USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.37! USER MOD Single : A 14 GLN : amide:sc= -1.45 X(o=-1.4,f=-0.97) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -138:sc= 0.0896 USER MOD Single : A 21 MET CE :methyl -147:sc= -0.587 (180deg=-1.79!) 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= -2.16! C(o=-2.2!,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -1.57 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -12.107 9.203 4.412 1.00 2.43 N ATOM 2 CA ALA A 2 -11.614 7.808 4.550 1.00 1.90 C ATOM 3 C ALA A 2 -10.772 7.403 3.345 1.00 1.44 C ATOM 4 O ALA A 2 -10.815 8.051 2.300 1.00 2.03 O ATOM 5 CB ALA A 2 -12.784 6.850 4.721 1.00 2.69 C ATOM 0 HA ALA A 2 -10.983 7.758 5.437 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -12.409 5.832 4.821 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -13.347 7.119 5.615 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -13.436 6.913 3.850 1.00 2.69 H new ATOM 13 N CYS A 3 -10.006 6.327 3.498 1.00 0.88 N ATOM 14 CA CYS A 3 -9.154 5.836 2.422 1.00 0.81 C ATOM 15 C CYS A 3 -9.412 4.356 2.154 1.00 0.58 C ATOM 16 O CYS A 3 -10.016 3.663 2.972 1.00 0.52 O ATOM 17 CB CYS A 3 -7.680 6.056 2.769 1.00 1.15 C ATOM 18 SG CYS A 3 -7.142 5.225 4.300 1.00 1.56 S ATOM 0 H CYS A 3 -9.958 5.779 4.357 1.00 0.88 H new ATOM 0 HA CYS A 3 -9.394 6.396 1.518 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -7.066 5.701 1.941 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -7.497 7.126 2.866 1.00 1.15 H new ATOM 23 N LYS A 4 -8.951 3.880 1.001 1.00 0.55 N ATOM 24 CA LYS A 4 -9.131 2.482 0.623 1.00 0.36 C ATOM 25 C LYS A 4 -7.846 1.907 0.041 1.00 0.31 C ATOM 26 O LYS A 4 -6.799 2.554 0.065 1.00 0.47 O ATOM 27 CB LYS A 4 -10.273 2.350 -0.388 1.00 0.48 C ATOM 28 CG LYS A 4 -11.595 1.937 0.239 1.00 0.75 C ATOM 29 CD LYS A 4 -12.545 1.359 -0.797 1.00 1.06 C ATOM 30 CE LYS A 4 -13.931 1.134 -0.216 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.123 -0.272 0.234 1.00 2.42 N ATOM 0 H LYS A 4 -8.450 4.442 0.312 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.384 1.916 1.520 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -10.405 3.303 -0.901 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -9.994 1.617 -1.145 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.414 1.199 1.020 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.058 2.800 0.717 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -12.612 2.036 -1.649 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -12.148 0.415 -1.170 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -14.086 1.809 0.626 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -14.683 1.381 -0.965 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.081 -0.384 0.624 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -14.001 -0.915 -0.574 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -13.422 -0.501 0.967 1.00 2.42 H new ATOM 45 N ASP A 5 -7.929 0.685 -0.476 1.00 0.20 N ATOM 46 CA ASP A 5 -6.774 0.025 -1.053 1.00 0.25 C ATOM 47 C ASP A 5 -7.022 -0.359 -2.504 1.00 0.23 C ATOM 48 O ASP A 5 -8.079 -0.881 -2.855 1.00 0.26 O ATOM 49 CB ASP A 5 -6.414 -1.217 -0.241 1.00 0.32 C ATOM 50 CG ASP A 5 -7.518 -2.256 -0.250 1.00 0.40 C ATOM 51 OD1 ASP A 5 -7.762 -2.854 -1.319 1.00 1.24 O ATOM 52 OD2 ASP A 5 -8.139 -2.472 0.812 1.00 1.11 O ATOM 0 H ASP A 5 -8.788 0.135 -0.505 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.941 0.728 -1.025 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.501 -1.658 -0.642 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.202 -0.926 0.788 1.00 0.32 H new ATOM 57 N TYR A 6 -6.029 -0.091 -3.337 1.00 0.19 N ATOM 58 CA TYR A 6 -6.109 -0.399 -4.759 1.00 0.20 C ATOM 59 C TYR A 6 -5.891 -1.889 -5.027 1.00 0.19 C ATOM 60 O TYR A 6 -6.111 -2.359 -6.143 1.00 0.23 O ATOM 61 CB TYR A 6 -5.076 0.421 -5.535 1.00 0.20 C ATOM 62 CG TYR A 6 -5.518 0.787 -6.934 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.338 1.885 -7.159 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.114 0.033 -8.029 1.00 1.37 C ATOM 65 CE1 TYR A 6 -6.743 2.223 -8.437 1.00 1.33 C ATOM 66 CE2 TYR A 6 -5.515 0.365 -9.310 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.330 1.459 -9.508 1.00 0.94 C ATOM 68 OH TYR A 6 -6.731 1.792 -10.781 1.00 1.21 O ATOM 0 H TYR A 6 -5.151 0.343 -3.051 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.112 -0.138 -5.096 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.860 1.334 -4.981 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.146 -0.144 -5.593 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.665 2.485 -6.322 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.477 -0.826 -7.877 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -7.380 3.081 -8.596 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.191 -0.230 -10.151 1.00 1.54 H new ATOM 0 HH TYR A 6 -6.352 1.154 -11.421 1.00 1.21 H new ATOM 78 N LEU A 7 -5.458 -2.633 -4.009 1.00 0.18 N ATOM 79 CA LEU A 7 -5.218 -4.065 -4.173 1.00 0.19 C ATOM 80 C LEU A 7 -5.536 -4.843 -2.903 1.00 0.20 C ATOM 81 O LEU A 7 -5.780 -4.262 -1.845 1.00 0.20 O ATOM 82 CB LEU A 7 -3.766 -4.332 -4.565 1.00 0.18 C ATOM 83 CG LEU A 7 -3.420 -4.044 -6.024 1.00 0.21 C ATOM 84 CD1 LEU A 7 -1.988 -3.547 -6.138 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.623 -5.295 -6.865 1.00 0.21 C ATOM 0 H LEU A 7 -5.268 -2.273 -3.074 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.883 -4.404 -4.967 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.118 -3.728 -3.929 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.536 -5.376 -4.354 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.084 -3.264 -6.398 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.755 -3.346 -7.184 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -1.873 -2.631 -5.558 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.307 -4.307 -5.754 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.374 -5.079 -7.904 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -2.977 -6.091 -6.495 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.664 -5.612 -6.800 1.00 0.21 H new ATOM 97 N PRO A 8 -5.529 -6.183 -3.000 1.00 0.21 N ATOM 98 CA PRO A 8 -5.806 -7.078 -1.879 1.00 0.23 C ATOM 99 C PRO A 8 -4.818 -6.946 -0.750 1.00 0.21 C ATOM 100 O PRO A 8 -3.761 -6.326 -0.874 1.00 0.18 O ATOM 101 CB PRO A 8 -5.708 -8.476 -2.473 1.00 0.26 C ATOM 102 CG PRO A 8 -5.932 -8.261 -3.909 1.00 0.25 C ATOM 103 CD PRO A 8 -5.250 -6.957 -4.219 1.00 0.22 C ATOM 0 HA PRO A 8 -6.778 -6.845 -1.443 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -4.733 -8.924 -2.283 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -6.455 -9.145 -2.047 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -5.513 -9.076 -4.500 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -6.996 -8.214 -4.140 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.181 -7.084 -4.389 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.660 -6.481 -5.110 1.00 0.22 H new ATOM 111 N LYS A 9 -5.191 -7.552 0.349 1.00 0.23 N ATOM 112 CA LYS A 9 -4.371 -7.550 1.554 1.00 0.23 C ATOM 113 C LYS A 9 -3.000 -8.170 1.286 1.00 0.22 C ATOM 114 O LYS A 9 -2.046 -7.933 2.028 1.00 0.22 O ATOM 115 CB LYS A 9 -5.077 -8.315 2.674 1.00 0.26 C ATOM 116 CG LYS A 9 -6.514 -7.875 2.900 1.00 0.30 C ATOM 117 CD LYS A 9 -6.643 -6.998 4.136 1.00 1.00 C ATOM 118 CE LYS A 9 -7.198 -7.778 5.318 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.125 -6.954 6.141 1.00 2.12 N ATOM 0 H LYS A 9 -6.069 -8.063 0.443 1.00 0.23 H new ATOM 0 HA LYS A 9 -4.226 -6.514 1.862 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.064 -9.379 2.439 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.517 -8.186 3.600 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.869 -7.328 2.027 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -7.151 -8.753 3.008 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.667 -6.588 4.396 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -7.296 -6.153 3.917 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.723 -8.662 4.955 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -6.375 -8.129 5.940 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -8.481 -7.522 6.936 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.618 -6.124 6.508 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.924 -6.640 5.554 1.00 2.12 H new ATOM 133 N SER A 10 -2.911 -8.973 0.228 1.00 0.22 N ATOM 134 CA SER A 10 -1.659 -9.636 -0.130 1.00 0.23 C ATOM 135 C SER A 10 -0.765 -8.737 -0.984 1.00 0.22 C ATOM 136 O SER A 10 0.451 -8.703 -0.794 1.00 0.24 O ATOM 137 CB SER A 10 -1.949 -10.938 -0.878 1.00 0.27 C ATOM 138 OG SER A 10 -2.037 -12.033 0.018 1.00 1.24 O ATOM 0 H SER A 10 -3.691 -9.180 -0.396 1.00 0.22 H new ATOM 0 HA SER A 10 -1.127 -9.856 0.796 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.882 -10.842 -1.433 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.162 -11.124 -1.609 1.00 0.27 H new ATOM 0 HG SER A 10 -2.225 -12.853 -0.485 1.00 1.24 H new ATOM 144 N GLU A 11 -1.366 -8.017 -1.927 1.00 0.23 N ATOM 145 CA GLU A 11 -0.616 -7.131 -2.805 1.00 0.26 C ATOM 146 C GLU A 11 -0.047 -5.962 -2.028 1.00 0.26 C ATOM 147 O GLU A 11 1.068 -5.507 -2.279 1.00 0.30 O ATOM 148 CB GLU A 11 -1.543 -6.598 -3.891 1.00 0.31 C ATOM 149 CG GLU A 11 -1.242 -7.122 -5.282 1.00 0.38 C ATOM 150 CD GLU A 11 -0.454 -6.136 -6.121 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.354 -5.378 -5.543 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.644 -6.122 -7.355 1.00 1.16 O ATOM 0 H GLU A 11 -2.371 -8.031 -2.101 1.00 0.23 H new ATOM 0 HA GLU A 11 0.205 -7.694 -3.248 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.570 -6.855 -3.633 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.480 -5.510 -3.904 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.682 -8.053 -5.201 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.179 -7.356 -5.788 1.00 0.38 H new ATOM 159 N CYS A 12 -0.834 -5.483 -1.085 1.00 0.26 N ATOM 160 CA CYS A 12 -0.439 -4.364 -0.258 1.00 0.30 C ATOM 161 C CYS A 12 0.080 -4.861 1.077 1.00 0.24 C ATOM 162 O CYS A 12 -0.687 -5.311 1.929 1.00 0.28 O ATOM 163 CB CYS A 12 -1.623 -3.431 -0.064 1.00 0.46 C ATOM 164 SG CYS A 12 -1.785 -2.174 -1.350 1.00 0.80 S ATOM 0 H CYS A 12 -1.759 -5.857 -0.873 1.00 0.26 H new ATOM 0 HA CYS A 12 0.362 -3.813 -0.751 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.538 -4.023 -0.032 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.529 -2.937 0.903 1.00 0.46 H new ATOM 169 N THR A 13 1.389 -4.790 1.246 1.00 0.22 N ATOM 170 CA THR A 13 2.022 -5.246 2.468 1.00 0.20 C ATOM 171 C THR A 13 2.724 -4.092 3.164 1.00 0.22 C ATOM 172 O THR A 13 3.301 -3.227 2.508 1.00 0.23 O ATOM 173 CB THR A 13 3.016 -6.368 2.143 1.00 0.19 C ATOM 174 OG1 THR A 13 3.820 -6.019 1.033 1.00 0.19 O ATOM 175 CG2 THR A 13 2.339 -7.683 1.812 1.00 0.21 C ATOM 0 H THR A 13 2.035 -4.419 0.549 1.00 0.22 H new ATOM 0 HA THR A 13 1.260 -5.634 3.144 1.00 0.20 H new ATOM 0 HB THR A 13 3.616 -6.494 3.045 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.448 -6.746 0.843 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.095 -8.436 1.591 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.740 -8.008 2.663 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.694 -7.552 0.943 1.00 0.21 H new ATOM 183 N GLN A 14 2.680 -4.080 4.494 1.00 0.29 N ATOM 184 CA GLN A 14 3.331 -3.023 5.262 1.00 0.33 C ATOM 185 C GLN A 14 4.753 -2.820 4.751 1.00 0.28 C ATOM 186 O GLN A 14 5.295 -1.716 4.791 1.00 0.31 O ATOM 187 CB GLN A 14 3.333 -3.369 6.751 1.00 0.42 C ATOM 188 CG GLN A 14 1.968 -3.218 7.406 1.00 0.72 C ATOM 189 CD GLN A 14 1.032 -4.367 7.081 1.00 0.88 C ATOM 190 OE1 GLN A 14 1.051 -5.403 7.745 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.204 -4.192 6.053 1.00 0.77 N ATOM 0 H GLN A 14 2.204 -4.784 5.058 1.00 0.29 H new ATOM 0 HA GLN A 14 2.776 -2.094 5.134 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.678 -4.395 6.878 1.00 0.42 H new ATOM 0 HB3 GLN A 14 4.048 -2.727 7.265 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.094 -3.152 8.487 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.515 -2.282 7.080 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.220 -3.317 5.528 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.446 -4.932 5.790 1.00 0.77 H new ATOM 200 N PHE A 15 5.326 -3.901 4.234 1.00 0.25 N ATOM 201 CA PHE A 15 6.660 -3.872 3.662 1.00 0.26 C ATOM 202 C PHE A 15 6.722 -2.901 2.489 1.00 0.22 C ATOM 203 O PHE A 15 7.704 -2.182 2.312 1.00 0.24 O ATOM 204 CB PHE A 15 7.046 -5.279 3.205 1.00 0.29 C ATOM 205 CG PHE A 15 7.973 -5.986 4.150 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.327 -5.698 4.145 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.495 -6.934 5.039 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.190 -6.341 5.008 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.354 -7.582 5.907 1.00 1.17 C ATOM 210 CZ PHE A 15 9.704 -7.285 5.892 1.00 0.52 C ATOM 0 H PHE A 15 4.878 -4.817 4.201 1.00 0.25 H new ATOM 0 HA PHE A 15 7.364 -3.531 4.421 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.141 -5.874 3.085 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.519 -5.216 2.225 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.713 -4.961 3.457 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.441 -7.169 5.054 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.244 -6.107 4.993 1.00 1.29 H new ATOM 0 HE2 PHE A 15 7.971 -8.320 6.596 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.377 -7.790 6.569 1.00 0.52 H new ATOM 220 N ARG A 16 5.660 -2.889 1.691 1.00 0.19 N ATOM 221 CA ARG A 16 5.577 -2.013 0.528 1.00 0.20 C ATOM 222 C ARG A 16 5.781 -0.556 0.917 1.00 0.17 C ATOM 223 O ARG A 16 6.557 0.153 0.285 1.00 0.19 O ATOM 224 CB ARG A 16 4.230 -2.197 -0.172 1.00 0.32 C ATOM 225 CG ARG A 16 3.972 -3.622 -0.609 1.00 0.24 C ATOM 226 CD ARG A 16 4.897 -4.037 -1.742 1.00 0.40 C ATOM 227 NE ARG A 16 6.159 -4.580 -1.247 1.00 0.78 N ATOM 228 CZ ARG A 16 7.067 -5.170 -2.021 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.856 -5.295 -3.326 1.00 1.49 N ATOM 230 NH2 ARG A 16 8.188 -5.637 -1.490 1.00 1.39 N ATOM 0 H ARG A 16 4.840 -3.480 1.830 1.00 0.19 H new ATOM 0 HA ARG A 16 6.376 -2.287 -0.161 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.433 -1.881 0.501 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.189 -1.544 -1.044 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.110 -4.294 0.238 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.935 -3.723 -0.930 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.399 -4.783 -2.361 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.098 -3.176 -2.380 1.00 0.40 H new ATOM 0 HE ARG A 16 6.356 -4.503 -0.249 1.00 0.78 H new ATOM 0 HH11 ARG A 16 5.995 -4.938 -3.740 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.555 -5.748 -3.915 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.355 -5.544 -0.488 1.00 1.39 H new ATOM 0 HH22 ARG A 16 8.884 -6.089 -2.083 1.00 1.39 H new ATOM 244 N CYS A 17 5.090 -0.107 1.956 1.00 0.24 N ATOM 245 CA CYS A 17 5.224 1.275 2.402 1.00 0.33 C ATOM 246 C CYS A 17 6.594 1.522 3.019 1.00 0.34 C ATOM 247 O CYS A 17 7.064 2.656 3.084 1.00 0.45 O ATOM 248 CB CYS A 17 4.132 1.631 3.402 1.00 0.48 C ATOM 249 SG CYS A 17 2.553 2.109 2.634 1.00 0.58 S ATOM 0 H CYS A 17 4.438 -0.671 2.501 1.00 0.24 H new ATOM 0 HA CYS A 17 5.119 1.914 1.526 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.962 0.777 4.058 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.482 2.450 4.030 1.00 0.48 H new ATOM 254 N ARG A 18 7.228 0.458 3.479 1.00 0.30 N ATOM 255 CA ARG A 18 8.545 0.567 4.093 1.00 0.40 C ATOM 256 C ARG A 18 9.591 1.005 3.098 1.00 0.41 C ATOM 257 O ARG A 18 10.415 1.880 3.365 1.00 0.51 O ATOM 258 CB ARG A 18 8.997 -0.793 4.629 1.00 0.45 C ATOM 259 CG ARG A 18 9.462 -0.758 6.076 1.00 0.60 C ATOM 260 CD ARG A 18 10.879 -1.289 6.223 1.00 1.08 C ATOM 261 NE ARG A 18 11.349 -1.223 7.605 1.00 1.48 N ATOM 262 CZ ARG A 18 12.575 -1.572 7.988 1.00 2.14 C ATOM 263 NH1 ARG A 18 13.456 -2.012 7.098 1.00 2.62 N ATOM 264 NH2 ARG A 18 12.922 -1.481 9.265 1.00 2.87 N ATOM 0 H ARG A 18 6.855 -0.491 3.441 1.00 0.30 H new ATOM 0 HA ARG A 18 8.452 1.303 4.892 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.173 -1.501 4.539 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.809 -1.168 4.005 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.416 0.265 6.449 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.785 -1.352 6.690 1.00 0.60 H new ATOM 0 HD2 ARG A 18 10.917 -2.322 5.876 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.549 -0.714 5.584 1.00 1.08 H new ATOM 0 HE ARG A 18 10.700 -0.890 8.318 1.00 1.48 H new ATOM 0 HH11 ARG A 18 13.195 -2.084 6.115 1.00 2.62 H new ATOM 0 HH12 ARG A 18 14.394 -2.278 7.397 1.00 2.62 H new ATOM 0 HH21 ARG A 18 12.249 -1.144 9.953 1.00 2.87 H new ATOM 0 HH22 ARG A 18 13.862 -1.748 9.558 1.00 2.87 H new ATOM 278 N THR A 19 9.593 0.309 1.989 1.00 0.36 N ATOM 279 CA THR A 19 10.580 0.512 0.959 1.00 0.41 C ATOM 280 C THR A 19 9.994 1.003 -0.371 1.00 0.38 C ATOM 281 O THR A 19 10.658 1.722 -1.117 1.00 0.59 O ATOM 282 CB THR A 19 11.300 -0.817 0.819 1.00 0.48 C ATOM 283 OG1 THR A 19 12.190 -0.825 -0.283 1.00 0.56 O ATOM 284 CG2 THR A 19 10.345 -1.979 0.680 1.00 0.46 C ATOM 0 H THR A 19 8.908 -0.416 1.775 1.00 0.36 H new ATOM 0 HA THR A 19 11.263 1.314 1.240 1.00 0.41 H new ATOM 0 HB THR A 19 11.868 -0.936 1.742 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.635 -1.697 -0.338 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.911 -2.905 0.583 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.708 -2.034 1.563 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.726 -1.837 -0.206 1.00 0.46 H new ATOM 292 N SER A 20 8.761 0.603 -0.671 1.00 0.33 N ATOM 293 CA SER A 20 8.110 0.997 -1.924 1.00 0.32 C ATOM 294 C SER A 20 7.173 2.190 -1.730 1.00 0.28 C ATOM 295 O SER A 20 6.193 2.110 -0.992 1.00 0.42 O ATOM 296 CB SER A 20 7.329 -0.183 -2.505 1.00 0.35 C ATOM 297 OG SER A 20 7.345 -0.158 -3.922 1.00 0.73 O ATOM 0 H SER A 20 8.192 0.009 -0.068 1.00 0.33 H new ATOM 0 HA SER A 20 8.894 1.297 -2.619 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.761 -1.119 -2.150 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.299 -0.152 -2.149 1.00 0.35 H new ATOM 0 HG SER A 20 6.456 -0.388 -4.263 1.00 0.73 H new ATOM 303 N MET A 21 7.480 3.294 -2.405 1.00 0.27 N ATOM 304 CA MET A 21 6.670 4.508 -2.313 1.00 0.25 C ATOM 305 C MET A 21 5.414 4.416 -3.183 1.00 0.25 C ATOM 306 O MET A 21 4.359 4.939 -2.825 1.00 0.38 O ATOM 307 CB MET A 21 7.498 5.725 -2.737 1.00 0.35 C ATOM 308 CG MET A 21 8.045 6.531 -1.571 1.00 0.42 C ATOM 309 SD MET A 21 9.643 7.283 -1.936 1.00 0.95 S ATOM 310 CE MET A 21 10.602 5.838 -2.382 1.00 1.66 C ATOM 0 H MET A 21 8.287 3.374 -3.024 1.00 0.27 H new ATOM 0 HA MET A 21 6.357 4.618 -1.275 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.330 5.389 -3.356 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.881 6.374 -3.358 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.332 7.312 -1.308 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.143 5.883 -0.700 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.638 5.980 -2.074 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.192 4.961 -1.882 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.561 5.693 -3.462 1.00 1.66 H new ATOM 320 N LYS A 22 5.543 3.767 -4.334 1.00 0.28 N ATOM 321 CA LYS A 22 4.432 3.623 -5.273 1.00 0.35 C ATOM 322 C LYS A 22 3.230 2.910 -4.648 1.00 0.32 C ATOM 323 O LYS A 22 2.093 3.360 -4.780 1.00 0.47 O ATOM 324 CB LYS A 22 4.901 2.857 -6.513 1.00 0.45 C ATOM 325 CG LYS A 22 3.829 2.692 -7.576 1.00 0.58 C ATOM 326 CD LYS A 22 3.906 3.792 -8.622 1.00 1.33 C ATOM 327 CE LYS A 22 4.740 3.366 -9.820 1.00 1.62 C ATOM 328 NZ LYS A 22 5.557 4.489 -10.356 1.00 2.35 N ATOM 0 H LYS A 22 6.411 3.329 -4.643 1.00 0.28 H new ATOM 0 HA LYS A 22 4.107 4.626 -5.551 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.754 3.378 -6.949 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.251 1.871 -6.208 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.941 1.721 -8.059 1.00 0.58 H new ATOM 0 HG3 LYS A 22 2.845 2.703 -7.107 1.00 0.58 H new ATOM 0 HD2 LYS A 22 2.900 4.053 -8.952 1.00 1.33 H new ATOM 0 HD3 LYS A 22 4.338 4.689 -8.177 1.00 1.33 H new ATOM 0 HE2 LYS A 22 5.396 2.545 -9.532 1.00 1.62 H new ATOM 0 HE3 LYS A 22 4.083 2.989 -10.604 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 6.111 4.157 -11.172 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 4.930 5.263 -10.655 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 6.202 4.833 -9.616 1.00 2.35 H new ATOM 342 N TYR A 23 3.486 1.787 -3.990 1.00 0.24 N ATOM 343 CA TYR A 23 2.426 0.993 -3.367 1.00 0.23 C ATOM 344 C TYR A 23 1.678 1.764 -2.285 1.00 0.25 C ATOM 345 O TYR A 23 0.530 1.454 -1.968 1.00 0.33 O ATOM 346 CB TYR A 23 3.019 -0.264 -2.741 1.00 0.25 C ATOM 347 CG TYR A 23 3.334 -1.353 -3.732 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.034 -1.077 -4.896 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.936 -2.659 -3.496 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.330 -2.078 -5.803 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.225 -3.665 -4.393 1.00 1.26 C ATOM 352 CZ TYR A 23 3.923 -3.371 -5.546 1.00 0.36 C ATOM 353 OH TYR A 23 4.214 -4.372 -6.444 1.00 0.44 O ATOM 0 H TYR A 23 4.423 1.401 -3.872 1.00 0.24 H new ATOM 0 HA TYR A 23 1.718 0.739 -4.156 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.932 0.004 -2.209 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.320 -0.652 -2.000 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.353 -0.065 -5.098 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.390 -2.893 -2.594 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.876 -1.849 -6.706 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.907 -4.678 -4.194 1.00 1.26 H new ATOM 0 HH TYR A 23 3.858 -5.223 -6.112 1.00 0.44 H new ATOM 363 N ARG A 24 2.349 2.736 -1.693 1.00 0.25 N ATOM 364 CA ARG A 24 1.762 3.520 -0.604 1.00 0.29 C ATOM 365 C ARG A 24 0.709 4.511 -1.088 1.00 0.31 C ATOM 366 O ARG A 24 -0.443 4.466 -0.662 1.00 0.32 O ATOM 367 CB ARG A 24 2.852 4.286 0.153 1.00 0.35 C ATOM 368 CG ARG A 24 4.230 3.655 0.066 1.00 0.36 C ATOM 369 CD ARG A 24 5.198 4.293 1.047 1.00 0.31 C ATOM 370 NE ARG A 24 6.547 3.748 0.914 1.00 0.36 N ATOM 371 CZ ARG A 24 7.656 4.437 1.179 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.585 5.694 1.603 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.842 3.865 1.028 1.00 0.47 N ATOM 0 H ARG A 24 3.300 3.006 -1.943 1.00 0.25 H new ATOM 0 HA ARG A 24 1.271 2.805 0.056 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.905 5.302 -0.238 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.565 4.362 1.202 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.156 2.587 0.270 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.616 3.760 -0.948 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.224 5.370 0.883 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.841 4.134 2.065 1.00 0.31 H new ATOM 0 HE ARG A 24 6.646 2.783 0.600 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.676 6.139 1.728 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.440 6.214 1.803 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.905 2.898 0.709 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.692 4.392 1.231 1.00 0.47 H new ATOM 387 N LEU A 25 1.121 5.431 -1.942 1.00 0.32 N ATOM 388 CA LEU A 25 0.223 6.462 -2.444 1.00 0.37 C ATOM 389 C LEU A 25 -0.430 6.080 -3.767 1.00 0.36 C ATOM 390 O LEU A 25 -1.606 6.367 -3.995 1.00 0.39 O ATOM 391 CB LEU A 25 1.002 7.765 -2.614 1.00 0.42 C ATOM 392 CG LEU A 25 1.945 8.127 -1.451 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.370 7.680 -0.108 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.326 7.520 -1.669 1.00 0.42 C ATOM 0 H LEU A 25 2.073 5.487 -2.304 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.578 6.583 -1.715 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.590 7.700 -3.530 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.290 8.579 -2.749 1.00 0.42 H new ATOM 0 HG LEU A 25 2.042 9.212 -1.429 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.060 7.951 0.691 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.411 8.171 0.059 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.228 6.599 -0.115 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.977 7.788 -0.836 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.241 6.435 -1.729 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.749 7.903 -2.598 1.00 0.42 H new ATOM 406 N ASN A 26 0.344 5.468 -4.647 1.00 0.34 N ATOM 407 CA ASN A 26 -0.151 5.087 -5.963 1.00 0.36 C ATOM 408 C ASN A 26 -1.131 3.916 -5.902 1.00 0.32 C ATOM 409 O ASN A 26 -2.119 3.894 -6.635 1.00 0.38 O ATOM 410 CB ASN A 26 1.028 4.751 -6.868 1.00 0.37 C ATOM 411 CG ASN A 26 0.777 5.133 -8.313 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.769 6.314 -8.663 1.00 1.22 O ATOM 413 ND2 ASN A 26 0.570 4.134 -9.163 1.00 1.28 N ATOM 0 H ASN A 26 1.319 5.223 -4.476 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.703 5.934 -6.371 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.917 5.268 -6.508 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.235 3.682 -6.809 1.00 0.37 H new ATOM 0 HD21 ASN A 26 0.396 4.331 -10.149 1.00 1.28 H new ATOM 0 HD22 ASN A 26 0.585 3.170 -8.830 1.00 1.28 H new ATOM 420 N LEU A 27 -0.869 2.947 -5.029 1.00 0.27 N ATOM 421 CA LEU A 27 -1.758 1.795 -4.899 1.00 0.27 C ATOM 422 C LEU A 27 -2.765 2.020 -3.767 1.00 0.25 C ATOM 423 O LEU A 27 -3.660 2.856 -3.893 1.00 0.28 O ATOM 424 CB LEU A 27 -0.954 0.510 -4.671 1.00 0.29 C ATOM 425 CG LEU A 27 -0.365 -0.120 -5.933 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.665 0.803 -6.562 1.00 0.91 C ATOM 427 CD2 LEU A 27 0.251 -1.473 -5.611 1.00 1.05 C ATOM 0 H LEU A 27 -0.060 2.935 -4.408 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.313 1.682 -5.831 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.141 0.727 -3.979 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.599 -0.222 -4.185 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.170 -0.270 -6.652 1.00 0.63 H new ATOM 0 HD11 LEU A 27 1.072 0.336 -7.459 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.192 1.748 -6.828 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.471 0.987 -5.851 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.666 -1.909 -6.520 1.00 1.05 H new ATOM 0 HD22 LEU A 27 1.044 -1.346 -4.874 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.515 -2.135 -5.208 1.00 1.05 H new ATOM 439 N CYS A 28 -2.623 1.288 -2.661 1.00 0.25 N ATOM 440 CA CYS A 28 -3.528 1.440 -1.534 1.00 0.23 C ATOM 441 C CYS A 28 -2.955 2.415 -0.520 1.00 0.22 C ATOM 442 O CYS A 28 -1.742 2.493 -0.336 1.00 0.22 O ATOM 443 CB CYS A 28 -3.709 0.097 -0.866 1.00 0.25 C ATOM 444 SG CYS A 28 -2.149 -0.546 -0.225 1.00 0.50 S ATOM 0 H CYS A 28 -1.892 0.589 -2.527 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.483 1.821 -1.897 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.427 0.190 -0.051 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.128 -0.611 -1.581 1.00 0.25 H new ATOM 449 N LYS A 29 -3.834 3.128 0.153 1.00 0.24 N ATOM 450 CA LYS A 29 -3.425 4.075 1.171 1.00 0.27 C ATOM 451 C LYS A 29 -3.168 3.380 2.502 1.00 0.27 C ATOM 452 O LYS A 29 -2.091 3.482 3.078 1.00 0.30 O ATOM 453 CB LYS A 29 -4.485 5.163 1.336 1.00 0.33 C ATOM 454 CG LYS A 29 -4.885 5.814 0.020 1.00 0.31 C ATOM 455 CD LYS A 29 -4.887 7.331 0.123 1.00 0.81 C ATOM 456 CE LYS A 29 -3.656 7.936 -0.532 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.888 9.344 -0.957 1.00 1.30 N ATOM 0 H LYS A 29 -4.843 3.069 0.013 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.491 4.535 0.848 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.370 4.731 1.804 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.108 5.929 2.013 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.195 5.503 -0.765 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.876 5.467 -0.271 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.785 7.728 -0.351 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -4.924 7.625 1.172 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.819 7.901 0.166 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -3.374 7.337 -1.398 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -3.025 9.720 -1.399 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -4.670 9.375 -1.642 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.132 9.921 -0.127 1.00 1.30 H new ATOM 471 N LYS A 30 -4.193 2.707 3.005 1.00 0.27 N ATOM 472 CA LYS A 30 -4.112 2.032 4.293 1.00 0.31 C ATOM 473 C LYS A 30 -3.469 0.647 4.235 1.00 0.29 C ATOM 474 O LYS A 30 -2.542 0.363 4.990 1.00 0.31 O ATOM 475 CB LYS A 30 -5.507 1.910 4.899 1.00 0.36 C ATOM 476 CG LYS A 30 -5.533 1.093 6.177 1.00 0.46 C ATOM 477 CD LYS A 30 -5.042 1.905 7.360 1.00 0.57 C ATOM 478 CE LYS A 30 -5.582 1.363 8.673 1.00 1.03 C ATOM 479 NZ LYS A 30 -4.861 0.134 9.105 1.00 1.66 N ATOM 0 H LYS A 30 -5.095 2.614 2.538 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.463 2.650 4.914 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.895 2.907 5.105 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.175 1.452 4.169 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.548 0.745 6.368 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.910 0.207 6.057 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -3.952 1.895 7.382 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.348 2.944 7.241 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -5.492 2.127 9.445 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.644 1.142 8.565 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.259 -0.204 10.004 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.968 -0.604 8.380 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -3.852 0.350 9.233 1.00 1.66 H new ATOM 493 N THR A 31 -4.001 -0.234 3.395 1.00 0.28 N ATOM 494 CA THR A 31 -3.496 -1.603 3.326 1.00 0.32 C ATOM 495 C THR A 31 -1.978 -1.663 3.201 1.00 0.30 C ATOM 496 O THR A 31 -1.348 -2.610 3.673 1.00 0.37 O ATOM 497 CB THR A 31 -4.142 -2.364 2.177 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.554 -2.340 2.288 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.710 -3.808 2.133 1.00 0.54 C ATOM 0 H THR A 31 -4.772 -0.030 2.759 1.00 0.28 H new ATOM 0 HA THR A 31 -3.766 -2.078 4.269 1.00 0.32 H new ATOM 0 HB THR A 31 -3.818 -1.864 1.264 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.927 -3.155 1.892 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.198 -4.308 1.296 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.629 -3.861 2.007 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.991 -4.300 3.064 1.00 0.54 H new ATOM 507 N CYS A 32 -1.393 -0.659 2.574 1.00 0.24 N ATOM 508 CA CYS A 32 0.065 -0.626 2.409 1.00 0.26 C ATOM 509 C CYS A 32 0.741 -0.243 3.721 1.00 0.24 C ATOM 510 O CYS A 32 1.945 -0.430 3.894 1.00 0.26 O ATOM 511 CB CYS A 32 0.480 0.343 1.293 1.00 0.31 C ATOM 512 SG CYS A 32 2.269 0.686 1.217 1.00 0.89 S ATOM 0 H CYS A 32 -1.888 0.137 2.173 1.00 0.24 H new ATOM 0 HA CYS A 32 0.390 -1.626 2.123 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.160 -0.068 0.335 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.052 1.284 1.430 1.00 0.31 H new ATOM 517 N GLY A 33 -0.051 0.281 4.646 1.00 0.24 N ATOM 518 CA GLY A 33 0.469 0.673 5.943 1.00 0.29 C ATOM 519 C GLY A 33 0.976 2.106 5.985 1.00 0.35 C ATOM 520 O GLY A 33 2.048 2.370 6.528 1.00 0.46 O ATOM 0 H GLY A 33 -1.050 0.443 4.521 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.314 0.551 6.692 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.281 0.000 6.218 1.00 0.29 H new ATOM 524 N THR A 34 0.205 3.037 5.425 1.00 0.34 N ATOM 525 CA THR A 34 0.598 4.446 5.426 1.00 0.44 C ATOM 526 C THR A 34 -0.573 5.355 5.795 1.00 0.52 C ATOM 527 O THR A 34 -0.383 6.391 6.433 1.00 0.68 O ATOM 528 CB THR A 34 1.174 4.861 4.069 1.00 0.51 C ATOM 529 OG1 THR A 34 1.394 6.259 4.025 1.00 1.06 O ATOM 530 CG2 THR A 34 0.294 4.503 2.894 1.00 0.54 C ATOM 0 H THR A 34 -0.687 2.845 4.969 1.00 0.34 H new ATOM 0 HA THR A 34 1.373 4.560 6.184 1.00 0.44 H new ATOM 0 HB THR A 34 2.107 4.304 3.979 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.763 6.505 3.151 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.771 4.830 1.970 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.147 3.423 2.865 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.672 4.998 2.999 1.00 0.54 H new ATOM 538 N CYS A 35 -1.781 4.968 5.397 1.00 0.49 N ATOM 539 CA CYS A 35 -2.968 5.765 5.700 1.00 0.62 C ATOM 540 C CYS A 35 -3.317 5.678 7.182 1.00 0.95 C ATOM 541 O CYS A 35 -2.590 4.979 7.920 1.00 1.71 O ATOM 542 CB CYS A 35 -4.159 5.303 4.858 1.00 1.04 C ATOM 543 SG CYS A 35 -5.620 6.387 4.975 1.00 1.59 S ATOM 544 OXT CYS A 35 -4.314 6.308 7.593 1.00 1.64 O ATOM 0 H CYS A 35 -1.965 4.115 4.868 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.744 6.803 5.454 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.850 5.240 3.815 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.441 4.297 5.168 1.00 1.04 H new TER 549 CYS A 35