ATOM 0 H VAL A 48 3.140 -4.693 0.860 1.00 0.00 H new ATOM 0 HA VAL A 48 2.167 -3.080 3.133 1.00 0.00 H new ATOM 0 HB VAL A 48 4.399 -3.585 4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.848 -5.885 4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.409 -4.839 4.833 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.685 -5.998 3.511 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.716 -5.468 3.290 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.630 -5.563 1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.637 -4.118 2.134 1.00 0.00 H new ATOM 651 N PRO A 49 4.024 -1.227 2.783 1.00 0.00 N ATOM 652 CA PRO A 49 4.750 -0.029 2.345 1.00 0.00 C ATOM 653 C PRO A 49 6.089 -0.362 1.693 1.00 0.00 C ATOM 654 O PRO A 49 6.805 -1.256 2.145 1.00 0.00 O ATOM 655 CB PRO A 49 4.970 0.750 3.643 1.00 0.00 C ATOM 656 CG PRO A 49 3.872 0.303 4.543 1.00 0.00 C ATOM 657 CD PRO A 49 3.617 -1.138 4.199 1.00 0.00 C ATOM 0 HA PRO A 49 4.195 0.524 1.587 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.948 0.534 4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.928 1.826 3.471 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.157 0.410 5.590 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.975 0.905 4.394 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.200 -1.811 4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.569 -1.404 4.334 1.00 0.00 H new ATOM 665 N PHE A 50 6.423 0.367 0.633 1.00 0.00 N ATOM 666 CA PHE A 50 7.678 0.155 -0.079 1.00 0.00 C ATOM 667 C PHE A 50 8.049 1.380 -0.907 1.00 0.00 C ATOM 668 O PHE A 50 7.406 2.425 -0.811 1.00 0.00 O ATOM 669 CB PHE A 50 7.580 -1.074 -0.981 1.00 0.00 C ATOM 670 CG PHE A 50 8.850 -1.874 -1.036 1.00 0.00 C ATOM 671 CD1 PHE A 50 9.531 -2.196 0.127 1.00 0.00 C ATOM 672 CD2 PHE A 50 9.361 -2.304 -2.249 1.00 0.00 C ATOM 673 CE1 PHE A 50 10.700 -2.932 0.080 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.529 -3.041 -2.303 1.00 0.00 C ATOM 675 CZ PHE A 50 11.200 -3.355 -1.137 1.00 0.00 C ATOM 0 H PHE A 50 5.841 1.111 0.248 1.00 0.00 H new ATOM 0 HA PHE A 50 8.460 -0.011 0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.771 -1.713 -0.626 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.315 -0.756 -1.989 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.144 -1.868 1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.841 -2.061 -3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 50 11.222 -3.176 0.993 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.917 -3.371 -3.256 1.00 0.00 H new ATOM 0 HZ PHE A 50 12.113 -3.930 -1.176 1.00 0.00 H new ATOM 685 N ASP A 51 9.091 1.244 -1.722 1.00 0.00 N ATOM 686 CA ASP A 51 9.546 2.341 -2.568 1.00 0.00 C ATOM 687 C ASP A 51 10.424 1.826 -3.703 1.00 0.00 C ATOM 688 O ASP A 51 11.268 0.952 -3.502 1.00 0.00 O ATOM 689 CB ASP A 51 10.316 3.368 -1.737 1.00 0.00 C ATOM 690 CG ASP A 51 10.715 4.585 -2.548 1.00 0.00 C ATOM 691 OD1 ASP A 51 11.624 4.462 -3.395 1.00 0.00 O ATOM 692 OD2 ASP A 51 10.118 5.662 -2.336 1.00 0.00 O ATOM 0 H ASP A 51 9.635 0.386 -1.814 1.00 0.00 H new ATOM 0 HA ASP A 51 8.668 2.820 -3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.702 3.682 -0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.210 2.901 -1.324 1.00 0.00 H new ATOM 697 N GLY A 52 10.220 2.374 -4.896 1.00 0.00 N ATOM 698 CA GLY A 52 11.001 1.958 -6.047 1.00 0.00 C ATOM 699 C GLY A 52 12.416 2.501 -6.014 1.00 0.00 C ATOM 700 O GLY A 52 12.623 3.714 -6.006 1.00 0.00 O ATOM 0 H GLY A 52 9.528 3.099 -5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.034 0.869 -6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.507 2.295 -6.958 1.00 0.00 H new TER 704 GLY A 52