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 130:sc= -2.72! USER MOD Single : A 14 GLN : amide:sc= -1.16 K(o=-1.2,f=-4.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -139:sc= 0.0362 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= -0.529 (180deg=-0.529) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.495 K(o=-0.5,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ -142:sc= -0.683 (180deg=-2.15!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -1.47 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -11.231 8.695 4.978 1.00 2.43 N ATOM 2 CA ALA A 2 -11.885 7.596 4.221 1.00 1.90 C ATOM 3 C ALA A 2 -11.007 7.132 3.064 1.00 1.44 C ATOM 4 O ALA A 2 -11.271 7.450 1.904 1.00 2.03 O ATOM 5 CB ALA A 2 -13.243 8.048 3.706 1.00 2.69 C ATOM 0 HA ALA A 2 -12.027 6.753 4.898 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -13.712 7.234 3.153 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -13.877 8.327 4.548 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -13.115 8.907 3.048 1.00 2.69 H new ATOM 13 N CYS A 3 -9.962 6.377 3.387 1.00 0.88 N ATOM 14 CA CYS A 3 -9.044 5.869 2.374 1.00 0.81 C ATOM 15 C CYS A 3 -9.283 4.383 2.119 1.00 0.58 C ATOM 16 O CYS A 3 -9.750 3.660 2.999 1.00 0.52 O ATOM 17 CB CYS A 3 -7.595 6.101 2.809 1.00 1.15 C ATOM 18 SG CYS A 3 -7.104 5.163 4.292 1.00 1.56 S ATOM 0 H CYS A 3 -9.730 6.104 4.342 1.00 0.88 H new ATOM 0 HA CYS A 3 -9.228 6.410 1.446 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -6.933 5.832 1.986 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -7.450 7.164 3.000 1.00 1.15 H new ATOM 23 N LYS A 4 -8.962 3.935 0.908 1.00 0.55 N ATOM 24 CA LYS A 4 -9.146 2.535 0.537 1.00 0.36 C ATOM 25 C LYS A 4 -7.861 1.948 -0.033 1.00 0.31 C ATOM 26 O LYS A 4 -6.808 2.584 -0.001 1.00 0.47 O ATOM 27 CB LYS A 4 -10.284 2.400 -0.477 1.00 0.48 C ATOM 28 CG LYS A 4 -11.630 2.086 0.156 1.00 0.75 C ATOM 29 CD LYS A 4 -11.958 0.605 0.063 1.00 1.06 C ATOM 30 CE LYS A 4 -13.406 0.330 0.436 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.015 -0.713 -0.434 1.00 2.42 N ATOM 0 H LYS A 4 -8.574 4.520 0.168 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.406 1.977 1.437 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -10.366 3.327 -1.044 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.034 1.613 -1.188 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.622 2.393 1.202 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.410 2.664 -0.340 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -11.769 0.253 -0.951 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -11.298 0.043 0.724 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -13.458 0.010 1.477 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -13.983 1.251 0.356 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.002 -0.871 -0.147 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.988 -0.398 -1.425 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -13.480 -1.600 -0.339 1.00 2.42 H new ATOM 45 N ASP A 5 -7.951 0.722 -0.539 1.00 0.20 N ATOM 46 CA ASP A 5 -6.797 0.045 -1.096 1.00 0.25 C ATOM 47 C ASP A 5 -7.020 -0.355 -2.549 1.00 0.23 C ATOM 48 O ASP A 5 -8.054 -0.917 -2.908 1.00 0.26 O ATOM 49 CB ASP A 5 -6.465 -1.189 -0.259 1.00 0.32 C ATOM 50 CG ASP A 5 -7.615 -2.176 -0.198 1.00 0.40 C ATOM 51 OD1 ASP A 5 -7.966 -2.745 -1.252 1.00 1.24 O ATOM 52 OD2 ASP A 5 -8.164 -2.379 0.906 1.00 1.11 O ATOM 0 H ASP A 5 -8.815 0.181 -0.572 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.959 0.742 -1.071 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.588 -1.683 -0.678 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.203 -0.878 0.752 1.00 0.32 H new ATOM 57 N TYR A 6 -6.024 -0.062 -3.371 1.00 0.19 N ATOM 58 CA TYR A 6 -6.063 -0.381 -4.793 1.00 0.20 C ATOM 59 C TYR A 6 -5.928 -1.886 -5.023 1.00 0.19 C ATOM 60 O TYR A 6 -6.195 -2.379 -6.119 1.00 0.23 O ATOM 61 CB TYR A 6 -4.935 0.356 -5.526 1.00 0.20 C ATOM 62 CG TYR A 6 -5.427 1.405 -6.498 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.426 2.301 -6.138 1.00 1.24 C ATOM 64 CD2 TYR A 6 -4.893 1.498 -7.777 1.00 1.37 C ATOM 65 CE1 TYR A 6 -6.878 3.260 -7.025 1.00 1.33 C ATOM 66 CE2 TYR A 6 -5.339 2.454 -8.669 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.331 3.332 -8.289 1.00 0.94 C ATOM 68 OH TYR A 6 -6.778 4.285 -9.174 1.00 1.21 O ATOM 0 H TYR A 6 -5.166 0.403 -3.073 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.027 -0.058 -5.186 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.285 0.831 -4.791 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.328 -0.371 -6.066 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.856 2.247 -5.149 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.116 0.811 -8.079 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -7.655 3.949 -6.730 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -4.912 2.513 -9.659 1.00 1.54 H new ATOM 0 HH TYR A 6 -6.289 4.201 -10.019 1.00 1.21 H new ATOM 78 N LEU A 7 -5.500 -2.611 -3.992 1.00 0.18 N ATOM 79 CA LEU A 7 -5.318 -4.054 -4.098 1.00 0.19 C ATOM 80 C LEU A 7 -5.651 -4.746 -2.779 1.00 0.20 C ATOM 81 O LEU A 7 -5.953 -4.083 -1.787 1.00 0.20 O ATOM 82 CB LEU A 7 -3.883 -4.357 -4.519 1.00 0.18 C ATOM 83 CG LEU A 7 -3.639 -4.292 -6.026 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.297 -3.653 -6.313 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.718 -5.680 -6.649 1.00 0.21 C ATOM 0 H LEU A 7 -5.274 -2.223 -3.076 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.002 -4.440 -4.854 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.216 -3.651 -4.025 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.615 -5.352 -4.163 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.420 -3.677 -6.474 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.136 -3.613 -7.390 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.281 -2.642 -5.906 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.506 -4.243 -5.850 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.541 -5.608 -7.722 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -2.963 -6.324 -6.199 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.707 -6.102 -6.472 1.00 0.21 H new ATOM 97 N PRO A 8 -5.597 -6.091 -2.739 1.00 0.21 N ATOM 98 CA PRO A 8 -5.888 -6.851 -1.538 1.00 0.23 C ATOM 99 C PRO A 8 -4.680 -6.970 -0.626 1.00 0.21 C ATOM 100 O PRO A 8 -3.555 -6.646 -1.006 1.00 0.18 O ATOM 101 CB PRO A 8 -6.318 -8.202 -2.073 1.00 0.26 C ATOM 102 CG PRO A 8 -5.497 -8.380 -3.289 1.00 0.25 C ATOM 103 CD PRO A 8 -5.224 -6.996 -3.849 1.00 0.22 C ATOM 0 HA PRO A 8 -6.648 -6.375 -0.919 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.136 -8.995 -1.348 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.383 -8.220 -2.304 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.564 -8.891 -3.052 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -6.021 -8.995 -4.021 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.177 -6.876 -4.129 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.818 -6.801 -4.742 1.00 0.22 H new ATOM 111 N LYS A 9 -4.938 -7.424 0.582 1.00 0.23 N ATOM 112 CA LYS A 9 -3.898 -7.588 1.596 1.00 0.23 C ATOM 113 C LYS A 9 -2.702 -8.375 1.063 1.00 0.22 C ATOM 114 O LYS A 9 -1.588 -8.246 1.572 1.00 0.22 O ATOM 115 CB LYS A 9 -4.472 -8.289 2.828 1.00 0.26 C ATOM 116 CG LYS A 9 -5.809 -7.725 3.282 1.00 0.30 C ATOM 117 CD LYS A 9 -5.742 -7.198 4.707 1.00 1.00 C ATOM 118 CE LYS A 9 -7.130 -7.018 5.300 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.659 -8.287 5.871 1.00 2.12 N ATOM 0 H LYS A 9 -5.871 -7.692 0.896 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.547 -6.593 1.870 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.590 -9.350 2.610 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.757 -8.210 3.647 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.112 -6.922 2.611 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.572 -8.500 3.216 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.168 -7.889 5.325 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -5.214 -6.245 4.719 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.096 -6.256 6.079 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -7.810 -6.656 4.529 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -8.607 -8.122 6.265 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.716 -9.007 5.123 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -7.024 -8.620 6.624 1.00 2.12 H new ATOM 133 N SER A 10 -2.937 -9.197 0.046 1.00 0.22 N ATOM 134 CA SER A 10 -1.875 -10.009 -0.539 1.00 0.23 C ATOM 135 C SER A 10 -0.936 -9.172 -1.407 1.00 0.22 C ATOM 136 O SER A 10 0.211 -9.556 -1.636 1.00 0.24 O ATOM 137 CB SER A 10 -2.477 -11.142 -1.372 1.00 0.27 C ATOM 138 OG SER A 10 -3.681 -11.616 -0.793 1.00 1.24 O ATOM 0 H SER A 10 -3.851 -9.319 -0.390 1.00 0.22 H new ATOM 0 HA SER A 10 -1.291 -10.428 0.281 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.671 -10.789 -2.385 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.761 -11.960 -1.451 1.00 0.27 H new ATOM 0 HG SER A 10 -4.047 -12.338 -1.345 1.00 1.24 H new ATOM 144 N GLU A 11 -1.425 -8.037 -1.900 1.00 0.23 N ATOM 145 CA GLU A 11 -0.621 -7.169 -2.752 1.00 0.26 C ATOM 146 C GLU A 11 -0.032 -6.012 -1.968 1.00 0.26 C ATOM 147 O GLU A 11 1.099 -5.590 -2.206 1.00 0.30 O ATOM 148 CB GLU A 11 -1.503 -6.607 -3.858 1.00 0.31 C ATOM 149 CG GLU A 11 -1.320 -7.275 -5.209 1.00 0.38 C ATOM 150 CD GLU A 11 -0.521 -6.426 -6.178 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.203 -5.519 -5.716 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.619 -6.667 -7.400 1.00 1.16 O ATOM 0 H GLU A 11 -2.371 -7.699 -1.724 1.00 0.23 H new ATOM 0 HA GLU A 11 0.197 -7.760 -3.165 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.546 -6.703 -3.558 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.298 -5.542 -3.963 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.817 -8.232 -5.071 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.298 -7.488 -5.640 1.00 0.38 H new ATOM 159 N CYS A 12 -0.820 -5.493 -1.046 1.00 0.26 N ATOM 160 CA CYS A 12 -0.402 -4.372 -0.234 1.00 0.30 C ATOM 161 C CYS A 12 0.086 -4.852 1.121 1.00 0.24 C ATOM 162 O CYS A 12 -0.698 -5.305 1.955 1.00 0.28 O ATOM 163 CB CYS A 12 -1.565 -3.401 -0.083 1.00 0.46 C ATOM 164 SG CYS A 12 -1.621 -2.111 -1.349 1.00 0.80 S ATOM 0 H CYS A 12 -1.759 -5.834 -0.842 1.00 0.26 H new ATOM 0 HA CYS A 12 0.427 -3.858 -0.721 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.499 -3.963 -0.111 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.505 -2.930 0.898 1.00 0.46 H new ATOM 169 N THR A 13 1.391 -4.763 1.324 1.00 0.22 N ATOM 170 CA THR A 13 2.001 -5.201 2.568 1.00 0.20 C ATOM 171 C THR A 13 2.705 -4.040 3.253 1.00 0.22 C ATOM 172 O THR A 13 3.288 -3.185 2.589 1.00 0.23 O ATOM 173 CB THR A 13 2.996 -6.334 2.285 1.00 0.19 C ATOM 174 OG1 THR A 13 3.849 -5.998 1.207 1.00 0.19 O ATOM 175 CG2 THR A 13 2.322 -7.644 1.931 1.00 0.21 C ATOM 0 H THR A 13 2.050 -4.390 0.640 1.00 0.22 H new ATOM 0 HA THR A 13 1.221 -5.569 3.234 1.00 0.20 H new ATOM 0 HB THR A 13 3.556 -6.461 3.211 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.781 -6.152 1.467 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.080 -8.404 1.742 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.687 -7.962 2.758 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.713 -7.510 1.037 1.00 0.21 H new ATOM 183 N GLN A 14 2.663 -4.016 4.585 1.00 0.29 N ATOM 184 CA GLN A 14 3.324 -2.957 5.342 1.00 0.33 C ATOM 185 C GLN A 14 4.742 -2.767 4.818 1.00 0.28 C ATOM 186 O GLN A 14 5.289 -1.664 4.832 1.00 0.31 O ATOM 187 CB GLN A 14 3.339 -3.297 6.833 1.00 0.42 C ATOM 188 CG GLN A 14 1.979 -3.717 7.373 1.00 0.72 C ATOM 189 CD GLN A 14 0.873 -2.747 6.994 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.718 -1.695 7.615 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.097 -3.096 5.972 1.00 0.77 N ATOM 0 H GLN A 14 2.183 -4.711 5.156 1.00 0.29 H new ATOM 0 HA GLN A 14 2.772 -2.026 5.215 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.054 -4.101 7.007 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.691 -2.430 7.392 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.733 -4.709 6.994 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.032 -3.795 8.459 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.261 -3.977 5.485 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.662 -2.482 5.675 1.00 0.77 H new ATOM 200 N PHE A 15 5.307 -3.860 4.317 1.00 0.25 N ATOM 201 CA PHE A 15 6.636 -3.852 3.734 1.00 0.26 C ATOM 202 C PHE A 15 6.706 -2.890 2.554 1.00 0.22 C ATOM 203 O PHE A 15 7.690 -2.173 2.379 1.00 0.24 O ATOM 204 CB PHE A 15 6.998 -5.267 3.282 1.00 0.29 C ATOM 205 CG PHE A 15 7.930 -5.977 4.220 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.286 -5.696 4.201 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.456 -6.921 5.116 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.154 -6.341 5.057 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.321 -7.571 5.977 1.00 1.17 C ATOM 210 CZ PHE A 15 9.672 -7.281 5.948 1.00 0.52 C ATOM 0 H PHE A 15 4.854 -4.774 4.305 1.00 0.25 H new ATOM 0 HA PHE A 15 7.349 -3.514 4.486 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.084 -5.852 3.180 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.457 -5.218 2.295 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.669 -4.962 3.507 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.401 -7.151 5.142 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.209 -6.112 5.031 1.00 1.29 H new ATOM 0 HE2 PHE A 15 7.941 -8.305 6.672 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.349 -7.788 6.620 1.00 0.52 H new ATOM 220 N ARG A 16 5.652 -2.885 1.747 1.00 0.19 N ATOM 221 CA ARG A 16 5.583 -2.019 0.577 1.00 0.20 C ATOM 222 C ARG A 16 5.783 -0.560 0.958 1.00 0.17 C ATOM 223 O ARG A 16 6.566 0.143 0.329 1.00 0.19 O ATOM 224 CB ARG A 16 4.245 -2.206 -0.140 1.00 0.32 C ATOM 225 CG ARG A 16 3.955 -3.647 -0.501 1.00 0.24 C ATOM 226 CD ARG A 16 4.959 -4.189 -1.507 1.00 0.40 C ATOM 227 NE ARG A 16 5.420 -5.529 -1.153 1.00 0.78 N ATOM 228 CZ ARG A 16 6.402 -6.167 -1.787 1.00 0.89 C ATOM 229 NH1 ARG A 16 7.029 -5.590 -2.804 1.00 1.49 N ATOM 230 NH2 ARG A 16 6.758 -7.385 -1.401 1.00 1.39 N ATOM 0 H ARG A 16 4.830 -3.474 1.883 1.00 0.19 H new ATOM 0 HA ARG A 16 6.389 -2.300 -0.100 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.444 -1.830 0.497 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.240 -1.603 -1.048 1.00 0.32 H new ATOM 0 HG2 ARG A 16 3.977 -4.259 0.401 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.949 -3.723 -0.914 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.504 -4.212 -2.497 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.814 -3.515 -1.565 1.00 0.40 H new ATOM 0 HE ARG A 16 4.963 -6.004 -0.375 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.760 -4.653 -3.104 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.780 -6.083 -3.286 1.00 1.49 H new ATOM 0 HH21 ARG A 16 6.280 -7.832 -0.619 1.00 1.39 H new ATOM 0 HH22 ARG A 16 7.510 -7.874 -1.886 1.00 1.39 H new ATOM 244 N CYS A 17 5.083 -0.103 1.986 1.00 0.24 N ATOM 245 CA CYS A 17 5.216 1.281 2.421 1.00 0.33 C ATOM 246 C CYS A 17 6.594 1.540 3.016 1.00 0.34 C ATOM 247 O CYS A 17 7.068 2.674 3.045 1.00 0.45 O ATOM 248 CB CYS A 17 4.135 1.640 3.434 1.00 0.48 C ATOM 249 SG CYS A 17 2.549 2.122 2.683 1.00 0.58 S ATOM 0 H CYS A 17 4.425 -0.662 2.529 1.00 0.24 H new ATOM 0 HA CYS A 17 5.095 1.914 1.542 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.970 0.787 4.092 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.494 2.459 4.058 1.00 0.48 H new ATOM 254 N ARG A 18 7.230 0.486 3.494 1.00 0.30 N ATOM 255 CA ARG A 18 8.555 0.606 4.089 1.00 0.40 C ATOM 256 C ARG A 18 9.589 1.029 3.075 1.00 0.41 C ATOM 257 O ARG A 18 10.417 1.906 3.320 1.00 0.51 O ATOM 258 CB ARG A 18 9.015 -0.746 4.640 1.00 0.45 C ATOM 259 CG ARG A 18 9.464 -0.694 6.092 1.00 0.60 C ATOM 260 CD ARG A 18 10.948 -0.995 6.231 1.00 1.08 C ATOM 261 NE ARG A 18 11.574 -0.192 7.278 1.00 1.48 N ATOM 262 CZ ARG A 18 11.299 -0.319 8.574 1.00 2.14 C ATOM 263 NH1 ARG A 18 10.411 -1.214 8.987 1.00 2.62 N ATOM 264 NH2 ARG A 18 11.914 0.453 9.460 1.00 2.87 N ATOM 0 H ARG A 18 6.854 -0.462 3.483 1.00 0.30 H new ATOM 0 HA ARG A 18 8.471 1.355 4.876 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.199 -1.463 4.547 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.837 -1.117 4.028 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.252 0.293 6.504 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.890 -1.413 6.677 1.00 0.60 H new ATOM 0 HD2 ARG A 18 11.084 -2.053 6.456 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.447 -0.804 5.281 1.00 1.08 H new ATOM 0 HE ARG A 18 12.262 0.507 7.000 1.00 1.48 H new ATOM 0 HH11 ARG A 18 9.935 -1.810 8.310 1.00 2.62 H new ATOM 0 HH12 ARG A 18 10.205 -1.306 9.982 1.00 2.62 H new ATOM 0 HH21 ARG A 18 12.597 1.143 9.148 1.00 2.87 H new ATOM 0 HH22 ARG A 18 11.704 0.356 10.453 1.00 2.87 H new ATOM 278 N THR A 19 9.578 0.319 1.975 1.00 0.36 N ATOM 279 CA THR A 19 10.554 0.506 0.932 1.00 0.41 C ATOM 280 C THR A 19 9.956 0.982 -0.398 1.00 0.38 C ATOM 281 O THR A 19 10.619 1.680 -1.165 1.00 0.59 O ATOM 282 CB THR A 19 11.272 -0.826 0.804 1.00 0.48 C ATOM 283 OG1 THR A 19 12.144 -0.853 -0.311 1.00 0.56 O ATOM 284 CG2 THR A 19 10.315 -1.991 0.701 1.00 0.46 C ATOM 0 H THR A 19 8.890 -0.407 1.777 1.00 0.36 H new ATOM 0 HA THR A 19 11.241 1.311 1.195 1.00 0.41 H new ATOM 0 HB THR A 19 11.854 -0.929 1.720 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.588 -1.725 -0.358 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.880 -2.919 0.611 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.692 -2.030 1.595 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.682 -1.865 -0.177 1.00 0.46 H new ATOM 292 N SER A 20 8.714 0.594 -0.678 1.00 0.33 N ATOM 293 CA SER A 20 8.053 0.978 -1.929 1.00 0.32 C ATOM 294 C SER A 20 7.080 2.142 -1.728 1.00 0.28 C ATOM 295 O SER A 20 6.111 2.035 -0.979 1.00 0.42 O ATOM 296 CB SER A 20 7.309 -0.221 -2.520 1.00 0.35 C ATOM 297 OG SER A 20 7.293 -0.164 -3.936 1.00 0.73 O ATOM 0 H SER A 20 8.144 0.016 -0.060 1.00 0.33 H new ATOM 0 HA SER A 20 8.829 1.307 -2.620 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.787 -1.145 -2.196 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.287 -0.241 -2.142 1.00 0.35 H new ATOM 0 HG SER A 20 6.410 -0.433 -4.264 1.00 0.73 H new ATOM 303 N MET A 21 7.346 3.253 -2.410 1.00 0.27 N ATOM 304 CA MET A 21 6.498 4.440 -2.312 1.00 0.25 C ATOM 305 C MET A 21 5.235 4.307 -3.168 1.00 0.25 C ATOM 306 O MET A 21 4.162 4.769 -2.783 1.00 0.38 O ATOM 307 CB MET A 21 7.284 5.682 -2.742 1.00 0.35 C ATOM 308 CG MET A 21 7.814 6.502 -1.578 1.00 0.42 C ATOM 309 SD MET A 21 9.011 7.747 -2.096 1.00 0.95 S ATOM 310 CE MET A 21 9.291 8.612 -0.552 1.00 1.66 C ATOM 0 H MET A 21 8.143 3.357 -3.038 1.00 0.27 H new ATOM 0 HA MET A 21 6.190 4.541 -1.271 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.121 5.373 -3.368 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.642 6.313 -3.357 1.00 0.35 H new ATOM 0 HG2 MET A 21 6.981 6.992 -1.074 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.279 5.836 -0.851 1.00 0.42 H new ATOM 0 HE1 MET A 21 10.012 9.414 -0.710 1.00 1.66 H new ATOM 0 HE2 MET A 21 8.351 9.033 -0.195 1.00 1.66 H new ATOM 0 HE3 MET A 21 9.681 7.915 0.190 1.00 1.66 H new ATOM 320 N LYS A 22 5.379 3.693 -4.337 1.00 0.28 N ATOM 321 CA LYS A 22 4.261 3.516 -5.264 1.00 0.35 C ATOM 322 C LYS A 22 3.070 2.815 -4.608 1.00 0.32 C ATOM 323 O LYS A 22 1.926 3.243 -4.763 1.00 0.47 O ATOM 324 CB LYS A 22 4.723 2.718 -6.486 1.00 0.45 C ATOM 325 CG LYS A 22 3.634 2.497 -7.523 1.00 0.58 C ATOM 326 CD LYS A 22 3.788 1.152 -8.214 1.00 1.33 C ATOM 327 CE LYS A 22 2.688 0.923 -9.238 1.00 1.62 C ATOM 328 NZ LYS A 22 1.417 0.479 -8.600 1.00 2.35 N ATOM 0 H LYS A 22 6.263 3.307 -4.669 1.00 0.28 H new ATOM 0 HA LYS A 22 3.929 4.508 -5.569 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.557 3.240 -6.955 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.098 1.750 -6.155 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.657 2.551 -7.043 1.00 0.58 H new ATOM 0 HG3 LYS A 22 3.669 3.295 -8.265 1.00 0.58 H new ATOM 0 HD2 LYS A 22 4.760 1.103 -8.705 1.00 1.33 H new ATOM 0 HD3 LYS A 22 3.766 0.355 -7.471 1.00 1.33 H new ATOM 0 HE2 LYS A 22 2.512 1.844 -9.794 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.014 0.173 -9.959 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 0.693 0.334 -9.332 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 1.578 -0.413 -8.090 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 1.092 1.206 -7.931 1.00 2.35 H new ATOM 342 N TYR A 23 3.342 1.728 -3.898 1.00 0.24 N ATOM 343 CA TYR A 23 2.293 0.950 -3.239 1.00 0.23 C ATOM 344 C TYR A 23 1.575 1.746 -2.156 1.00 0.25 C ATOM 345 O TYR A 23 0.446 1.427 -1.784 1.00 0.33 O ATOM 346 CB TYR A 23 2.891 -0.305 -2.614 1.00 0.25 C ATOM 347 CG TYR A 23 3.172 -1.400 -3.609 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.902 -1.144 -4.759 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.709 -2.689 -3.396 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.164 -2.146 -5.674 1.00 1.26 C ATOM 351 CE2 TYR A 23 2.966 -3.697 -4.302 1.00 1.18 C ATOM 352 CZ TYR A 23 3.694 -3.422 -5.440 1.00 0.36 C ATOM 353 OH TYR A 23 3.952 -4.424 -6.348 1.00 0.44 O ATOM 0 H TYR A 23 4.284 1.361 -3.761 1.00 0.24 H new ATOM 0 HA TYR A 23 1.564 0.686 -4.005 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.818 -0.041 -2.106 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.207 -0.683 -1.854 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.272 -0.146 -4.943 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.138 -2.908 -2.506 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.733 -1.932 -6.567 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.599 -4.696 -4.121 1.00 1.18 H new ATOM 0 HH TYR A 23 3.552 -5.262 -6.033 1.00 0.44 H new ATOM 363 N ARG A 24 2.248 2.753 -1.629 1.00 0.25 N ATOM 364 CA ARG A 24 1.682 3.565 -0.552 1.00 0.29 C ATOM 365 C ARG A 24 0.681 4.599 -1.057 1.00 0.31 C ATOM 366 O ARG A 24 -0.480 4.605 -0.650 1.00 0.32 O ATOM 367 CB ARG A 24 2.795 4.291 0.212 1.00 0.35 C ATOM 368 CG ARG A 24 4.152 3.617 0.129 1.00 0.36 C ATOM 369 CD ARG A 24 5.156 4.283 1.054 1.00 0.31 C ATOM 370 NE ARG A 24 6.504 3.746 0.877 1.00 0.36 N ATOM 371 CZ ARG A 24 7.617 4.453 1.072 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.552 5.722 1.460 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.800 3.887 0.886 1.00 0.47 N ATOM 0 H ARG A 24 3.184 3.032 -1.924 1.00 0.25 H new ATOM 0 HA ARG A 24 1.154 2.875 0.106 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.882 5.306 -0.175 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.507 4.373 1.260 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.054 2.564 0.393 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.518 3.656 -0.897 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.166 5.357 0.866 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.843 4.144 2.089 1.00 0.31 H new ATOM 0 HE ARG A 24 6.598 2.773 0.587 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.645 6.163 1.611 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.409 6.255 1.607 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.858 2.911 0.594 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.653 4.427 1.035 1.00 0.47 H new ATOM 387 N LEU A 25 1.150 5.496 -1.909 1.00 0.32 N ATOM 388 CA LEU A 25 0.312 6.567 -2.431 1.00 0.37 C ATOM 389 C LEU A 25 -0.341 6.215 -3.764 1.00 0.36 C ATOM 390 O LEU A 25 -1.517 6.507 -3.982 1.00 0.39 O ATOM 391 CB LEU A 25 1.153 7.834 -2.586 1.00 0.42 C ATOM 392 CG LEU A 25 2.080 8.163 -1.400 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.454 7.744 -0.071 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.440 7.501 -1.580 1.00 0.42 C ATOM 0 H LEU A 25 2.109 5.505 -2.256 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.496 6.726 -1.717 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.762 7.737 -3.485 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.482 8.678 -2.745 1.00 0.42 H new ATOM 0 HG LEU A 25 2.219 9.244 -1.379 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.134 7.990 0.745 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.511 8.273 0.070 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.270 6.670 -0.078 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.079 7.746 -0.732 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.314 6.420 -1.639 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.902 7.863 -2.499 1.00 0.42 H new ATOM 406 N ASN A 26 0.428 5.618 -4.663 1.00 0.34 N ATOM 407 CA ASN A 26 -0.083 5.267 -5.982 1.00 0.36 C ATOM 408 C ASN A 26 -1.066 4.100 -5.916 1.00 0.32 C ATOM 409 O ASN A 26 -2.075 4.091 -6.621 1.00 0.38 O ATOM 410 CB ASN A 26 1.082 4.935 -6.908 1.00 0.37 C ATOM 411 CG ASN A 26 0.800 5.310 -8.350 1.00 0.54 C ATOM 412 OD1 ASN A 26 -0.314 5.706 -8.694 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.811 5.189 -9.203 1.00 1.28 N ATOM 0 H ASN A 26 1.404 5.367 -4.505 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.628 6.125 -6.377 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.974 5.460 -6.567 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.297 3.868 -6.848 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.680 5.428 -10.186 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.718 4.857 -8.875 1.00 1.28 H new ATOM 420 N LEU A 27 -0.780 3.126 -5.061 1.00 0.27 N ATOM 421 CA LEU A 27 -1.651 1.973 -4.899 1.00 0.27 C ATOM 422 C LEU A 27 -2.595 2.200 -3.712 1.00 0.25 C ATOM 423 O LEU A 27 -3.244 3.243 -3.636 1.00 0.28 O ATOM 424 CB LEU A 27 -0.802 0.714 -4.719 1.00 0.29 C ATOM 425 CG LEU A 27 -1.359 -0.551 -5.366 1.00 0.63 C ATOM 426 CD1 LEU A 27 -1.587 -0.329 -6.854 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.413 -1.721 -5.132 1.00 1.05 C ATOM 0 H LEU A 27 0.050 3.113 -4.469 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.265 1.839 -5.789 1.00 0.27 H new ATOM 0 HB2 LEU A 27 0.190 0.904 -5.128 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -0.677 0.531 -3.652 1.00 0.29 H new ATOM 0 HG LEU A 27 -2.319 -0.788 -4.907 1.00 0.63 H new ATOM 0 HD11 LEU A 27 -1.984 -1.240 -7.301 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -2.298 0.485 -6.996 1.00 0.91 H new ATOM 0 HD13 LEU A 27 -0.642 -0.072 -7.333 1.00 0.91 H new ATOM 0 HD21 LEU A 27 -0.821 -2.618 -5.598 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.560 -1.495 -5.569 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.299 -1.889 -4.061 1.00 1.05 H new ATOM 439 N CYS A 28 -2.680 1.245 -2.785 1.00 0.25 N ATOM 440 CA CYS A 28 -3.552 1.398 -1.633 1.00 0.23 C ATOM 441 C CYS A 28 -2.972 2.395 -0.642 1.00 0.22 C ATOM 442 O CYS A 28 -1.756 2.497 -0.483 1.00 0.22 O ATOM 443 CB CYS A 28 -3.696 0.057 -0.944 1.00 0.25 C ATOM 444 SG CYS A 28 -2.133 -0.511 -0.236 1.00 0.50 S ATOM 0 H CYS A 28 -2.159 0.368 -2.813 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.520 1.764 -1.976 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.445 0.133 -0.156 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.060 -0.681 -1.659 1.00 0.25 H new ATOM 449 N LYS A 29 -3.852 3.103 0.040 1.00 0.24 N ATOM 450 CA LYS A 29 -3.442 4.068 1.042 1.00 0.27 C ATOM 451 C LYS A 29 -3.167 3.395 2.382 1.00 0.27 C ATOM 452 O LYS A 29 -2.081 3.503 2.939 1.00 0.30 O ATOM 453 CB LYS A 29 -4.512 5.146 1.203 1.00 0.33 C ATOM 454 CG LYS A 29 -4.673 6.021 -0.031 1.00 0.31 C ATOM 455 CD LYS A 29 -4.167 7.433 0.215 1.00 0.81 C ATOM 456 CE LYS A 29 -2.678 7.446 0.519 1.00 0.97 C ATOM 457 NZ LYS A 29 -2.410 7.379 1.982 1.00 1.30 N ATOM 0 H LYS A 29 -4.862 3.027 -0.083 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.515 4.531 0.703 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.466 4.670 1.430 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.259 5.775 2.056 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.128 5.579 -0.865 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.724 6.055 -0.319 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -4.366 8.050 -0.661 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -4.713 7.877 1.047 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.199 6.602 0.023 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -2.232 8.352 0.109 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -1.599 7.987 2.215 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -3.248 7.705 2.504 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -2.195 6.398 2.251 1.00 1.30 H new ATOM 471 N LYS A 30 -4.188 2.732 2.909 1.00 0.27 N ATOM 472 CA LYS A 30 -4.096 2.076 4.207 1.00 0.31 C ATOM 473 C LYS A 30 -3.464 0.687 4.160 1.00 0.29 C ATOM 474 O LYS A 30 -2.537 0.402 4.915 1.00 0.31 O ATOM 475 CB LYS A 30 -5.484 1.973 4.835 1.00 0.36 C ATOM 476 CG LYS A 30 -5.502 1.176 6.126 1.00 0.46 C ATOM 477 CD LYS A 30 -4.946 1.987 7.283 1.00 0.57 C ATOM 478 CE LYS A 30 -5.538 1.546 8.612 1.00 1.03 C ATOM 479 NZ LYS A 30 -6.077 2.697 9.389 1.00 1.66 N ATOM 0 H LYS A 30 -5.096 2.634 2.454 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.436 2.699 4.810 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.862 2.977 5.031 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.165 1.510 4.121 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.523 0.869 6.352 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.915 0.266 6.002 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -3.862 1.881 7.314 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.159 3.044 7.122 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.335 0.824 8.433 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -4.773 1.038 9.199 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.472 2.354 10.288 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -5.312 3.374 9.582 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -6.825 3.167 8.840 1.00 1.66 H new ATOM 493 N THR A 31 -4.005 -0.197 3.327 1.00 0.28 N ATOM 494 CA THR A 31 -3.511 -1.571 3.266 1.00 0.32 C ATOM 495 C THR A 31 -1.991 -1.641 3.146 1.00 0.30 C ATOM 496 O THR A 31 -1.372 -2.604 3.600 1.00 0.37 O ATOM 497 CB THR A 31 -4.164 -2.334 2.118 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.576 -2.335 2.248 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.714 -3.772 2.054 1.00 0.54 C ATOM 0 H THR A 31 -4.776 0.008 2.692 1.00 0.28 H new ATOM 0 HA THR A 31 -3.786 -2.042 4.210 1.00 0.32 H new ATOM 0 HB THR A 31 -3.858 -1.819 1.208 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.941 -3.153 1.850 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.208 -4.271 1.220 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.634 -3.809 1.911 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.975 -4.277 2.984 1.00 0.54 H new ATOM 507 N CYS A 32 -1.394 -0.629 2.542 1.00 0.24 N ATOM 508 CA CYS A 32 0.065 -0.603 2.380 1.00 0.26 C ATOM 509 C CYS A 32 0.743 -0.246 3.699 1.00 0.24 C ATOM 510 O CYS A 32 1.945 -0.448 3.870 1.00 0.26 O ATOM 511 CB CYS A 32 0.487 0.384 1.283 1.00 0.31 C ATOM 512 SG CYS A 32 2.276 0.738 1.225 1.00 0.89 S ATOM 0 H CYS A 32 -1.881 0.180 2.157 1.00 0.24 H new ATOM 0 HA CYS A 32 0.383 -1.601 2.078 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.177 -0.014 0.316 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.051 1.321 1.429 1.00 0.31 H new ATOM 517 N GLY A 33 -0.044 0.272 4.630 1.00 0.24 N ATOM 518 CA GLY A 33 0.482 0.641 5.933 1.00 0.29 C ATOM 519 C GLY A 33 0.998 2.070 5.995 1.00 0.35 C ATOM 520 O GLY A 33 2.076 2.318 6.536 1.00 0.46 O ATOM 0 H GLY A 33 -1.042 0.445 4.508 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.300 0.512 6.682 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.291 -0.041 6.196 1.00 0.29 H new ATOM 524 N THR A 34 0.229 3.016 5.459 1.00 0.34 N ATOM 525 CA THR A 34 0.629 4.423 5.483 1.00 0.44 C ATOM 526 C THR A 34 -0.537 5.329 5.872 1.00 0.52 C ATOM 527 O THR A 34 -0.348 6.334 6.557 1.00 0.68 O ATOM 528 CB THR A 34 1.199 4.863 4.131 1.00 0.51 C ATOM 529 OG1 THR A 34 1.420 6.262 4.115 1.00 1.06 O ATOM 530 CG2 THR A 34 0.310 4.531 2.956 1.00 0.54 C ATOM 0 H THR A 34 -0.667 2.837 5.006 1.00 0.34 H new ATOM 0 HA THR A 34 1.409 4.518 6.239 1.00 0.44 H new ATOM 0 HB THR A 34 2.130 4.307 4.023 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.786 6.526 3.245 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.781 4.874 2.035 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.159 3.453 2.907 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.653 5.027 3.077 1.00 0.54 H new ATOM 538 N CYS A 35 -1.743 4.975 5.434 1.00 0.49 N ATOM 539 CA CYS A 35 -2.926 5.772 5.747 1.00 0.62 C ATOM 540 C CYS A 35 -3.141 5.857 7.255 1.00 0.95 C ATOM 541 O CYS A 35 -3.612 6.913 7.726 1.00 1.71 O ATOM 542 CB CYS A 35 -4.170 5.182 5.079 1.00 1.04 C ATOM 543 SG CYS A 35 -5.621 6.284 5.109 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.834 4.867 7.952 1.00 1.64 O ATOM 0 H CYS A 35 -1.926 4.148 4.866 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.761 6.777 5.359 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.933 4.939 4.043 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.427 4.246 5.575 1.00 1.04 H new TER 549 CYS A 35