USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=11 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 156:sc= -0.0514 (180deg=-0.252) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 160:sc= -4.33! USER MOD Single : A 14 GLN : amide:sc= -1.49 K(o=-1.5,f=-0.97) 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 149:sc= -0.29 (180deg=-1.03) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.03 X(o=-3,f=-3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 1.02 (180deg=1.01) USER MOD Single : A 31 THR OG1 : rot -139:sc= -1.41 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -11.877 8.699 3.518 1.00 2.43 N ATOM 2 CA ALA A 2 -11.874 8.092 2.162 1.00 1.90 C ATOM 3 C ALA A 2 -10.586 7.315 1.913 1.00 1.44 C ATOM 4 O ALA A 2 -9.997 7.396 0.835 1.00 2.03 O ATOM 5 CB ALA A 2 -12.055 9.170 1.103 1.00 2.69 C ATOM 0 HA ALA A 2 -12.708 7.393 2.100 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -12.051 8.712 0.114 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -13.004 9.681 1.263 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -11.239 9.890 1.173 1.00 2.69 H new ATOM 13 N CYS A 3 -10.152 6.561 2.918 1.00 0.88 N ATOM 14 CA CYS A 3 -8.932 5.769 2.807 1.00 0.81 C ATOM 15 C CYS A 3 -9.254 4.318 2.462 1.00 0.58 C ATOM 16 O CYS A 3 -9.867 3.602 3.254 1.00 0.52 O ATOM 17 CB CYS A 3 -8.137 5.834 4.113 1.00 1.15 C ATOM 18 SG CYS A 3 -6.350 6.104 3.881 1.00 1.56 S ATOM 0 H CYS A 3 -10.626 6.482 3.818 1.00 0.88 H new ATOM 0 HA CYS A 3 -8.328 6.187 2.002 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -8.538 6.637 4.731 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -8.285 4.905 4.663 1.00 1.15 H new ATOM 23 N LYS A 4 -8.834 3.891 1.276 1.00 0.55 N ATOM 24 CA LYS A 4 -9.075 2.525 0.824 1.00 0.36 C ATOM 25 C LYS A 4 -7.818 1.931 0.200 1.00 0.31 C ATOM 26 O LYS A 4 -6.762 2.563 0.186 1.00 0.47 O ATOM 27 CB LYS A 4 -10.224 2.492 -0.185 1.00 0.48 C ATOM 28 CG LYS A 4 -11.589 2.289 0.453 1.00 0.75 C ATOM 29 CD LYS A 4 -12.053 0.847 0.329 1.00 1.06 C ATOM 30 CE LYS A 4 -11.439 -0.031 1.407 1.00 1.86 C ATOM 31 NZ LYS A 4 -12.115 -1.354 1.499 1.00 2.42 N ATOM 0 H LYS A 4 -8.325 4.471 0.610 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.348 1.925 1.692 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -10.230 3.426 -0.747 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.044 1.690 -0.901 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.545 2.569 1.506 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.316 2.948 -0.022 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -13.140 0.806 0.401 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -11.783 0.460 -0.654 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -10.380 -0.179 1.195 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -11.504 0.477 2.369 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -11.666 -1.922 2.246 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.120 -1.215 1.727 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -12.031 -1.851 0.589 1.00 2.42 H new ATOM 45 N ASP A 5 -7.937 0.709 -0.309 1.00 0.20 N ATOM 46 CA ASP A 5 -6.811 0.030 -0.925 1.00 0.25 C ATOM 47 C ASP A 5 -7.116 -0.356 -2.366 1.00 0.23 C ATOM 48 O ASP A 5 -8.140 -0.975 -2.655 1.00 0.26 O ATOM 49 CB ASP A 5 -6.440 -1.214 -0.120 1.00 0.32 C ATOM 50 CG ASP A 5 -7.561 -2.235 -0.080 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.712 -1.866 -0.395 1.00 1.24 O ATOM 52 OD2 ASP A 5 -7.287 -3.404 0.265 1.00 1.11 O ATOM 0 H ASP A 5 -8.804 0.171 -0.305 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.968 0.721 -0.931 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.551 -1.672 -0.554 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.183 -0.921 0.898 1.00 0.32 H new ATOM 57 N TYR A 6 -6.211 0.013 -3.261 1.00 0.19 N ATOM 58 CA TYR A 6 -6.361 -0.292 -4.679 1.00 0.20 C ATOM 59 C TYR A 6 -6.141 -1.781 -4.954 1.00 0.19 C ATOM 60 O TYR A 6 -6.401 -2.258 -6.058 1.00 0.23 O ATOM 61 CB TYR A 6 -5.375 0.539 -5.504 1.00 0.20 C ATOM 62 CG TYR A 6 -5.961 1.074 -6.792 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.981 2.016 -6.774 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.493 0.636 -8.025 1.00 1.37 C ATOM 65 CE1 TYR A 6 -7.520 2.507 -7.948 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.026 1.123 -9.203 1.00 1.54 C ATOM 67 CZ TYR A 6 -7.039 2.058 -9.160 1.00 0.94 C ATOM 68 OH TYR A 6 -7.573 2.544 -10.331 1.00 1.21 O ATOM 0 H TYR A 6 -5.361 0.527 -3.030 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.381 -0.039 -4.970 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -5.024 1.375 -4.900 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.504 -0.073 -5.738 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.359 2.371 -5.827 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.700 -0.097 -8.063 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -8.314 3.239 -7.916 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.651 0.773 -10.153 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.122 2.126 -11.094 1.00 1.21 H new ATOM 78 N LEU A 7 -5.660 -2.511 -3.948 1.00 0.18 N ATOM 79 CA LEU A 7 -5.409 -3.941 -4.099 1.00 0.19 C ATOM 80 C LEU A 7 -5.747 -4.691 -2.815 1.00 0.20 C ATOM 81 O LEU A 7 -6.080 -4.076 -1.802 1.00 0.20 O ATOM 82 CB LEU A 7 -3.951 -4.181 -4.489 1.00 0.18 C ATOM 83 CG LEU A 7 -3.671 -4.072 -5.987 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.278 -3.525 -6.227 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.842 -5.422 -6.671 1.00 0.21 C ATOM 0 H LEU A 7 -5.438 -2.137 -3.025 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.053 -4.321 -4.892 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.324 -3.462 -3.962 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.655 -5.173 -4.148 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.394 -3.380 -6.419 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.095 -3.454 -7.299 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.193 -2.535 -5.778 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.543 -4.192 -5.777 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.637 -5.319 -7.737 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.147 -6.141 -6.236 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.864 -5.774 -6.530 1.00 0.21 H new ATOM 97 N PRO A 8 -5.662 -6.032 -2.833 1.00 0.21 N ATOM 98 CA PRO A 8 -5.952 -6.852 -1.672 1.00 0.23 C ATOM 99 C PRO A 8 -4.756 -6.980 -0.745 1.00 0.21 C ATOM 100 O PRO A 8 -3.634 -6.610 -1.090 1.00 0.18 O ATOM 101 CB PRO A 8 -6.335 -8.189 -2.274 1.00 0.26 C ATOM 102 CG PRO A 8 -5.490 -8.290 -3.483 1.00 0.25 C ATOM 103 CD PRO A 8 -5.251 -6.875 -3.977 1.00 0.22 C ATOM 0 HA PRO A 8 -6.735 -6.424 -1.046 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.142 -9.009 -1.582 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.395 -8.226 -2.524 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.545 -8.783 -3.253 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.983 -8.888 -4.249 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.205 -6.713 -4.239 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.840 -6.657 -4.868 1.00 0.22 H new ATOM 111 N LYS A 9 -5.021 -7.493 0.436 1.00 0.23 N ATOM 112 CA LYS A 9 -3.996 -7.674 1.462 1.00 0.23 C ATOM 113 C LYS A 9 -2.777 -8.422 0.924 1.00 0.22 C ATOM 114 O LYS A 9 -1.677 -8.299 1.464 1.00 0.22 O ATOM 115 CB LYS A 9 -4.577 -8.429 2.658 1.00 0.26 C ATOM 116 CG LYS A 9 -5.942 -7.921 3.095 1.00 0.30 C ATOM 117 CD LYS A 9 -5.957 -7.544 4.569 1.00 1.00 C ATOM 118 CE LYS A 9 -7.179 -8.108 5.277 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.156 -9.596 5.324 1.00 2.12 N ATOM 0 H LYS A 9 -5.951 -7.799 0.721 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.669 -6.683 1.776 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.656 -9.486 2.406 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.885 -8.352 3.496 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.217 -7.054 2.495 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.693 -8.689 2.908 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.053 -7.917 5.050 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -5.947 -6.459 4.668 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.225 -7.713 6.292 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -8.081 -7.775 4.764 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.737 -9.927 6.121 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.538 -9.977 4.435 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -6.177 -9.924 5.449 1.00 2.12 H new ATOM 133 N SER A 10 -2.978 -9.206 -0.128 1.00 0.22 N ATOM 134 CA SER A 10 -1.893 -9.980 -0.720 1.00 0.23 C ATOM 135 C SER A 10 -0.964 -9.109 -1.566 1.00 0.22 C ATOM 136 O SER A 10 0.180 -9.484 -1.824 1.00 0.24 O ATOM 137 CB SER A 10 -2.462 -11.114 -1.576 1.00 0.27 C ATOM 138 OG SER A 10 -1.808 -12.340 -1.299 1.00 1.24 O ATOM 0 H SER A 10 -3.881 -9.323 -0.588 1.00 0.22 H new ATOM 0 HA SER A 10 -1.305 -10.396 0.098 1.00 0.23 H new ATOM 0 HB2 SER A 10 -3.530 -11.217 -1.385 1.00 0.27 H new ATOM 0 HB3 SER A 10 -2.349 -10.869 -2.632 1.00 0.27 H new ATOM 0 HG SER A 10 -2.191 -13.048 -1.857 1.00 1.24 H new ATOM 144 N GLU A 11 -1.456 -7.955 -2.010 1.00 0.23 N ATOM 145 CA GLU A 11 -0.659 -7.059 -2.838 1.00 0.26 C ATOM 146 C GLU A 11 -0.058 -5.933 -2.020 1.00 0.26 C ATOM 147 O GLU A 11 1.071 -5.505 -2.257 1.00 0.30 O ATOM 148 CB GLU A 11 -1.549 -6.456 -3.915 1.00 0.31 C ATOM 149 CG GLU A 11 -1.336 -7.034 -5.302 1.00 0.38 C ATOM 150 CD GLU A 11 -0.622 -6.073 -6.233 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.147 -5.224 -5.734 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.831 -6.169 -7.460 1.00 1.31 O ATOM 0 H GLU A 11 -2.399 -7.621 -1.810 1.00 0.23 H new ATOM 0 HA GLU A 11 0.153 -7.637 -3.279 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.591 -6.601 -3.631 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.375 -5.381 -3.952 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.757 -7.954 -5.223 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.301 -7.301 -5.732 1.00 0.38 H new ATOM 159 N CYS A 12 -0.833 -5.445 -1.073 1.00 0.26 N ATOM 160 CA CYS A 12 -0.401 -4.353 -0.229 1.00 0.30 C ATOM 161 C CYS A 12 0.122 -4.875 1.095 1.00 0.24 C ATOM 162 O CYS A 12 -0.638 -5.351 1.939 1.00 0.28 O ATOM 163 CB CYS A 12 -1.561 -3.391 -0.019 1.00 0.46 C ATOM 164 SG CYS A 12 -1.674 -2.093 -1.271 1.00 0.80 S ATOM 0 H CYS A 12 -1.771 -5.791 -0.869 1.00 0.26 H new ATOM 0 HA CYS A 12 0.416 -3.820 -0.717 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.492 -3.957 -0.012 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.462 -2.927 0.963 1.00 0.46 H new ATOM 169 N THR A 13 1.432 -4.791 1.262 1.00 0.22 N ATOM 170 CA THR A 13 2.080 -5.262 2.473 1.00 0.20 C ATOM 171 C THR A 13 2.790 -4.112 3.170 1.00 0.22 C ATOM 172 O THR A 13 3.361 -3.243 2.514 1.00 0.23 O ATOM 173 CB THR A 13 3.076 -6.377 2.126 1.00 0.19 C ATOM 174 OG1 THR A 13 3.887 -6.007 1.028 1.00 0.19 O ATOM 175 CG2 THR A 13 2.401 -7.684 1.763 1.00 0.21 C ATOM 0 H THR A 13 2.070 -4.399 0.569 1.00 0.22 H new ATOM 0 HA THR A 13 1.326 -5.661 3.151 1.00 0.20 H new ATOM 0 HB THR A 13 3.671 -6.520 3.028 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.699 -6.556 1.021 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.158 -8.432 1.528 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.799 -8.029 2.604 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.759 -7.533 0.895 1.00 0.21 H new ATOM 183 N GLN A 14 2.762 -4.110 4.501 1.00 0.29 N ATOM 184 CA GLN A 14 3.425 -3.059 5.269 1.00 0.33 C ATOM 185 C GLN A 14 4.840 -2.854 4.742 1.00 0.28 C ATOM 186 O GLN A 14 5.384 -1.750 4.780 1.00 0.31 O ATOM 187 CB GLN A 14 3.444 -3.416 6.756 1.00 0.42 C ATOM 188 CG GLN A 14 2.087 -3.269 7.428 1.00 0.72 C ATOM 189 CD GLN A 14 1.144 -4.413 7.103 1.00 0.88 C ATOM 190 OE1 GLN A 14 1.164 -5.453 7.761 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.310 -4.228 6.082 1.00 0.77 N ATOM 0 H GLN A 14 2.292 -4.817 5.066 1.00 0.29 H new ATOM 0 HA GLN A 14 2.871 -2.128 5.154 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.789 -4.443 6.871 1.00 0.42 H new ATOM 0 HB3 GLN A 14 4.165 -2.778 7.266 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.225 -3.213 8.508 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.632 -2.329 7.116 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.326 -3.350 5.563 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.345 -4.964 5.819 1.00 0.77 H new ATOM 200 N PHE A 15 5.405 -3.932 4.210 1.00 0.25 N ATOM 201 CA PHE A 15 6.731 -3.904 3.620 1.00 0.26 C ATOM 202 C PHE A 15 6.793 -2.919 2.460 1.00 0.22 C ATOM 203 O PHE A 15 7.789 -2.221 2.272 1.00 0.24 O ATOM 204 CB PHE A 15 7.097 -5.307 3.133 1.00 0.29 C ATOM 205 CG PHE A 15 8.041 -6.032 4.044 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.394 -5.739 4.020 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.583 -7.001 4.922 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.275 -6.398 4.852 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.461 -7.666 5.758 1.00 1.17 C ATOM 210 CZ PHE A 15 9.809 -7.363 5.724 1.00 0.52 C ATOM 0 H PHE A 15 4.955 -4.847 4.177 1.00 0.25 H new ATOM 0 HA PHE A 15 7.444 -3.578 4.378 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.185 -5.895 3.026 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.546 -5.233 2.143 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.764 -4.985 3.341 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.530 -7.239 4.954 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.328 -6.160 4.822 1.00 1.29 H new ATOM 0 HE2 PHE A 15 8.094 -8.421 6.437 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.496 -7.879 6.378 1.00 0.52 H new ATOM 220 N ARG A 16 5.721 -2.875 1.682 1.00 0.19 N ATOM 221 CA ARG A 16 5.640 -1.987 0.531 1.00 0.20 C ATOM 222 C ARG A 16 5.837 -0.533 0.935 1.00 0.17 C ATOM 223 O ARG A 16 6.605 0.185 0.306 1.00 0.19 O ATOM 224 CB ARG A 16 4.298 -2.171 -0.180 1.00 0.32 C ATOM 225 CG ARG A 16 3.963 -3.621 -0.455 1.00 0.24 C ATOM 226 CD ARG A 16 4.977 -4.263 -1.388 1.00 0.40 C ATOM 227 NE ARG A 16 4.885 -5.721 -1.373 1.00 0.78 N ATOM 228 CZ ARG A 16 5.880 -6.532 -1.726 1.00 0.89 C ATOM 229 NH1 ARG A 16 7.043 -6.035 -2.129 1.00 1.49 N ATOM 230 NH2 ARG A 16 5.710 -7.847 -1.677 1.00 1.39 N ATOM 0 H ARG A 16 4.890 -3.448 1.828 1.00 0.19 H new ATOM 0 HA ARG A 16 6.445 -2.249 -0.156 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.508 -1.732 0.429 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.315 -1.624 -1.123 1.00 0.32 H new ATOM 0 HG2 ARG A 16 3.932 -4.172 0.485 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.969 -3.688 -0.896 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.817 -3.900 -2.403 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.982 -3.960 -1.096 1.00 0.40 H new ATOM 0 HE ARG A 16 4.006 -6.143 -1.074 1.00 0.78 H new ATOM 0 HH11 ARG A 16 7.179 -5.025 -2.170 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.800 -6.663 -2.398 1.00 1.49 H new ATOM 0 HH21 ARG A 16 4.818 -8.235 -1.369 1.00 1.39 H new ATOM 0 HH22 ARG A 16 6.471 -8.470 -1.947 1.00 1.39 H new ATOM 244 N CYS A 17 5.151 -0.098 1.983 1.00 0.24 N ATOM 245 CA CYS A 17 5.283 1.280 2.440 1.00 0.33 C ATOM 246 C CYS A 17 6.663 1.534 3.029 1.00 0.34 C ATOM 247 O CYS A 17 7.134 2.669 3.071 1.00 0.45 O ATOM 248 CB CYS A 17 4.209 1.619 3.466 1.00 0.48 C ATOM 249 SG CYS A 17 2.617 2.111 2.734 1.00 0.58 S ATOM 0 H CYS A 17 4.505 -0.670 2.527 1.00 0.24 H new ATOM 0 HA CYS A 17 5.154 1.926 1.572 1.00 0.33 H new ATOM 0 HB2 CYS A 17 4.050 0.754 4.110 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.570 2.427 4.102 1.00 0.48 H new ATOM 254 N ARG A 18 7.305 0.475 3.490 1.00 0.30 N ATOM 255 CA ARG A 18 8.633 0.593 4.078 1.00 0.40 C ATOM 256 C ARG A 18 9.654 1.053 3.069 1.00 0.41 C ATOM 257 O ARG A 18 10.477 1.930 3.332 1.00 0.51 O ATOM 258 CB ARG A 18 9.112 -0.768 4.590 1.00 0.45 C ATOM 259 CG ARG A 18 9.586 -0.746 6.034 1.00 0.60 C ATOM 260 CD ARG A 18 10.916 -1.464 6.198 1.00 1.08 C ATOM 261 NE ARG A 18 10.740 -2.858 6.598 1.00 1.48 N ATOM 262 CZ ARG A 18 11.749 -3.693 6.839 1.00 2.14 C ATOM 263 NH1 ARG A 18 13.005 -3.280 6.721 1.00 2.62 N ATOM 264 NH2 ARG A 18 11.501 -4.946 7.198 1.00 2.87 N ATOM 0 H ARG A 18 6.932 -0.474 3.470 1.00 0.30 H new ATOM 0 HA ARG A 18 8.547 1.320 4.886 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.300 -1.488 4.495 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.926 -1.119 3.955 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.686 0.286 6.369 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.837 -1.217 6.671 1.00 0.60 H new ATOM 0 HD2 ARG A 18 11.468 -1.423 5.259 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.518 -0.946 6.945 1.00 1.08 H new ATOM 0 HE ARG A 18 9.789 -3.212 6.699 1.00 1.48 H new ATOM 0 HH11 ARG A 18 13.202 -2.318 6.444 1.00 2.62 H new ATOM 0 HH12 ARG A 18 13.773 -3.924 6.907 1.00 2.62 H new ATOM 0 HH21 ARG A 18 10.538 -5.269 7.289 1.00 2.87 H new ATOM 0 HH22 ARG A 18 12.273 -5.586 7.383 1.00 2.87 H new ATOM 278 N THR A 19 9.642 0.373 1.950 1.00 0.36 N ATOM 279 CA THR A 19 10.611 0.598 0.908 1.00 0.41 C ATOM 280 C THR A 19 10.006 1.105 -0.408 1.00 0.38 C ATOM 281 O THR A 19 10.660 1.835 -1.153 1.00 0.59 O ATOM 282 CB THR A 19 11.341 -0.724 0.740 1.00 0.48 C ATOM 283 OG1 THR A 19 12.203 -0.713 -0.384 1.00 0.56 O ATOM 284 CG2 THR A 19 10.396 -1.896 0.616 1.00 0.46 C ATOM 0 H THR A 19 8.959 -0.353 1.736 1.00 0.36 H new ATOM 0 HA THR A 19 11.289 1.403 1.191 1.00 0.41 H new ATOM 0 HB THR A 19 11.932 -0.845 1.648 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.655 -1.579 -0.458 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.970 -2.815 0.498 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.781 -1.964 1.514 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.754 -1.755 -0.253 1.00 0.46 H new ATOM 292 N SER A 20 8.771 0.707 -0.703 1.00 0.33 N ATOM 293 CA SER A 20 8.110 1.118 -1.946 1.00 0.32 C ATOM 294 C SER A 20 7.106 2.250 -1.719 1.00 0.28 C ATOM 295 O SER A 20 6.146 2.103 -0.964 1.00 0.42 O ATOM 296 CB SER A 20 7.403 -0.079 -2.585 1.00 0.35 C ATOM 297 OG SER A 20 8.339 -1.030 -3.062 1.00 0.73 O ATOM 0 H SER A 20 8.207 0.104 -0.104 1.00 0.33 H new ATOM 0 HA SER A 20 8.884 1.492 -2.616 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.744 -0.548 -1.855 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.775 0.262 -3.408 1.00 0.35 H new ATOM 0 HG SER A 20 7.862 -1.786 -3.464 1.00 0.73 H new ATOM 303 N MET A 21 7.331 3.378 -2.388 1.00 0.27 N ATOM 304 CA MET A 21 6.447 4.537 -2.268 1.00 0.25 C ATOM 305 C MET A 21 5.185 4.370 -3.115 1.00 0.25 C ATOM 306 O MET A 21 4.093 4.767 -2.709 1.00 0.38 O ATOM 307 CB MET A 21 7.183 5.809 -2.695 1.00 0.35 C ATOM 308 CG MET A 21 8.391 6.138 -1.834 1.00 0.42 C ATOM 309 SD MET A 21 9.899 5.345 -2.422 1.00 0.95 S ATOM 310 CE MET A 21 10.102 6.141 -4.014 1.00 1.66 C ATOM 0 H MET A 21 8.119 3.515 -3.020 1.00 0.27 H new ATOM 0 HA MET A 21 6.150 4.618 -1.222 1.00 0.25 H new ATOM 0 HB2 MET A 21 7.506 5.700 -3.731 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.487 6.648 -2.664 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.536 7.218 -1.816 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.197 5.825 -0.808 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.163 6.213 -4.252 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.597 5.554 -4.781 1.00 1.66 H new ATOM 0 HE3 MET A 21 9.669 7.141 -3.979 1.00 1.66 H new ATOM 320 N LYS A 22 5.350 3.799 -4.303 1.00 0.28 N ATOM 321 CA LYS A 22 4.237 3.594 -5.229 1.00 0.35 C ATOM 322 C LYS A 22 3.067 2.853 -4.578 1.00 0.32 C ATOM 323 O LYS A 22 1.913 3.257 -4.715 1.00 0.47 O ATOM 324 CB LYS A 22 4.723 2.817 -6.455 1.00 0.45 C ATOM 325 CG LYS A 22 3.700 2.736 -7.575 1.00 0.58 C ATOM 326 CD LYS A 22 3.759 3.960 -8.474 1.00 1.33 C ATOM 327 CE LYS A 22 3.194 3.667 -9.855 1.00 1.62 C ATOM 328 NZ LYS A 22 4.001 4.303 -10.932 1.00 2.35 N ATOM 0 H LYS A 22 6.249 3.467 -4.651 1.00 0.28 H new ATOM 0 HA LYS A 22 3.874 4.578 -5.527 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.629 3.288 -6.836 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.994 1.806 -6.149 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.879 1.839 -8.168 1.00 0.58 H new ATOM 0 HG3 LYS A 22 2.701 2.643 -7.150 1.00 0.58 H new ATOM 0 HD2 LYS A 22 3.199 4.776 -8.017 1.00 1.33 H new ATOM 0 HD3 LYS A 22 4.792 4.295 -8.566 1.00 1.33 H new ATOM 0 HE2 LYS A 22 3.163 2.589 -10.013 1.00 1.62 H new ATOM 0 HE3 LYS A 22 2.167 4.027 -9.911 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 3.583 4.079 -11.857 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 4.010 5.334 -10.796 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 4.975 3.941 -10.896 1.00 2.35 H new ATOM 342 N TYR A 23 3.369 1.760 -3.890 1.00 0.24 N ATOM 343 CA TYR A 23 2.341 0.948 -3.239 1.00 0.23 C ATOM 344 C TYR A 23 1.606 1.713 -2.144 1.00 0.25 C ATOM 345 O TYR A 23 0.486 1.362 -1.773 1.00 0.33 O ATOM 346 CB TYR A 23 2.974 -0.296 -2.625 1.00 0.25 C ATOM 347 CG TYR A 23 3.311 -1.371 -3.627 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.049 -1.079 -4.764 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.895 -2.678 -3.429 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.364 -2.065 -5.680 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.205 -3.670 -4.336 1.00 1.18 C ATOM 352 CZ TYR A 23 3.940 -3.359 -5.462 1.00 0.36 C ATOM 353 OH TYR A 23 4.251 -4.345 -6.370 1.00 0.44 O ATOM 0 H TYR A 23 4.320 1.412 -3.766 1.00 0.24 H new ATOM 0 HA TYR A 23 1.618 0.674 -4.007 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.884 -0.006 -2.099 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.293 -0.708 -1.881 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.383 -0.066 -4.936 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.318 -2.924 -2.550 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.939 -1.823 -6.562 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.875 -4.684 -4.166 1.00 1.18 H new ATOM 0 HH TYR A 23 3.878 -5.199 -6.066 1.00 0.44 H new ATOM 363 N ARG A 24 2.256 2.729 -1.604 1.00 0.25 N ATOM 364 CA ARG A 24 1.678 3.515 -0.513 1.00 0.29 C ATOM 365 C ARG A 24 0.647 4.528 -0.998 1.00 0.31 C ATOM 366 O ARG A 24 -0.507 4.507 -0.575 1.00 0.32 O ATOM 367 CB ARG A 24 2.777 4.261 0.250 1.00 0.35 C ATOM 368 CG ARG A 24 4.144 3.605 0.178 1.00 0.36 C ATOM 369 CD ARG A 24 5.138 4.296 1.097 1.00 0.31 C ATOM 370 NE ARG A 24 6.493 3.780 0.923 1.00 0.36 N ATOM 371 CZ ARG A 24 7.595 4.495 1.148 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.509 5.752 1.565 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.787 3.948 0.963 1.00 0.47 N ATOM 0 H ARG A 24 3.184 3.034 -1.898 1.00 0.25 H new ATOM 0 HA ARG A 24 1.173 2.804 0.141 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.852 5.275 -0.144 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.483 4.346 1.296 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.060 2.554 0.454 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.511 3.637 -0.848 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.130 5.368 0.899 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.829 4.161 2.133 1.00 0.31 H new ATOM 0 HE ARG A 24 6.603 2.815 0.611 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.595 6.178 1.716 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.357 6.292 1.735 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.861 2.980 0.649 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.631 4.494 1.135 1.00 0.47 H new ATOM 387 N LEU A 25 1.083 5.440 -1.847 1.00 0.32 N ATOM 388 CA LEU A 25 0.213 6.494 -2.349 1.00 0.37 C ATOM 389 C LEU A 25 -0.448 6.130 -3.674 1.00 0.36 C ATOM 390 O LEU A 25 -1.615 6.448 -3.903 1.00 0.39 O ATOM 391 CB LEU A 25 1.028 7.775 -2.518 1.00 0.42 C ATOM 392 CG LEU A 25 1.980 8.113 -1.355 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.394 7.685 -0.011 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.345 7.468 -1.571 1.00 0.42 C ATOM 0 H LEU A 25 2.037 5.474 -2.206 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.586 6.636 -1.622 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.615 7.694 -3.433 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.339 8.608 -2.654 1.00 0.42 H new ATOM 0 HG LEU A 25 2.105 9.196 -1.335 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.092 7.938 0.787 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.449 8.202 0.155 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.223 6.609 -0.015 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.002 7.719 -0.738 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.231 6.386 -1.629 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.779 7.838 -2.500 1.00 0.42 H new ATOM 406 N ASN A 26 0.312 5.500 -4.555 1.00 0.34 N ATOM 407 CA ASN A 26 -0.190 5.136 -5.874 1.00 0.36 C ATOM 408 C ASN A 26 -1.199 3.987 -5.822 1.00 0.32 C ATOM 409 O ASN A 26 -2.183 3.993 -6.563 1.00 0.38 O ATOM 410 CB ASN A 26 0.981 4.775 -6.779 1.00 0.37 C ATOM 411 CG ASN A 26 0.750 5.193 -8.218 1.00 0.54 C ATOM 412 OD1 ASN A 26 -0.016 4.561 -8.945 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.414 6.264 -8.637 1.00 1.28 N ATOM 0 H ASN A 26 1.280 5.229 -4.382 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.720 5.999 -6.277 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.886 5.254 -6.405 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.149 3.699 -6.739 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.299 6.593 -9.596 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.039 6.758 -8.000 1.00 1.28 H new ATOM 420 N LEU A 27 -0.967 3.007 -4.954 1.00 0.27 N ATOM 421 CA LEU A 27 -1.883 1.873 -4.839 1.00 0.27 C ATOM 422 C LEU A 27 -2.855 2.077 -3.673 1.00 0.25 C ATOM 423 O LEU A 27 -3.741 2.928 -3.749 1.00 0.28 O ATOM 424 CB LEU A 27 -1.108 0.561 -4.686 1.00 0.29 C ATOM 425 CG LEU A 27 -0.645 -0.076 -5.996 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.383 0.806 -6.686 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.076 -1.462 -5.738 1.00 1.05 C ATOM 0 H LEU A 27 -0.164 2.973 -4.326 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.467 1.812 -5.757 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.234 0.744 -4.061 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.736 -0.154 -4.155 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.507 -0.174 -6.656 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.700 0.335 -7.617 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -0.059 1.778 -6.903 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.246 0.938 -6.033 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.249 -1.903 -6.680 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.774 -1.386 -5.060 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.843 -2.092 -5.288 1.00 1.05 H new ATOM 439 N CYS A 28 -2.697 1.306 -2.595 1.00 0.25 N ATOM 440 CA CYS A 28 -3.574 1.435 -1.443 1.00 0.23 C ATOM 441 C CYS A 28 -3.000 2.422 -0.441 1.00 0.22 C ATOM 442 O CYS A 28 -1.785 2.529 -0.285 1.00 0.22 O ATOM 443 CB CYS A 28 -3.707 0.085 -0.774 1.00 0.25 C ATOM 444 SG CYS A 28 -2.125 -0.500 -0.125 1.00 0.50 S ATOM 0 H CYS A 28 -1.974 0.593 -2.501 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.546 1.796 -1.780 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.431 0.151 0.038 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.096 -0.639 -1.490 1.00 0.25 H new ATOM 449 N LYS A 29 -3.880 3.113 0.254 1.00 0.24 N ATOM 450 CA LYS A 29 -3.472 4.068 1.266 1.00 0.27 C ATOM 451 C LYS A 29 -3.173 3.378 2.591 1.00 0.27 C ATOM 452 O LYS A 29 -2.084 3.498 3.141 1.00 0.30 O ATOM 453 CB LYS A 29 -4.552 5.133 1.453 1.00 0.33 C ATOM 454 CG LYS A 29 -4.798 5.963 0.203 1.00 0.31 C ATOM 455 CD LYS A 29 -4.467 7.430 0.428 1.00 0.81 C ATOM 456 CE LYS A 29 -3.747 8.029 -0.769 1.00 0.97 C ATOM 457 NZ LYS A 29 -4.196 9.421 -1.048 1.00 1.30 N ATOM 0 H LYS A 29 -4.890 3.031 0.136 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.555 4.548 0.925 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.483 4.649 1.749 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.263 5.795 2.270 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.193 5.575 -0.616 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.841 5.867 -0.098 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.385 7.986 0.617 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.844 7.531 1.317 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.672 8.024 -0.586 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -3.924 7.408 -1.647 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -3.681 9.793 -1.871 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -5.217 9.423 -1.248 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.004 10.020 -0.220 1.00 1.30 H new ATOM 471 N LYS A 30 -4.176 2.687 3.116 1.00 0.27 N ATOM 472 CA LYS A 30 -4.057 2.010 4.401 1.00 0.31 C ATOM 473 C LYS A 30 -3.400 0.632 4.324 1.00 0.29 C ATOM 474 O LYS A 30 -2.455 0.354 5.060 1.00 0.31 O ATOM 475 CB LYS A 30 -5.436 1.874 5.041 1.00 0.36 C ATOM 476 CG LYS A 30 -5.433 1.023 6.298 1.00 0.46 C ATOM 477 CD LYS A 30 -4.848 1.777 7.478 1.00 0.57 C ATOM 478 CE LYS A 30 -5.877 2.691 8.122 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.331 3.382 9.323 1.00 1.66 N ATOM 0 H LYS A 30 -5.086 2.580 2.669 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.400 2.633 5.008 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.816 2.866 5.283 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.124 1.438 4.317 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.452 0.713 6.532 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.856 0.115 6.123 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.478 1.067 8.217 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -3.993 2.367 7.146 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.209 3.433 7.396 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.753 2.108 8.405 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.052 4.021 9.713 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -5.069 2.676 10.041 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.490 3.932 9.055 1.00 1.66 H new ATOM 493 N THR A 31 -3.940 -0.251 3.491 1.00 0.28 N ATOM 494 CA THR A 31 -3.425 -1.616 3.404 1.00 0.32 C ATOM 495 C THR A 31 -1.909 -1.665 3.262 1.00 0.30 C ATOM 496 O THR A 31 -1.270 -2.618 3.709 1.00 0.37 O ATOM 497 CB THR A 31 -4.079 -2.371 2.256 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.490 -2.360 2.384 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.634 -3.811 2.191 1.00 0.54 C ATOM 0 H THR A 31 -4.726 -0.051 2.872 1.00 0.28 H new ATOM 0 HA THR A 31 -3.680 -2.101 4.346 1.00 0.32 H new ATOM 0 HB THR A 31 -3.771 -1.859 1.345 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.847 -3.242 2.148 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.128 -4.307 1.356 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.554 -3.852 2.050 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.898 -4.316 3.120 1.00 0.54 H new ATOM 507 N CYS A 32 -1.336 -0.648 2.646 1.00 0.24 N ATOM 508 CA CYS A 32 0.120 -0.610 2.463 1.00 0.26 C ATOM 509 C CYS A 32 0.815 -0.270 3.778 1.00 0.24 C ATOM 510 O CYS A 32 2.021 -0.465 3.927 1.00 0.26 O ATOM 511 CB CYS A 32 0.523 0.392 1.373 1.00 0.31 C ATOM 512 SG CYS A 32 2.312 0.727 1.283 1.00 0.89 S ATOM 0 H CYS A 32 -1.838 0.155 2.266 1.00 0.24 H new ATOM 0 HA CYS A 32 0.439 -1.601 2.141 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.187 0.014 0.407 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.002 1.331 1.548 1.00 0.31 H new ATOM 517 N GLY A 33 0.038 0.224 4.731 1.00 0.24 N ATOM 518 CA GLY A 33 0.580 0.571 6.033 1.00 0.29 C ATOM 519 C GLY A 33 1.089 2.001 6.119 1.00 0.35 C ATOM 520 O GLY A 33 2.140 2.251 6.709 1.00 0.46 O ATOM 0 H GLY A 33 -0.963 0.392 4.627 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.191 0.422 6.789 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.396 -0.111 6.271 1.00 0.29 H new ATOM 524 N THR A 34 0.344 2.945 5.547 1.00 0.34 N ATOM 525 CA THR A 34 0.740 4.353 5.589 1.00 0.44 C ATOM 526 C THR A 34 -0.414 5.243 6.041 1.00 0.52 C ATOM 527 O THR A 34 -0.199 6.262 6.699 1.00 0.68 O ATOM 528 CB THR A 34 1.255 4.825 4.227 1.00 0.51 C ATOM 529 OG1 THR A 34 1.474 6.224 4.234 1.00 1.06 O ATOM 530 CG2 THR A 34 0.320 4.518 3.081 1.00 0.54 C ATOM 0 H THR A 34 -0.530 2.764 5.053 1.00 0.34 H new ATOM 0 HA THR A 34 1.547 4.436 6.317 1.00 0.44 H new ATOM 0 HB THR A 34 2.182 4.274 4.069 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.804 6.508 3.356 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.754 4.883 2.150 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.169 3.441 3.013 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.638 5.009 3.252 1.00 0.54 H new ATOM 538 N CYS A 35 -1.637 4.860 5.688 1.00 0.49 N ATOM 539 CA CYS A 35 -2.814 5.639 6.066 1.00 0.62 C ATOM 540 C CYS A 35 -2.888 5.815 7.580 1.00 0.95 C ATOM 541 O CYS A 35 -2.773 6.968 8.047 1.00 1.71 O ATOM 542 CB CYS A 35 -4.091 4.966 5.561 1.00 1.04 C ATOM 543 SG CYS A 35 -5.593 5.980 5.760 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.058 4.798 8.285 1.00 1.64 O ATOM 0 H CYS A 35 -1.840 4.021 5.144 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.725 6.622 5.604 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.968 4.721 4.506 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.228 4.024 6.093 1.00 1.04 H new TER 549 CYS A 35