USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 276 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 4 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.195) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 109:sc= -4.73! USER MOD Single : A 14 GLN : amide:sc= -1.18 K(o=-1.2,f=-4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -150:sc= 0 (180deg=-0.29) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0488) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.961 K(o=-0.96,f=-2.1!) USER MOD Single : A 29 LYS NZ :NH3+ 145:sc= -0.0146 (180deg=-0.0487) USER MOD Single : A 30 LYS NZ :NH3+ -107:sc= 0.0704 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -1.39 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -10.752 8.801 2.037 1.00 2.43 N ATOM 2 CA ALA A 2 -9.476 8.628 1.296 1.00 1.90 C ATOM 3 C ALA A 2 -8.581 7.600 1.980 1.00 1.44 C ATOM 4 O ALA A 2 -7.359 7.746 2.007 1.00 2.03 O ATOM 5 CB ALA A 2 -8.752 9.960 1.175 1.00 2.69 C ATOM 0 HA ALA A 2 -9.711 8.262 0.297 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -7.819 9.819 0.630 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -9.382 10.669 0.638 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -8.536 10.348 2.170 1.00 2.69 H new ATOM 13 N CYS A 3 -9.197 6.560 2.533 1.00 0.88 N ATOM 14 CA CYS A 3 -8.455 5.508 3.218 1.00 0.81 C ATOM 15 C CYS A 3 -8.898 4.128 2.738 1.00 0.58 C ATOM 16 O CYS A 3 -9.454 3.341 3.504 1.00 0.52 O ATOM 17 CB CYS A 3 -8.647 5.623 4.732 1.00 1.15 C ATOM 18 SG CYS A 3 -7.279 4.921 5.710 1.00 1.56 S ATOM 0 H CYS A 3 -10.208 6.423 2.520 1.00 0.88 H new ATOM 0 HA CYS A 3 -7.398 5.631 2.983 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -8.765 6.675 4.994 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -9.573 5.120 5.009 1.00 1.15 H new ATOM 23 N LYS A 4 -8.645 3.841 1.465 1.00 0.55 N ATOM 24 CA LYS A 4 -9.015 2.556 0.883 1.00 0.36 C ATOM 25 C LYS A 4 -7.804 1.875 0.262 1.00 0.31 C ATOM 26 O LYS A 4 -6.705 2.430 0.254 1.00 0.47 O ATOM 27 CB LYS A 4 -10.109 2.742 -0.170 1.00 0.48 C ATOM 28 CG LYS A 4 -11.369 3.398 0.370 1.00 0.75 C ATOM 29 CD LYS A 4 -12.418 2.363 0.742 1.00 1.06 C ATOM 30 CE LYS A 4 -13.795 2.992 0.884 1.00 1.86 C ATOM 31 NZ LYS A 4 -13.750 4.258 1.667 1.00 2.42 N ATOM 0 H LYS A 4 -8.185 4.481 0.817 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.398 1.920 1.681 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -9.716 3.347 -0.987 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.367 1.770 -0.589 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.122 3.998 1.246 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -11.776 4.078 -0.378 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -12.449 1.585 -0.020 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -12.139 1.881 1.679 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -14.207 3.192 -0.105 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -14.467 2.287 1.373 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -14.715 4.529 1.944 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.171 4.118 2.520 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -13.332 5.012 1.085 1.00 2.42 H new ATOM 45 N ASP A 5 -8.008 0.666 -0.250 1.00 0.20 N ATOM 46 CA ASP A 5 -6.927 -0.086 -0.860 1.00 0.25 C ATOM 47 C ASP A 5 -7.239 -0.453 -2.304 1.00 0.23 C ATOM 48 O ASP A 5 -8.282 -1.036 -2.603 1.00 0.26 O ATOM 49 CB ASP A 5 -6.640 -1.350 -0.052 1.00 0.32 C ATOM 50 CG ASP A 5 -7.834 -2.283 0.006 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.121 -2.944 -1.014 1.00 1.11 O ATOM 52 OD2 ASP A 5 -8.483 -2.351 1.071 1.00 1.24 O ATOM 0 H ASP A 5 -8.910 0.190 -0.253 1.00 0.20 H new ATOM 0 HA ASP A 5 -6.043 0.552 -0.861 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.793 -1.875 -0.493 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.350 -1.072 0.961 1.00 0.32 H new ATOM 57 N TYR A 6 -6.316 -0.111 -3.191 1.00 0.19 N ATOM 58 CA TYR A 6 -6.463 -0.402 -4.612 1.00 0.20 C ATOM 59 C TYR A 6 -6.202 -1.882 -4.905 1.00 0.19 C ATOM 60 O TYR A 6 -6.415 -2.344 -6.026 1.00 0.23 O ATOM 61 CB TYR A 6 -5.502 0.467 -5.429 1.00 0.20 C ATOM 62 CG TYR A 6 -6.166 1.183 -6.584 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.882 2.356 -6.379 1.00 1.24 C ATOM 64 CD2 TYR A 6 -6.078 0.685 -7.878 1.00 1.37 C ATOM 65 CE1 TYR A 6 -7.491 3.013 -7.431 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.684 1.336 -8.935 1.00 1.54 C ATOM 67 CZ TYR A 6 -7.389 2.499 -8.707 1.00 0.94 C ATOM 68 OH TYR A 6 -7.994 3.150 -9.757 1.00 1.21 O ATOM 0 H TYR A 6 -5.450 0.372 -2.950 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.490 -0.174 -4.898 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -5.043 1.205 -4.770 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.698 -0.159 -5.815 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.964 2.761 -5.381 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -5.527 -0.226 -8.060 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -8.044 3.924 -7.255 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -6.606 0.936 -9.935 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.825 2.658 -10.588 1.00 1.21 H new ATOM 78 N LEU A 7 -5.737 -2.621 -3.897 1.00 0.18 N ATOM 79 CA LEU A 7 -5.449 -4.042 -4.064 1.00 0.19 C ATOM 80 C LEU A 7 -5.773 -4.817 -2.791 1.00 0.20 C ATOM 81 O LEU A 7 -6.128 -4.224 -1.772 1.00 0.20 O ATOM 82 CB LEU A 7 -3.983 -4.240 -4.450 1.00 0.18 C ATOM 83 CG LEU A 7 -3.701 -4.120 -5.946 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.312 -3.558 -6.180 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.856 -5.468 -6.637 1.00 0.21 C ATOM 0 H LEU A 7 -5.553 -2.259 -2.961 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.080 -4.428 -4.865 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.378 -3.505 -3.919 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.660 -5.224 -4.110 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.430 -3.433 -6.376 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.127 -3.479 -7.251 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.238 -2.570 -5.725 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.571 -4.220 -5.732 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.650 -5.357 -7.702 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.155 -6.181 -6.204 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.874 -5.832 -6.500 1.00 0.21 H new ATOM 97 N PRO A 8 -5.649 -6.156 -2.824 1.00 0.21 N ATOM 98 CA PRO A 8 -5.920 -6.997 -1.673 1.00 0.23 C ATOM 99 C PRO A 8 -4.724 -7.097 -0.743 1.00 0.21 C ATOM 100 O PRO A 8 -3.614 -6.685 -1.079 1.00 0.18 O ATOM 101 CB PRO A 8 -6.258 -8.338 -2.292 1.00 0.26 C ATOM 102 CG PRO A 8 -5.402 -8.400 -3.496 1.00 0.25 C ATOM 103 CD PRO A 8 -5.208 -6.973 -3.975 1.00 0.22 C ATOM 0 HA PRO A 8 -6.719 -6.602 -1.046 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.045 -9.159 -1.608 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.315 -8.404 -2.550 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.443 -8.863 -3.264 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.870 -9.007 -4.271 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.168 -6.775 -4.232 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.802 -6.765 -4.865 1.00 0.22 H new ATOM 111 N LYS A 9 -4.977 -7.631 0.431 1.00 0.23 N ATOM 112 CA LYS A 9 -3.948 -7.789 1.457 1.00 0.23 C ATOM 113 C LYS A 9 -2.713 -8.515 0.924 1.00 0.22 C ATOM 114 O LYS A 9 -1.626 -8.397 1.489 1.00 0.22 O ATOM 115 CB LYS A 9 -4.517 -8.549 2.657 1.00 0.26 C ATOM 116 CG LYS A 9 -5.822 -7.968 3.181 1.00 0.30 C ATOM 117 CD LYS A 9 -5.614 -7.209 4.482 1.00 1.00 C ATOM 118 CE LYS A 9 -6.764 -7.437 5.449 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.064 -6.219 6.251 1.00 2.12 N ATOM 0 H LYS A 9 -5.898 -7.970 0.710 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.638 -6.790 1.765 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.679 -9.589 2.374 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.780 -8.548 3.460 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.250 -7.300 2.434 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.541 -8.772 3.339 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -4.680 -7.527 4.945 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -5.519 -6.144 4.272 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.653 -7.733 4.892 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -6.518 -8.261 6.119 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.854 -6.415 6.898 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -6.224 -5.950 6.802 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -7.324 -5.439 5.614 1.00 2.12 H new ATOM 133 N SER A 10 -2.885 -9.274 -0.152 1.00 0.22 N ATOM 134 CA SER A 10 -1.780 -10.024 -0.739 1.00 0.23 C ATOM 135 C SER A 10 -0.872 -9.135 -1.589 1.00 0.22 C ATOM 136 O SER A 10 0.276 -9.490 -1.855 1.00 0.24 O ATOM 137 CB SER A 10 -2.319 -11.175 -1.590 1.00 0.27 C ATOM 138 OG SER A 10 -1.500 -12.326 -1.470 1.00 1.24 O ATOM 0 H SER A 10 -3.776 -9.387 -0.635 1.00 0.22 H new ATOM 0 HA SER A 10 -1.183 -10.421 0.082 1.00 0.23 H new ATOM 0 HB2 SER A 10 -3.336 -11.415 -1.280 1.00 0.27 H new ATOM 0 HB3 SER A 10 -2.368 -10.867 -2.634 1.00 0.27 H new ATOM 0 HG SER A 10 -1.867 -13.048 -2.022 1.00 1.24 H new ATOM 144 N GLU A 11 -1.386 -7.988 -2.027 1.00 0.23 N ATOM 145 CA GLU A 11 -0.607 -7.077 -2.857 1.00 0.26 C ATOM 146 C GLU A 11 -0.021 -5.943 -2.040 1.00 0.26 C ATOM 147 O GLU A 11 1.100 -5.496 -2.283 1.00 0.30 O ATOM 148 CB GLU A 11 -1.512 -6.486 -3.930 1.00 0.31 C ATOM 149 CG GLU A 11 -1.296 -7.060 -5.319 1.00 0.38 C ATOM 150 CD GLU A 11 -0.636 -6.074 -6.263 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.135 -5.217 -5.782 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.890 -6.159 -7.483 1.00 1.31 O ATOM 0 H GLU A 11 -2.333 -7.670 -1.822 1.00 0.23 H new ATOM 0 HA GLU A 11 0.212 -7.642 -3.303 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.551 -6.647 -3.641 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.355 -5.408 -3.967 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.679 -7.955 -5.246 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.256 -7.367 -5.734 1.00 0.38 H new ATOM 159 N CYS A 12 -0.799 -5.472 -1.087 1.00 0.26 N ATOM 160 CA CYS A 12 -0.382 -4.376 -0.241 1.00 0.30 C ATOM 161 C CYS A 12 0.168 -4.896 1.073 1.00 0.24 C ATOM 162 O CYS A 12 -0.571 -5.409 1.914 1.00 0.28 O ATOM 163 CB CYS A 12 -1.561 -3.443 -0.012 1.00 0.46 C ATOM 164 SG CYS A 12 -1.702 -2.124 -1.239 1.00 0.80 S ATOM 0 H CYS A 12 -1.729 -5.835 -0.879 1.00 0.26 H new ATOM 0 HA CYS A 12 0.416 -3.821 -0.733 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.481 -4.028 -0.015 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.471 -2.996 0.978 1.00 0.46 H new ATOM 169 N THR A 13 1.475 -4.769 1.235 1.00 0.22 N ATOM 170 CA THR A 13 2.142 -5.235 2.437 1.00 0.20 C ATOM 171 C THR A 13 2.825 -4.078 3.146 1.00 0.22 C ATOM 172 O THR A 13 3.363 -3.180 2.501 1.00 0.23 O ATOM 173 CB THR A 13 3.168 -6.316 2.071 1.00 0.19 C ATOM 174 OG1 THR A 13 3.950 -5.911 0.965 1.00 0.19 O ATOM 175 CG2 THR A 13 2.531 -7.642 1.708 1.00 0.21 C ATOM 0 H THR A 13 2.096 -4.345 0.546 1.00 0.22 H new ATOM 0 HA THR A 13 1.400 -5.661 3.113 1.00 0.20 H new ATOM 0 HB THR A 13 3.779 -6.448 2.964 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.861 -5.710 1.265 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.309 -8.364 1.459 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.951 -8.011 2.554 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.874 -7.507 0.849 1.00 0.21 H new ATOM 183 N GLN A 14 2.813 -4.102 4.478 1.00 0.29 N ATOM 184 CA GLN A 14 3.455 -3.048 5.259 1.00 0.33 C ATOM 185 C GLN A 14 4.858 -2.793 4.719 1.00 0.28 C ATOM 186 O GLN A 14 5.378 -1.680 4.789 1.00 0.31 O ATOM 187 CB GLN A 14 3.505 -3.437 6.737 1.00 0.42 C ATOM 188 CG GLN A 14 2.165 -3.910 7.283 1.00 0.72 C ATOM 189 CD GLN A 14 1.030 -2.953 6.964 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.872 -1.923 7.619 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.231 -3.288 5.953 1.00 0.77 N ATOM 0 H GLN A 14 2.370 -4.833 5.034 1.00 0.29 H new ATOM 0 HA GLN A 14 2.873 -2.131 5.171 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.244 -4.227 6.872 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.844 -2.580 7.319 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.935 -4.891 6.868 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.240 -4.030 8.364 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.397 -4.151 5.436 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.548 -2.681 5.696 1.00 0.77 H new ATOM 200 N PHE A 15 5.442 -3.840 4.146 1.00 0.25 N ATOM 201 CA PHE A 15 6.760 -3.760 3.545 1.00 0.26 C ATOM 202 C PHE A 15 6.765 -2.764 2.389 1.00 0.22 C ATOM 203 O PHE A 15 7.716 -2.005 2.213 1.00 0.24 O ATOM 204 CB PHE A 15 7.176 -5.146 3.051 1.00 0.29 C ATOM 205 CG PHE A 15 8.144 -5.843 3.962 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.500 -5.578 3.877 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.700 -6.759 4.902 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.398 -6.212 4.712 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.594 -7.398 5.740 1.00 1.29 C ATOM 210 CZ PHE A 15 9.945 -7.124 5.645 1.00 0.52 C ATOM 0 H PHE A 15 5.013 -4.764 4.087 1.00 0.25 H new ATOM 0 HA PHE A 15 7.472 -3.413 4.294 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.286 -5.765 2.939 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.625 -5.051 2.062 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.860 -4.867 3.148 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.645 -6.976 4.981 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.453 -5.995 4.636 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.237 -8.111 6.469 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.645 -7.622 6.299 1.00 0.52 H new ATOM 220 N ARG A 16 5.690 -2.775 1.607 1.00 0.19 N ATOM 221 CA ARG A 16 5.558 -1.877 0.465 1.00 0.20 C ATOM 222 C ARG A 16 5.722 -0.422 0.884 1.00 0.17 C ATOM 223 O ARG A 16 6.459 0.327 0.252 1.00 0.19 O ATOM 224 CB ARG A 16 4.205 -2.087 -0.218 1.00 0.32 C ATOM 225 CG ARG A 16 3.984 -3.510 -0.686 1.00 0.24 C ATOM 226 CD ARG A 16 4.881 -3.860 -1.862 1.00 0.40 C ATOM 227 NE ARG A 16 6.075 -4.588 -1.441 1.00 0.78 N ATOM 228 CZ ARG A 16 6.095 -5.894 -1.181 1.00 0.89 C ATOM 229 NH1 ARG A 16 4.989 -6.619 -1.300 1.00 1.49 N ATOM 230 NH2 ARG A 16 7.224 -6.477 -0.803 1.00 1.39 N ATOM 0 H ARG A 16 4.895 -3.399 1.744 1.00 0.19 H new ATOM 0 HA ARG A 16 6.353 -2.112 -0.243 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.410 -1.812 0.475 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.129 -1.415 -1.073 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.178 -4.198 0.137 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.941 -3.641 -0.972 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.322 -4.463 -2.578 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.176 -2.946 -2.377 1.00 0.40 H new ATOM 0 HE ARG A 16 6.945 -4.065 -1.340 1.00 0.78 H new ATOM 0 HH11 ARG A 16 4.118 -6.176 -1.592 1.00 1.49 H new ATOM 0 HH12 ARG A 16 5.011 -7.619 -1.099 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.077 -5.925 -0.711 1.00 1.39 H new ATOM 0 HH22 ARG A 16 7.240 -7.477 -0.604 1.00 1.39 H new ATOM 244 N CYS A 17 5.044 -0.023 1.950 1.00 0.24 N ATOM 245 CA CYS A 17 5.144 1.351 2.428 1.00 0.33 C ATOM 246 C CYS A 17 6.527 1.629 3.003 1.00 0.34 C ATOM 247 O CYS A 17 6.965 2.775 3.074 1.00 0.45 O ATOM 248 CB CYS A 17 4.080 1.640 3.480 1.00 0.48 C ATOM 249 SG CYS A 17 2.451 2.062 2.788 1.00 0.58 S ATOM 0 H CYS A 17 4.425 -0.622 2.496 1.00 0.24 H new ATOM 0 HA CYS A 17 4.981 2.009 1.574 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.975 0.767 4.125 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.420 2.462 4.110 1.00 0.48 H new ATOM 254 N ARG A 18 7.206 0.575 3.422 1.00 0.30 N ATOM 255 CA ARG A 18 8.540 0.710 3.995 1.00 0.40 C ATOM 256 C ARG A 18 9.548 1.176 2.974 1.00 0.41 C ATOM 257 O ARG A 18 10.359 2.067 3.223 1.00 0.51 O ATOM 258 CB ARG A 18 9.037 -0.643 4.509 1.00 0.45 C ATOM 259 CG ARG A 18 9.529 -0.607 5.947 1.00 0.60 C ATOM 260 CD ARG A 18 10.925 -1.196 6.076 1.00 1.08 C ATOM 261 NE ARG A 18 10.890 -2.618 6.409 1.00 1.48 N ATOM 262 CZ ARG A 18 10.548 -3.091 7.605 1.00 2.14 C ATOM 263 NH1 ARG A 18 10.212 -2.260 8.584 1.00 2.62 N ATOM 264 NH2 ARG A 18 10.542 -4.399 7.823 1.00 2.87 N ATOM 0 H ARG A 18 6.859 -0.383 3.378 1.00 0.30 H new ATOM 0 HA ARG A 18 8.454 1.441 4.799 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.230 -1.371 4.429 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.846 -0.991 3.866 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.533 0.423 6.305 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.839 -1.162 6.582 1.00 0.60 H new ATOM 0 HD2 ARG A 18 11.466 -1.056 5.140 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.476 -0.657 6.846 1.00 1.08 H new ATOM 0 HE ARG A 18 11.143 -3.288 5.682 1.00 1.48 H new ATOM 0 HH11 ARG A 18 10.215 -1.253 8.422 1.00 2.62 H new ATOM 0 HH12 ARG A 18 9.951 -2.628 9.499 1.00 2.62 H new ATOM 0 HH21 ARG A 18 10.799 -5.042 7.074 1.00 2.87 H new ATOM 0 HH22 ARG A 18 10.280 -4.762 8.739 1.00 2.87 H new ATOM 278 N THR A 19 9.536 0.488 1.860 1.00 0.36 N ATOM 279 CA THR A 19 10.491 0.721 0.806 1.00 0.41 C ATOM 280 C THR A 19 9.857 1.208 -0.501 1.00 0.38 C ATOM 281 O THR A 19 10.480 1.953 -1.257 1.00 0.59 O ATOM 282 CB THR A 19 11.234 -0.592 0.635 1.00 0.48 C ATOM 283 OG1 THR A 19 12.095 -0.569 -0.489 1.00 0.56 O ATOM 284 CG2 THR A 19 10.298 -1.770 0.505 1.00 0.46 C ATOM 0 H THR A 19 8.862 -0.251 1.658 1.00 0.36 H new ATOM 0 HA THR A 19 11.165 1.534 1.075 1.00 0.41 H new ATOM 0 HB THR A 19 11.826 -0.711 1.542 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.557 -1.430 -0.565 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.879 -2.685 0.385 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.682 -1.846 1.401 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.656 -1.631 -0.365 1.00 0.46 H new ATOM 292 N SER A 20 8.627 0.780 -0.771 1.00 0.33 N ATOM 293 CA SER A 20 7.929 1.172 -1.997 1.00 0.32 C ATOM 294 C SER A 20 7.010 2.370 -1.762 1.00 0.28 C ATOM 295 O SER A 20 6.033 2.279 -1.021 1.00 0.42 O ATOM 296 CB SER A 20 7.119 -0.006 -2.542 1.00 0.35 C ATOM 297 OG SER A 20 7.867 -0.744 -3.492 1.00 0.73 O ATOM 0 H SER A 20 8.092 0.163 -0.160 1.00 0.33 H new ATOM 0 HA SER A 20 8.683 1.464 -2.728 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.824 -0.659 -1.721 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.202 0.361 -3.003 1.00 0.35 H new ATOM 0 HG SER A 20 7.328 -1.492 -3.823 1.00 0.73 H new ATOM 303 N MET A 21 7.332 3.492 -2.397 1.00 0.27 N ATOM 304 CA MET A 21 6.540 4.712 -2.255 1.00 0.25 C ATOM 305 C MET A 21 5.276 4.674 -3.115 1.00 0.25 C ATOM 306 O MET A 21 4.278 5.315 -2.790 1.00 0.38 O ATOM 307 CB MET A 21 7.383 5.932 -2.634 1.00 0.35 C ATOM 308 CG MET A 21 8.110 6.560 -1.457 1.00 0.42 C ATOM 309 SD MET A 21 9.769 5.890 -1.227 1.00 0.95 S ATOM 310 CE MET A 21 10.441 7.050 -0.040 1.00 1.66 C ATOM 0 H MET A 21 8.137 3.583 -3.016 1.00 0.27 H new ATOM 0 HA MET A 21 6.234 4.784 -1.211 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.114 5.638 -3.387 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.737 6.681 -3.093 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.175 7.637 -1.608 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.529 6.400 -0.549 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.519 7.132 -0.182 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.980 8.027 -0.185 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.234 6.698 0.970 1.00 1.66 H new ATOM 320 N LYS A 22 5.331 3.939 -4.218 1.00 0.28 N ATOM 321 CA LYS A 22 4.194 3.840 -5.133 1.00 0.35 C ATOM 322 C LYS A 22 3.010 3.103 -4.504 1.00 0.32 C ATOM 323 O LYS A 22 1.871 3.561 -4.580 1.00 0.47 O ATOM 324 CB LYS A 22 4.621 3.127 -6.418 1.00 0.45 C ATOM 325 CG LYS A 22 3.847 3.570 -7.649 1.00 0.58 C ATOM 326 CD LYS A 22 3.640 2.419 -8.620 1.00 1.33 C ATOM 327 CE LYS A 22 2.553 2.735 -9.635 1.00 1.62 C ATOM 328 NZ LYS A 22 2.874 3.951 -10.432 1.00 2.35 N ATOM 0 H LYS A 22 6.149 3.401 -4.504 1.00 0.28 H new ATOM 0 HA LYS A 22 3.868 4.855 -5.360 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.684 3.303 -6.585 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.493 2.053 -6.286 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.880 3.971 -7.347 1.00 0.58 H new ATOM 0 HG3 LYS A 22 4.385 4.376 -8.148 1.00 0.58 H new ATOM 0 HD2 LYS A 22 4.574 2.208 -9.140 1.00 1.33 H new ATOM 0 HD3 LYS A 22 3.372 1.519 -8.067 1.00 1.33 H new ATOM 0 HE2 LYS A 22 2.424 1.885 -10.305 1.00 1.62 H new ATOM 0 HE3 LYS A 22 1.604 2.880 -9.118 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 2.171 4.065 -11.190 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 2.855 4.787 -9.813 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 3.821 3.852 -10.851 1.00 2.35 H new ATOM 342 N TYR A 23 3.285 1.952 -3.907 1.00 0.24 N ATOM 343 CA TYR A 23 2.243 1.132 -3.288 1.00 0.23 C ATOM 344 C TYR A 23 1.509 1.866 -2.172 1.00 0.25 C ATOM 345 O TYR A 23 0.359 1.555 -1.862 1.00 0.33 O ATOM 346 CB TYR A 23 2.859 -0.137 -2.709 1.00 0.25 C ATOM 347 CG TYR A 23 3.150 -1.198 -3.737 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.791 -0.881 -4.925 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.790 -2.517 -3.514 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.064 -1.855 -5.867 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.058 -3.496 -4.445 1.00 1.18 C ATOM 352 CZ TYR A 23 3.696 -3.162 -5.622 1.00 0.36 C ATOM 353 OH TYR A 23 3.966 -4.136 -6.556 1.00 0.44 O ATOM 0 H TYR A 23 4.224 1.560 -3.836 1.00 0.24 H new ATOM 0 HA TYR A 23 1.522 0.894 -4.070 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.785 0.122 -2.196 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.183 -0.548 -1.959 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.081 0.141 -5.117 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.290 -2.782 -2.594 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.562 -1.595 -6.789 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.770 -4.519 -4.255 1.00 1.18 H new ATOM 0 HH TYR A 23 3.643 -5.001 -6.229 1.00 0.44 H new ATOM 363 N ARG A 24 2.192 2.808 -1.546 1.00 0.25 N ATOM 364 CA ARG A 24 1.615 3.554 -0.426 1.00 0.29 C ATOM 365 C ARG A 24 0.525 4.526 -0.864 1.00 0.31 C ATOM 366 O ARG A 24 -0.617 4.438 -0.415 1.00 0.32 O ATOM 367 CB ARG A 24 2.704 4.333 0.325 1.00 0.35 C ATOM 368 CG ARG A 24 4.112 3.805 0.114 1.00 0.36 C ATOM 369 CD ARG A 24 5.085 4.395 1.120 1.00 0.31 C ATOM 370 NE ARG A 24 6.444 3.896 0.921 1.00 0.36 N ATOM 371 CZ ARG A 24 7.543 4.602 1.190 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.451 5.827 1.694 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.738 4.074 0.967 1.00 0.47 N ATOM 0 H ARG A 24 3.145 3.079 -1.788 1.00 0.25 H new ATOM 0 HA ARG A 24 1.161 2.812 0.231 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.669 5.376 0.011 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.478 4.314 1.391 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.111 2.719 0.201 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.443 4.043 -0.897 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.081 5.482 1.035 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.754 4.154 2.130 1.00 0.31 H new ATOM 0 HE ARG A 24 6.559 2.951 0.554 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.535 6.235 1.878 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.297 6.360 1.897 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.816 3.129 0.590 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.580 4.612 1.172 1.00 0.47 H new ATOM 387 N LEU A 25 0.892 5.477 -1.705 1.00 0.32 N ATOM 388 CA LEU A 25 -0.046 6.494 -2.165 1.00 0.37 C ATOM 389 C LEU A 25 -0.712 6.133 -3.487 1.00 0.36 C ATOM 390 O LEU A 25 -1.894 6.410 -3.694 1.00 0.39 O ATOM 391 CB LEU A 25 0.689 7.824 -2.311 1.00 0.42 C ATOM 392 CG LEU A 25 1.620 8.197 -1.145 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.065 7.706 0.191 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.020 7.642 -1.376 1.00 0.42 C ATOM 0 H LEU A 25 1.834 5.569 -2.086 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.838 6.567 -1.419 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.277 7.795 -3.228 1.00 0.42 H new ATOM 0 HB3 LEU A 25 -0.050 8.616 -2.431 1.00 0.42 H new ATOM 0 HG LEU A 25 1.678 9.285 -1.104 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.747 7.986 0.994 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.090 8.160 0.369 1.00 0.42 H new ATOM 0 HD13 LEU A 25 0.961 6.621 0.165 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.663 7.917 -0.540 1.00 0.42 H new ATOM 0 HD22 LEU A 25 2.972 6.556 -1.455 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.428 8.056 -2.298 1.00 0.42 H new ATOM 406 N ASN A 26 0.060 5.558 -4.394 1.00 0.34 N ATOM 407 CA ASN A 26 -0.443 5.210 -5.717 1.00 0.36 C ATOM 408 C ASN A 26 -1.411 4.027 -5.690 1.00 0.32 C ATOM 409 O ASN A 26 -2.404 4.023 -6.418 1.00 0.38 O ATOM 410 CB ASN A 26 0.732 4.916 -6.640 1.00 0.37 C ATOM 411 CG ASN A 26 0.447 5.293 -8.081 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.031 4.457 -8.883 1.00 1.22 O ATOM 413 ND2 ASN A 26 0.669 6.559 -8.416 1.00 1.28 N ATOM 0 H ASN A 26 1.040 5.321 -4.240 1.00 0.34 H new ATOM 0 HA ASN A 26 -1.009 6.063 -6.091 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.609 5.462 -6.292 1.00 0.37 H new ATOM 0 HB3 ASN A 26 0.975 3.855 -6.587 1.00 0.37 H new ATOM 0 HD21 ASN A 26 0.494 6.872 -9.371 1.00 1.28 H new ATOM 0 HD22 ASN A 26 1.014 7.218 -7.718 1.00 1.28 H new ATOM 420 N LEU A 27 -1.137 3.029 -4.856 1.00 0.27 N ATOM 421 CA LEU A 27 -2.019 1.866 -4.768 1.00 0.27 C ATOM 422 C LEU A 27 -3.001 2.023 -3.603 1.00 0.25 C ATOM 423 O LEU A 27 -3.915 2.843 -3.673 1.00 0.28 O ATOM 424 CB LEU A 27 -1.205 0.574 -4.637 1.00 0.29 C ATOM 425 CG LEU A 27 -0.763 -0.048 -5.962 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.231 0.856 -6.673 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.162 -1.425 -5.728 1.00 1.05 C ATOM 0 H LEU A 27 -0.325 2.999 -4.239 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.597 1.802 -5.690 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.319 0.780 -4.036 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.799 -0.158 -4.089 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.640 -0.159 -6.600 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.533 0.396 -7.614 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -0.234 1.821 -6.874 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.108 1.001 -6.042 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.147 -1.854 -6.681 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.704 -1.337 -5.071 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.906 -2.072 -5.263 1.00 1.05 H new ATOM 439 N CYS A 28 -2.819 1.250 -2.531 1.00 0.25 N ATOM 440 CA CYS A 28 -3.703 1.340 -1.381 1.00 0.23 C ATOM 441 C CYS A 28 -3.150 2.323 -0.362 1.00 0.22 C ATOM 442 O CYS A 28 -1.937 2.452 -0.205 1.00 0.22 O ATOM 443 CB CYS A 28 -3.812 -0.024 -0.736 1.00 0.25 C ATOM 444 SG CYS A 28 -2.230 -0.576 -0.064 1.00 0.50 S ATOM 0 H CYS A 28 -2.072 0.561 -2.441 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.682 1.685 -1.713 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.554 0.009 0.062 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.167 -0.746 -1.471 1.00 0.25 H new ATOM 449 N LYS A 29 -4.043 2.988 0.345 1.00 0.24 N ATOM 450 CA LYS A 29 -3.649 3.934 1.370 1.00 0.27 C ATOM 451 C LYS A 29 -3.334 3.230 2.683 1.00 0.27 C ATOM 452 O LYS A 29 -2.246 3.359 3.232 1.00 0.30 O ATOM 453 CB LYS A 29 -4.746 4.977 1.580 1.00 0.33 C ATOM 454 CG LYS A 29 -5.023 5.816 0.343 1.00 0.31 C ATOM 455 CD LYS A 29 -4.685 7.281 0.572 1.00 0.81 C ATOM 456 CE LYS A 29 -3.183 7.505 0.637 1.00 0.97 C ATOM 457 NZ LYS A 29 -2.733 7.859 2.012 1.00 1.30 N ATOM 0 H LYS A 29 -5.051 2.890 0.227 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.742 4.435 1.031 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.664 4.473 1.882 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.460 5.635 2.400 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.439 5.434 -0.494 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -6.074 5.723 0.068 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.109 7.883 -0.232 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -5.145 7.620 1.500 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.667 6.603 0.307 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -2.905 8.302 -0.052 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -1.794 7.447 2.187 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -2.680 8.894 2.104 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -3.410 7.484 2.706 1.00 1.30 H new ATOM 471 N LYS A 30 -4.326 2.518 3.200 1.00 0.27 N ATOM 472 CA LYS A 30 -4.195 1.827 4.475 1.00 0.31 C ATOM 473 C LYS A 30 -3.520 0.459 4.378 1.00 0.29 C ATOM 474 O LYS A 30 -2.572 0.181 5.109 1.00 0.31 O ATOM 475 CB LYS A 30 -5.568 1.660 5.117 1.00 0.36 C ATOM 476 CG LYS A 30 -5.528 0.862 6.406 1.00 0.46 C ATOM 477 CD LYS A 30 -5.027 1.706 7.564 1.00 0.57 C ATOM 478 CE LYS A 30 -5.993 1.679 8.737 1.00 1.03 C ATOM 479 NZ LYS A 30 -6.943 2.825 8.701 1.00 1.66 N ATOM 0 H LYS A 30 -5.236 2.404 2.753 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.546 2.453 5.087 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.990 2.644 5.319 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.235 1.166 4.411 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.525 0.485 6.633 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.880 -0.005 6.279 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.052 1.340 7.886 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -4.887 2.734 7.231 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.552 0.743 8.725 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -5.431 1.703 9.671 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.687 3.511 9.440 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -6.896 3.285 7.770 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -7.910 2.480 8.869 1.00 1.66 H new ATOM 493 N THR A 31 -4.051 -0.417 3.530 1.00 0.28 N ATOM 494 CA THR A 31 -3.523 -1.775 3.418 1.00 0.32 C ATOM 495 C THR A 31 -2.005 -1.808 3.281 1.00 0.30 C ATOM 496 O THR A 31 -1.360 -2.768 3.703 1.00 0.37 O ATOM 497 CB THR A 31 -4.168 -2.511 2.251 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.578 -2.533 2.387 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.695 -3.939 2.138 1.00 0.54 C ATOM 0 H THR A 31 -4.839 -0.215 2.915 1.00 0.28 H new ATOM 0 HA THR A 31 -3.775 -2.282 4.349 1.00 0.32 H new ATOM 0 HB THR A 31 -3.874 -1.966 1.354 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.949 -3.252 1.834 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.185 -4.419 1.291 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.615 -3.954 1.989 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.942 -4.478 3.053 1.00 0.54 H new ATOM 507 N CYS A 32 -1.438 -0.769 2.696 1.00 0.24 N ATOM 508 CA CYS A 32 0.017 -0.711 2.519 1.00 0.26 C ATOM 509 C CYS A 32 0.702 -0.344 3.831 1.00 0.24 C ATOM 510 O CYS A 32 1.911 -0.516 3.986 1.00 0.26 O ATOM 511 CB CYS A 32 0.405 0.285 1.417 1.00 0.31 C ATOM 512 SG CYS A 32 2.185 0.671 1.335 1.00 0.89 S ATOM 0 H CYS A 32 -1.946 0.039 2.337 1.00 0.24 H new ATOM 0 HA CYS A 32 0.355 -1.701 2.212 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.089 -0.117 0.454 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.148 1.212 1.572 1.00 0.31 H new ATOM 517 N GLY A 33 -0.085 0.149 4.775 1.00 0.24 N ATOM 518 CA GLY A 33 0.447 0.524 6.072 1.00 0.29 C ATOM 519 C GLY A 33 0.948 1.958 6.124 1.00 0.35 C ATOM 520 O GLY A 33 2.050 2.215 6.609 1.00 0.46 O ATOM 0 H GLY A 33 -1.088 0.297 4.667 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.327 0.389 6.827 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.265 -0.149 6.330 1.00 0.29 H new ATOM 524 N THR A 34 0.138 2.896 5.638 1.00 0.34 N ATOM 525 CA THR A 34 0.517 4.308 5.652 1.00 0.44 C ATOM 526 C THR A 34 -0.654 5.197 6.063 1.00 0.52 C ATOM 527 O THR A 34 -0.463 6.209 6.738 1.00 0.68 O ATOM 528 CB THR A 34 1.051 4.748 4.285 1.00 0.51 C ATOM 529 OG1 THR A 34 1.192 6.156 4.234 1.00 1.06 O ATOM 530 CG2 THR A 34 0.174 4.336 3.127 1.00 0.54 C ATOM 0 H THR A 34 -0.778 2.707 5.232 1.00 0.34 H new ATOM 0 HA THR A 34 1.310 4.421 6.392 1.00 0.44 H new ATOM 0 HB THR A 34 2.012 4.245 4.182 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.535 6.419 3.355 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.617 4.683 2.194 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.086 3.250 3.105 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.816 4.778 3.245 1.00 0.54 H new ATOM 538 N CYS A 35 -1.863 4.822 5.657 1.00 0.49 N ATOM 539 CA CYS A 35 -3.050 5.603 5.995 1.00 0.62 C ATOM 540 C CYS A 35 -3.304 5.582 7.499 1.00 0.95 C ATOM 541 O CYS A 35 -3.554 6.663 8.071 1.00 1.71 O ATOM 542 CB CYS A 35 -4.279 5.075 5.254 1.00 1.04 C ATOM 543 SG CYS A 35 -5.727 6.178 5.345 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.249 4.484 8.092 1.00 1.64 O ATOM 0 H CYS A 35 -2.047 3.989 5.098 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.869 6.632 5.684 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.020 4.917 4.207 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.549 4.102 5.665 1.00 1.04 H new TER 549 CYS A 35