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 -100:sc= -2.47! USER MOD Single : A 14 GLN : amide:sc= 0.0588 K(o=0.059,f=-0.59) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -159:sc= 1.35 USER MOD Single : A 21 MET CE :methyl -142:sc= -2.55 (180deg=-5.95!) 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= 0 X(o=0,f=0) 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 -166:sc= -1.18 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -11.093 8.516 4.880 1.00 2.43 N ATOM 2 CA ALA A 2 -11.827 7.331 4.365 1.00 1.90 C ATOM 3 C ALA A 2 -11.160 6.779 3.109 1.00 1.44 C ATOM 4 O ALA A 2 -11.792 6.657 2.059 1.00 2.03 O ATOM 5 CB ALA A 2 -13.277 7.693 4.081 1.00 2.69 C ATOM 0 HA ALA A 2 -11.802 6.555 5.130 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -13.804 6.816 3.704 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -13.753 8.035 5.000 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -13.314 8.487 3.335 1.00 2.69 H new ATOM 13 N CYS A 3 -9.879 6.445 3.224 1.00 0.88 N ATOM 14 CA CYS A 3 -9.125 5.904 2.099 1.00 0.81 C ATOM 15 C CYS A 3 -9.519 4.455 1.829 1.00 0.58 C ATOM 16 O CYS A 3 -10.492 3.951 2.392 1.00 0.52 O ATOM 17 CB CYS A 3 -7.623 5.997 2.375 1.00 1.15 C ATOM 18 SG CYS A 3 -7.052 4.952 3.754 1.00 1.56 S ATOM 0 H CYS A 3 -9.341 6.540 4.085 1.00 0.88 H new ATOM 0 HA CYS A 3 -9.361 6.495 1.214 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -7.081 5.716 1.472 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -7.368 7.035 2.590 1.00 1.15 H new ATOM 23 N LYS A 4 -8.762 3.788 0.963 1.00 0.55 N ATOM 24 CA LYS A 4 -9.039 2.398 0.621 1.00 0.36 C ATOM 25 C LYS A 4 -7.814 1.724 0.017 1.00 0.31 C ATOM 26 O LYS A 4 -6.747 2.329 -0.097 1.00 0.47 O ATOM 27 CB LYS A 4 -10.214 2.316 -0.355 1.00 0.48 C ATOM 28 CG LYS A 4 -11.566 2.184 0.329 1.00 0.75 C ATOM 29 CD LYS A 4 -12.457 1.179 -0.383 1.00 1.06 C ATOM 30 CE LYS A 4 -13.927 1.539 -0.241 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.383 2.452 -1.325 1.00 2.42 N ATOM 0 H LYS A 4 -7.953 4.187 0.486 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.299 1.873 1.540 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -10.218 3.208 -0.981 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.066 1.463 -1.017 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.422 1.874 1.364 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.059 3.156 0.353 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -12.191 1.140 -1.439 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -12.284 0.184 0.026 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -14.527 0.629 -0.257 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -14.093 2.013 0.726 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.390 2.673 -1.192 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.828 3.331 -1.294 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -14.249 1.990 -2.247 1.00 2.42 H new ATOM 45 N ASP A 5 -7.979 0.463 -0.359 1.00 0.20 N ATOM 46 CA ASP A 5 -6.904 -0.315 -0.943 1.00 0.25 C ATOM 47 C ASP A 5 -7.141 -0.546 -2.430 1.00 0.23 C ATOM 48 O ASP A 5 -8.181 -1.067 -2.834 1.00 0.26 O ATOM 49 CB ASP A 5 -6.783 -1.654 -0.217 1.00 0.32 C ATOM 50 CG ASP A 5 -8.017 -2.518 -0.383 1.00 0.40 C ATOM 51 OD1 ASP A 5 -9.115 -1.955 -0.577 1.00 1.11 O ATOM 52 OD2 ASP A 5 -7.886 -3.759 -0.320 1.00 1.24 O ATOM 0 H ASP A 5 -8.859 -0.044 -0.267 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.975 0.243 -0.831 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.914 -2.192 -0.595 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.610 -1.474 0.844 1.00 0.32 H new ATOM 57 N TYR A 6 -6.163 -0.159 -3.234 1.00 0.19 N ATOM 58 CA TYR A 6 -6.242 -0.321 -4.682 1.00 0.20 C ATOM 59 C TYR A 6 -6.044 -1.780 -5.091 1.00 0.19 C ATOM 60 O TYR A 6 -6.164 -2.121 -6.266 1.00 0.23 O ATOM 61 CB TYR A 6 -5.183 0.549 -5.367 1.00 0.20 C ATOM 62 CG TYR A 6 -5.658 1.181 -6.656 1.00 0.41 C ATOM 63 CD1 TYR A 6 -5.773 0.431 -7.820 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.992 2.528 -6.709 1.00 1.37 C ATOM 65 CE1 TYR A 6 -6.206 1.006 -9.000 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.427 3.110 -7.884 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.532 2.345 -9.026 1.00 0.94 C ATOM 68 OH TYR A 6 -6.964 2.921 -10.199 1.00 1.21 O ATOM 0 H TYR A 6 -5.298 0.273 -2.908 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.237 -0.007 -4.998 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.872 1.336 -4.680 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.303 -0.060 -5.574 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -5.520 -0.619 -7.802 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -5.910 3.131 -5.817 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -6.288 0.409 -9.897 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -6.683 4.159 -7.908 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.153 3.870 -10.047 1.00 1.21 H new ATOM 78 N LEU A 7 -5.732 -2.634 -4.118 1.00 0.18 N ATOM 79 CA LEU A 7 -5.503 -4.049 -4.383 1.00 0.19 C ATOM 80 C LEU A 7 -5.760 -4.882 -3.133 1.00 0.20 C ATOM 81 O LEU A 7 -6.024 -4.341 -2.059 1.00 0.20 O ATOM 82 CB LEU A 7 -4.062 -4.265 -4.843 1.00 0.18 C ATOM 83 CG LEU A 7 -3.799 -4.035 -6.330 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.402 -3.474 -6.529 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.976 -5.333 -7.106 1.00 0.21 C ATOM 0 H LEU A 7 -5.632 -2.368 -3.138 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.193 -4.365 -5.166 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.414 -3.600 -4.271 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.770 -5.285 -4.595 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.520 -3.311 -6.710 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.223 -3.313 -7.592 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.311 -2.526 -5.998 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.668 -4.179 -6.140 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.785 -5.153 -8.164 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.274 -6.079 -6.732 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.995 -5.697 -6.978 1.00 0.21 H new ATOM 97 N PRO A 8 -5.675 -6.218 -3.252 1.00 0.21 N ATOM 98 CA PRO A 8 -5.886 -7.134 -2.134 1.00 0.23 C ATOM 99 C PRO A 8 -4.971 -6.869 -0.968 1.00 0.21 C ATOM 100 O PRO A 8 -3.994 -6.126 -1.061 1.00 0.18 O ATOM 101 CB PRO A 8 -5.588 -8.507 -2.712 1.00 0.26 C ATOM 102 CG PRO A 8 -5.871 -8.339 -4.144 1.00 0.25 C ATOM 103 CD PRO A 8 -5.361 -6.964 -4.481 1.00 0.22 C ATOM 0 HA PRO A 8 -6.896 -7.027 -1.738 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -4.553 -8.801 -2.538 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -6.217 -9.277 -2.265 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -5.369 -9.103 -4.738 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -6.938 -8.426 -4.349 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.293 -6.966 -4.697 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.862 -6.544 -5.353 1.00 0.22 H new ATOM 111 N LYS A 9 -5.311 -7.503 0.125 1.00 0.23 N ATOM 112 CA LYS A 9 -4.545 -7.383 1.358 1.00 0.23 C ATOM 113 C LYS A 9 -3.104 -7.850 1.156 1.00 0.22 C ATOM 114 O LYS A 9 -2.218 -7.515 1.943 1.00 0.22 O ATOM 115 CB LYS A 9 -5.204 -8.198 2.472 1.00 0.26 C ATOM 116 CG LYS A 9 -6.670 -7.859 2.689 1.00 0.30 C ATOM 117 CD LYS A 9 -6.834 -6.661 3.610 1.00 1.00 C ATOM 118 CE LYS A 9 -8.095 -6.773 4.451 1.00 1.48 C ATOM 119 NZ LYS A 9 -8.802 -5.468 4.568 1.00 2.12 N ATOM 0 H LYS A 9 -6.122 -8.117 0.195 1.00 0.23 H new ATOM 0 HA LYS A 9 -4.529 -6.331 1.644 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.116 -9.258 2.235 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.660 -8.033 3.402 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -7.142 -7.649 1.729 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -7.185 -8.720 3.115 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.965 -6.582 4.264 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.871 -5.747 3.017 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -8.764 -7.510 4.006 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -7.837 -7.137 5.446 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -9.656 -5.587 5.149 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -8.173 -4.771 5.016 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -9.071 -5.133 3.621 1.00 2.12 H new ATOM 133 N SER A 10 -2.878 -8.635 0.105 1.00 0.22 N ATOM 134 CA SER A 10 -1.549 -9.159 -0.191 1.00 0.23 C ATOM 135 C SER A 10 -0.709 -8.174 -1.006 1.00 0.22 C ATOM 136 O SER A 10 0.490 -8.032 -0.768 1.00 0.24 O ATOM 137 CB SER A 10 -1.663 -10.485 -0.945 1.00 0.27 C ATOM 138 OG SER A 10 -2.428 -11.426 -0.211 1.00 1.24 O ATOM 0 H SER A 10 -3.600 -8.922 -0.556 1.00 0.22 H new ATOM 0 HA SER A 10 -1.044 -9.317 0.762 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.125 -10.315 -1.917 1.00 0.27 H new ATOM 0 HB3 SER A 10 -0.667 -10.888 -1.131 1.00 0.27 H new ATOM 0 HG SER A 10 -2.487 -12.264 -0.715 1.00 1.24 H new ATOM 144 N GLU A 11 -1.329 -7.514 -1.981 1.00 0.23 N ATOM 145 CA GLU A 11 -0.614 -6.570 -2.834 1.00 0.26 C ATOM 146 C GLU A 11 -0.023 -5.426 -2.037 1.00 0.26 C ATOM 147 O GLU A 11 1.084 -4.965 -2.314 1.00 0.30 O ATOM 148 CB GLU A 11 -1.569 -5.994 -3.869 1.00 0.31 C ATOM 149 CG GLU A 11 -1.323 -6.501 -5.276 1.00 0.38 C ATOM 150 CD GLU A 11 -0.323 -5.656 -6.041 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.463 -4.934 -5.392 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.326 -5.716 -7.288 1.00 1.16 O ATOM 0 H GLU A 11 -2.320 -7.615 -2.199 1.00 0.23 H new ATOM 0 HA GLU A 11 0.199 -7.114 -3.315 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.592 -6.235 -3.580 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.483 -4.907 -3.864 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.962 -7.528 -5.229 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.267 -6.520 -5.820 1.00 0.38 H new ATOM 159 N CYS A 12 -0.767 -4.972 -1.050 1.00 0.26 N ATOM 160 CA CYS A 12 -0.311 -3.877 -0.214 1.00 0.30 C ATOM 161 C CYS A 12 0.133 -4.412 1.132 1.00 0.24 C ATOM 162 O CYS A 12 -0.681 -4.752 1.990 1.00 0.28 O ATOM 163 CB CYS A 12 -1.394 -2.801 -0.062 1.00 0.46 C ATOM 164 SG CYS A 12 -3.059 -3.297 -0.613 1.00 0.80 S ATOM 0 H CYS A 12 -1.686 -5.341 -0.806 1.00 0.26 H new ATOM 0 HA CYS A 12 0.542 -3.400 -0.697 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -1.448 -2.507 0.986 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.090 -1.919 -0.625 1.00 0.46 H new ATOM 169 N THR A 13 1.440 -4.505 1.290 1.00 0.22 N ATOM 170 CA THR A 13 2.031 -5.022 2.507 1.00 0.20 C ATOM 171 C THR A 13 2.770 -3.922 3.246 1.00 0.22 C ATOM 172 O THR A 13 3.307 -3.005 2.625 1.00 0.23 O ATOM 173 CB THR A 13 2.998 -6.157 2.154 1.00 0.19 C ATOM 174 OG1 THR A 13 3.821 -5.786 1.066 1.00 0.19 O ATOM 175 CG2 THR A 13 2.292 -7.441 1.768 1.00 0.21 C ATOM 0 H THR A 13 2.118 -4.225 0.581 1.00 0.22 H new ATOM 0 HA THR A 13 1.242 -5.401 3.156 1.00 0.20 H new ATOM 0 HB THR A 13 3.583 -6.334 3.056 1.00 0.19 H new ATOM 0 HG1 THR A 13 3.473 -6.186 0.242 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.032 -8.205 1.530 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.674 -7.781 2.599 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.662 -7.262 0.897 1.00 0.21 H new ATOM 183 N GLN A 14 2.825 -4.026 4.572 1.00 0.29 N ATOM 184 CA GLN A 14 3.540 -3.040 5.374 1.00 0.33 C ATOM 185 C GLN A 14 4.920 -2.806 4.766 1.00 0.28 C ATOM 186 O GLN A 14 5.505 -1.731 4.894 1.00 0.31 O ATOM 187 CB GLN A 14 3.658 -3.516 6.823 1.00 0.42 C ATOM 188 CG GLN A 14 2.342 -4.011 7.407 1.00 0.72 C ATOM 189 CD GLN A 14 1.198 -3.036 7.190 1.00 0.88 C ATOM 190 OE1 GLN A 14 1.102 -2.016 7.872 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.323 -3.345 6.237 1.00 0.77 N ATOM 0 H GLN A 14 2.387 -4.775 5.108 1.00 0.29 H new ATOM 0 HA GLN A 14 2.987 -2.101 5.375 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.394 -4.318 6.875 1.00 0.42 H new ATOM 0 HB3 GLN A 14 4.034 -2.698 7.437 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.087 -4.970 6.955 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.467 -4.186 8.476 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.440 -4.201 5.695 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.465 -2.726 6.048 1.00 0.77 H new ATOM 200 N PHE A 15 5.406 -3.831 4.071 1.00 0.25 N ATOM 201 CA PHE A 15 6.684 -3.783 3.390 1.00 0.26 C ATOM 202 C PHE A 15 6.644 -2.764 2.249 1.00 0.22 C ATOM 203 O PHE A 15 7.456 -1.842 2.201 1.00 0.24 O ATOM 204 CB PHE A 15 7.013 -5.176 2.851 1.00 0.29 C ATOM 205 CG PHE A 15 7.989 -5.937 3.700 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.317 -5.547 3.777 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.577 -7.045 4.424 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.215 -6.248 4.559 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.471 -7.750 5.208 1.00 1.29 C ATOM 210 CZ PHE A 15 9.791 -7.351 5.275 1.00 0.52 C ATOM 0 H PHE A 15 4.917 -4.720 3.968 1.00 0.25 H new ATOM 0 HA PHE A 15 7.458 -3.472 4.092 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.091 -5.751 2.769 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.419 -5.080 1.844 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.654 -4.685 3.219 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.545 -7.361 4.375 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.247 -5.934 4.610 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.137 -8.612 5.767 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.491 -7.900 5.886 1.00 0.52 H new ATOM 220 N ARG A 16 5.684 -2.933 1.337 1.00 0.19 N ATOM 221 CA ARG A 16 5.530 -2.024 0.198 1.00 0.20 C ATOM 222 C ARG A 16 5.500 -0.574 0.654 1.00 0.17 C ATOM 223 O ARG A 16 6.249 0.262 0.151 1.00 0.19 O ATOM 224 CB ARG A 16 4.247 -2.341 -0.572 1.00 0.32 C ATOM 225 CG ARG A 16 4.188 -3.759 -1.103 1.00 0.24 C ATOM 226 CD ARG A 16 5.110 -3.948 -2.297 1.00 0.40 C ATOM 227 NE ARG A 16 6.431 -4.430 -1.897 1.00 0.78 N ATOM 228 CZ ARG A 16 7.469 -4.520 -2.725 1.00 0.89 C ATOM 229 NH1 ARG A 16 7.346 -4.164 -3.998 1.00 1.49 N ATOM 230 NH2 ARG A 16 8.635 -4.967 -2.279 1.00 1.39 N ATOM 0 H ARG A 16 5.002 -3.691 1.365 1.00 0.19 H new ATOM 0 HA ARG A 16 6.390 -2.168 -0.457 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.391 -2.171 0.081 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.154 -1.646 -1.407 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.467 -4.456 -0.313 1.00 0.24 H new ATOM 0 HG3 ARG A 16 3.164 -3.998 -1.392 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.661 -4.656 -2.993 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.215 -3.002 -2.828 1.00 0.40 H new ATOM 0 HE ARG A 16 6.565 -4.714 -0.927 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.452 -3.819 -4.347 1.00 1.49 H new ATOM 0 HH12 ARG A 16 8.146 -4.236 -4.627 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.736 -5.242 -1.302 1.00 1.39 H new ATOM 0 HH22 ARG A 16 9.431 -5.036 -2.913 1.00 1.39 H new ATOM 244 N CYS A 17 4.634 -0.280 1.612 1.00 0.24 N ATOM 245 CA CYS A 17 4.519 1.071 2.133 1.00 0.33 C ATOM 246 C CYS A 17 5.806 1.487 2.853 1.00 0.34 C ATOM 247 O CYS A 17 5.989 2.656 3.189 1.00 0.45 O ATOM 248 CB CYS A 17 3.316 1.178 3.069 1.00 0.48 C ATOM 249 SG CYS A 17 2.274 2.645 2.777 1.00 0.58 S ATOM 0 H CYS A 17 4.004 -0.957 2.042 1.00 0.24 H new ATOM 0 HA CYS A 17 4.367 1.752 1.296 1.00 0.33 H new ATOM 0 HB2 CYS A 17 2.704 0.283 2.960 1.00 0.48 H new ATOM 0 HB3 CYS A 17 3.671 1.197 4.099 1.00 0.48 H new ATOM 254 N ARG A 18 6.695 0.520 3.087 1.00 0.30 N ATOM 255 CA ARG A 18 7.960 0.787 3.764 1.00 0.40 C ATOM 256 C ARG A 18 9.045 1.210 2.803 1.00 0.41 C ATOM 257 O ARG A 18 9.787 2.161 3.042 1.00 0.51 O ATOM 258 CB ARG A 18 8.465 -0.481 4.457 1.00 0.45 C ATOM 259 CG ARG A 18 8.802 -0.284 5.925 1.00 0.60 C ATOM 260 CD ARG A 18 9.899 0.752 6.110 1.00 1.08 C ATOM 261 NE ARG A 18 10.429 0.752 7.472 1.00 1.48 N ATOM 262 CZ ARG A 18 11.513 1.429 7.845 1.00 2.14 C ATOM 263 NH1 ARG A 18 12.184 2.159 6.963 1.00 2.62 N ATOM 264 NH2 ARG A 18 11.928 1.376 9.104 1.00 2.87 N ATOM 0 H ARG A 18 6.560 -0.454 2.817 1.00 0.30 H new ATOM 0 HA ARG A 18 7.761 1.589 4.475 1.00 0.40 H new ATOM 0 HB2 ARG A 18 7.706 -1.259 4.369 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.352 -0.840 3.935 1.00 0.45 H new ATOM 0 HG2 ARG A 18 7.909 0.030 6.466 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.119 -1.233 6.357 1.00 0.60 H new ATOM 0 HD2 ARG A 18 10.708 0.553 5.407 1.00 1.08 H new ATOM 0 HD3 ARG A 18 9.507 1.741 5.874 1.00 1.08 H new ATOM 0 HE ARG A 18 9.940 0.201 8.178 1.00 1.48 H new ATOM 0 HH11 ARG A 18 11.870 2.204 5.994 1.00 2.62 H new ATOM 0 HH12 ARG A 18 13.014 2.676 7.255 1.00 2.62 H new ATOM 0 HH21 ARG A 18 11.417 0.816 9.786 1.00 2.87 H new ATOM 0 HH22 ARG A 18 12.759 1.895 9.389 1.00 2.87 H new ATOM 278 N THR A 19 9.176 0.420 1.766 1.00 0.36 N ATOM 279 CA THR A 19 10.222 0.602 0.792 1.00 0.41 C ATOM 280 C THR A 19 9.698 0.941 -0.606 1.00 0.38 C ATOM 281 O THR A 19 10.360 1.645 -1.368 1.00 0.59 O ATOM 282 CB THR A 19 11.023 -0.686 0.807 1.00 0.48 C ATOM 283 OG1 THR A 19 12.007 -0.710 -0.212 1.00 0.56 O ATOM 284 CG2 THR A 19 10.147 -1.907 0.664 1.00 0.46 C ATOM 0 H THR A 19 8.559 -0.369 1.574 1.00 0.36 H new ATOM 0 HA THR A 19 10.839 1.463 1.051 1.00 0.41 H new ATOM 0 HB THR A 19 11.512 -0.714 1.781 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.502 -1.554 -0.168 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.767 -2.803 0.680 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.435 -1.943 1.489 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.605 -1.858 -0.281 1.00 0.46 H new ATOM 292 N SER A 20 8.516 0.434 -0.943 1.00 0.33 N ATOM 293 CA SER A 20 7.924 0.686 -2.256 1.00 0.32 C ATOM 294 C SER A 20 7.126 1.989 -2.265 1.00 0.28 C ATOM 295 O SER A 20 5.911 1.980 -2.079 1.00 0.42 O ATOM 296 CB SER A 20 7.019 -0.480 -2.660 1.00 0.35 C ATOM 297 OG SER A 20 6.473 -0.279 -3.952 1.00 0.73 O ATOM 0 H SER A 20 7.950 -0.152 -0.329 1.00 0.33 H new ATOM 0 HA SER A 20 8.737 0.779 -2.976 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.589 -1.409 -2.643 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.213 -0.587 -1.934 1.00 0.35 H new ATOM 0 HG SER A 20 5.669 -0.830 -4.057 1.00 0.73 H new ATOM 303 N MET A 21 7.823 3.104 -2.484 1.00 0.27 N ATOM 304 CA MET A 21 7.192 4.427 -2.517 1.00 0.25 C ATOM 305 C MET A 21 5.929 4.442 -3.377 1.00 0.25 C ATOM 306 O MET A 21 4.896 4.971 -2.965 1.00 0.38 O ATOM 307 CB MET A 21 8.183 5.472 -3.037 1.00 0.35 C ATOM 308 CG MET A 21 8.829 6.298 -1.936 1.00 0.42 C ATOM 309 SD MET A 21 10.631 6.284 -2.019 1.00 0.95 S ATOM 310 CE MET A 21 11.045 5.935 -0.312 1.00 1.66 C ATOM 0 H MET A 21 8.831 3.119 -2.642 1.00 0.27 H new ATOM 0 HA MET A 21 6.901 4.671 -1.495 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.963 4.968 -3.608 1.00 0.35 H new ATOM 0 HB3 MET A 21 7.666 6.140 -3.725 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.475 7.327 -2.004 1.00 0.42 H new ATOM 0 HG3 MET A 21 8.511 5.915 -0.966 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.927 6.508 -0.027 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.209 6.213 0.329 1.00 1.66 H new ATOM 0 HE3 MET A 21 11.251 4.871 -0.198 1.00 1.66 H new ATOM 320 N LYS A 22 6.014 3.870 -4.570 1.00 0.28 N ATOM 321 CA LYS A 22 4.872 3.834 -5.477 1.00 0.35 C ATOM 322 C LYS A 22 3.676 3.144 -4.826 1.00 0.32 C ATOM 323 O LYS A 22 2.597 3.723 -4.711 1.00 0.47 O ATOM 324 CB LYS A 22 5.246 3.114 -6.773 1.00 0.45 C ATOM 325 CG LYS A 22 4.142 3.130 -7.820 1.00 0.58 C ATOM 326 CD LYS A 22 3.515 1.755 -7.999 1.00 1.33 C ATOM 327 CE LYS A 22 3.631 1.270 -9.436 1.00 1.62 C ATOM 328 NZ LYS A 22 2.421 0.519 -9.868 1.00 2.35 N ATOM 0 H LYS A 22 6.858 3.426 -4.933 1.00 0.28 H new ATOM 0 HA LYS A 22 4.593 4.862 -5.707 1.00 0.35 H new ATOM 0 HB2 LYS A 22 6.139 3.578 -7.192 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.502 2.080 -6.543 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.373 3.845 -7.527 1.00 0.58 H new ATOM 0 HG3 LYS A 22 4.548 3.471 -8.772 1.00 0.58 H new ATOM 0 HD2 LYS A 22 4.002 1.043 -7.333 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.464 1.793 -7.711 1.00 1.33 H new ATOM 0 HE2 LYS A 22 3.783 2.124 -10.096 1.00 1.62 H new ATOM 0 HE3 LYS A 22 4.509 0.631 -9.534 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 2.540 0.206 -10.853 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 2.290 -0.310 -9.254 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 1.587 1.136 -9.799 1.00 2.35 H new ATOM 342 N TYR A 23 3.876 1.901 -4.411 1.00 0.24 N ATOM 343 CA TYR A 23 2.820 1.114 -3.780 1.00 0.23 C ATOM 344 C TYR A 23 2.140 1.864 -2.640 1.00 0.25 C ATOM 345 O TYR A 23 0.915 1.862 -2.523 1.00 0.33 O ATOM 346 CB TYR A 23 3.398 -0.190 -3.234 1.00 0.25 C ATOM 347 CG TYR A 23 3.522 -1.280 -4.267 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.077 -1.018 -5.509 1.00 1.16 C ATOM 349 CD2 TYR A 23 3.084 -2.568 -3.997 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.193 -2.014 -6.461 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.196 -3.570 -4.940 1.00 1.26 C ATOM 352 CZ TYR A 23 3.751 -3.289 -6.171 1.00 0.36 C ATOM 353 OH TYR A 23 3.865 -4.284 -7.114 1.00 0.44 O ATOM 0 H TYR A 23 4.766 1.411 -4.500 1.00 0.24 H new ATOM 0 HA TYR A 23 2.073 0.912 -4.547 1.00 0.23 H new ATOM 0 HB2 TYR A 23 4.382 0.009 -2.810 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.766 -0.544 -2.420 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.424 -0.021 -5.737 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.649 -2.791 -3.034 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.627 -1.796 -7.426 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.851 -4.568 -4.715 1.00 1.26 H new ATOM 0 HH TYR A 23 3.508 -5.121 -6.751 1.00 0.44 H new ATOM 363 N ARG A 24 2.947 2.464 -1.778 1.00 0.25 N ATOM 364 CA ARG A 24 2.427 3.179 -0.607 1.00 0.29 C ATOM 365 C ARG A 24 1.243 4.083 -0.942 1.00 0.31 C ATOM 366 O ARG A 24 0.147 3.918 -0.407 1.00 0.32 O ATOM 367 CB ARG A 24 3.510 4.065 0.024 1.00 0.35 C ATOM 368 CG ARG A 24 4.934 3.575 -0.149 1.00 0.36 C ATOM 369 CD ARG A 24 5.871 4.302 0.799 1.00 0.31 C ATOM 370 NE ARG A 24 7.223 3.752 0.781 1.00 0.36 N ATOM 371 CZ ARG A 24 8.296 4.429 1.191 1.00 0.39 C ATOM 372 NH1 ARG A 24 8.169 5.666 1.658 1.00 0.38 N ATOM 373 NH2 ARG A 24 9.496 3.871 1.139 1.00 0.47 N ATOM 0 H ARG A 24 3.964 2.474 -1.861 1.00 0.25 H new ATOM 0 HA ARG A 24 2.103 2.401 0.084 1.00 0.29 H new ATOM 0 HB2 ARG A 24 3.433 5.064 -0.405 1.00 0.35 H new ATOM 0 HB3 ARG A 24 3.303 4.159 1.090 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.980 2.502 0.038 1.00 0.36 H new ATOM 0 HG3 ARG A 24 5.256 3.733 -1.178 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.908 5.357 0.529 1.00 0.31 H new ATOM 0 HD3 ARG A 24 5.473 4.246 1.812 1.00 0.31 H new ATOM 0 HE ARG A 24 7.354 2.801 0.437 1.00 0.36 H new ATOM 0 HH11 ARG A 24 7.248 6.102 1.704 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.993 6.180 1.971 1.00 0.38 H new ATOM 0 HH21 ARG A 24 9.601 2.920 0.784 1.00 0.47 H new ATOM 0 HH22 ARG A 24 10.315 4.392 1.453 1.00 0.47 H new ATOM 387 N LEU A 25 1.495 5.066 -1.790 1.00 0.32 N ATOM 388 CA LEU A 25 0.481 6.045 -2.167 1.00 0.37 C ATOM 389 C LEU A 25 -0.251 5.694 -3.454 1.00 0.36 C ATOM 390 O LEU A 25 -1.449 5.943 -3.588 1.00 0.39 O ATOM 391 CB LEU A 25 1.147 7.408 -2.316 1.00 0.42 C ATOM 392 CG LEU A 25 2.121 7.786 -1.188 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.693 7.172 0.146 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.541 7.362 -1.542 1.00 0.42 C ATOM 0 H LEU A 25 2.401 5.210 -2.236 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.270 6.054 -1.377 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.686 7.430 -3.263 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.370 8.170 -2.374 1.00 0.42 H new ATOM 0 HG LEU A 25 2.099 8.870 -1.078 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.402 7.458 0.923 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.699 7.534 0.411 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.672 6.086 0.056 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.216 7.638 -0.732 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.572 6.282 -1.689 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.852 7.862 -2.459 1.00 0.42 H new ATOM 406 N ASN A 26 0.485 5.163 -4.413 1.00 0.34 N ATOM 407 CA ASN A 26 -0.080 4.832 -5.714 1.00 0.36 C ATOM 408 C ASN A 26 -1.023 3.636 -5.646 1.00 0.32 C ATOM 409 O ASN A 26 -2.057 3.623 -6.314 1.00 0.38 O ATOM 410 CB ASN A 26 1.049 4.567 -6.701 1.00 0.37 C ATOM 411 CG ASN A 26 0.657 4.874 -8.133 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.363 3.970 -8.916 1.00 1.22 O ATOM 413 ND2 ASN A 26 0.653 6.155 -8.484 1.00 1.28 N ATOM 0 H ASN A 26 1.478 4.950 -4.318 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.674 5.682 -6.051 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.914 5.171 -6.428 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.353 3.523 -6.628 1.00 0.37 H new ATOM 0 HD21 ASN A 26 0.399 6.422 -9.435 1.00 1.28 H new ATOM 0 HD22 ASN A 26 0.904 6.871 -7.802 1.00 1.28 H new ATOM 420 N LEU A 27 -0.686 2.639 -4.836 1.00 0.27 N ATOM 421 CA LEU A 27 -1.545 1.468 -4.704 1.00 0.27 C ATOM 422 C LEU A 27 -2.530 1.659 -3.548 1.00 0.25 C ATOM 423 O LEU A 27 -3.413 2.512 -3.634 1.00 0.28 O ATOM 424 CB LEU A 27 -0.714 0.194 -4.540 1.00 0.29 C ATOM 425 CG LEU A 27 -0.448 -0.560 -5.841 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.604 0.156 -6.669 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.025 -1.986 -5.542 1.00 1.05 C ATOM 0 H LEU A 27 0.162 2.616 -4.269 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.125 1.355 -5.620 1.00 0.27 H new ATOM 0 HB2 LEU A 27 0.241 0.454 -4.084 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.227 -0.473 -3.847 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.369 -0.589 -6.423 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.779 -0.397 -7.592 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.256 1.161 -6.909 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.533 0.219 -6.102 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.162 -2.514 -6.477 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.885 -1.977 -4.942 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.818 -2.493 -4.992 1.00 1.05 H new ATOM 439 N CYS A 28 -2.399 0.886 -2.466 1.00 0.25 N ATOM 440 CA CYS A 28 -3.317 1.037 -1.345 1.00 0.23 C ATOM 441 C CYS A 28 -2.819 2.100 -0.380 1.00 0.22 C ATOM 442 O CYS A 28 -1.617 2.257 -0.172 1.00 0.22 O ATOM 443 CB CYS A 28 -3.470 -0.298 -0.619 1.00 0.25 C ATOM 444 SG CYS A 28 -3.660 -1.723 -1.737 1.00 0.50 S ATOM 0 H CYS A 28 -1.684 0.168 -2.347 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.287 1.352 -1.730 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -2.598 -0.459 0.015 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.337 -0.246 0.039 1.00 0.25 H new ATOM 449 N LYS A 29 -3.761 2.815 0.217 1.00 0.24 N ATOM 450 CA LYS A 29 -3.440 3.857 1.177 1.00 0.27 C ATOM 451 C LYS A 29 -3.214 3.286 2.566 1.00 0.27 C ATOM 452 O LYS A 29 -2.161 3.463 3.165 1.00 0.30 O ATOM 453 CB LYS A 29 -4.551 4.906 1.214 1.00 0.33 C ATOM 454 CG LYS A 29 -4.456 5.924 0.090 1.00 0.31 C ATOM 455 CD LYS A 29 -3.538 7.078 0.459 1.00 0.81 C ATOM 456 CE LYS A 29 -4.178 7.990 1.493 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.714 9.398 1.354 1.00 1.30 N ATOM 0 H LYS A 29 -4.760 2.690 0.051 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.512 4.329 0.854 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.517 4.404 1.159 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.517 5.427 2.171 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.086 5.438 -0.812 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.450 6.308 -0.140 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -2.599 6.687 0.849 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.297 7.653 -0.435 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -5.262 7.953 1.388 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -3.942 7.627 2.493 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -4.173 9.988 2.077 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -2.682 9.437 1.479 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -3.962 9.753 0.409 1.00 1.30 H new ATOM 471 N LYS A 30 -4.240 2.625 3.080 1.00 0.27 N ATOM 472 CA LYS A 30 -4.195 2.048 4.415 1.00 0.31 C ATOM 473 C LYS A 30 -3.526 0.681 4.451 1.00 0.29 C ATOM 474 O LYS A 30 -2.613 0.451 5.240 1.00 0.31 O ATOM 475 CB LYS A 30 -5.610 1.925 4.973 1.00 0.36 C ATOM 476 CG LYS A 30 -5.674 1.167 6.287 1.00 0.46 C ATOM 477 CD LYS A 30 -5.292 2.054 7.457 1.00 0.57 C ATOM 478 CE LYS A 30 -5.926 1.575 8.754 1.00 1.03 C ATOM 479 NZ LYS A 30 -4.943 1.539 9.872 1.00 1.66 N ATOM 0 H LYS A 30 -5.121 2.474 2.588 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.595 2.722 5.026 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -6.024 2.923 5.117 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.240 1.421 4.240 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.682 0.779 6.436 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -5.005 0.308 6.246 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.207 2.068 7.565 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.605 3.078 7.255 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -6.753 2.234 9.019 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.346 0.580 8.607 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.414 1.207 10.738 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.166 0.891 9.631 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.561 2.493 10.029 1.00 1.66 H new ATOM 493 N THR A 31 -4.029 -0.240 3.640 1.00 0.28 N ATOM 494 CA THR A 31 -3.515 -1.606 3.628 1.00 0.32 C ATOM 495 C THR A 31 -1.989 -1.661 3.629 1.00 0.30 C ATOM 496 O THR A 31 -1.402 -2.579 4.202 1.00 0.37 O ATOM 497 CB THR A 31 -4.062 -2.380 2.435 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.478 -2.431 2.470 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.553 -3.801 2.386 1.00 0.54 C ATOM 0 H THR A 31 -4.790 -0.068 2.983 1.00 0.28 H new ATOM 0 HA THR A 31 -3.859 -2.073 4.551 1.00 0.32 H new ATOM 0 HB THR A 31 -3.716 -1.845 1.551 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.797 -3.106 1.835 1.00 0.44 H new ATOM 0 HG21 THR A 31 -3.973 -4.308 1.517 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.465 -3.796 2.312 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.853 -4.326 3.293 1.00 0.54 H new ATOM 507 N CYS A 32 -1.346 -0.691 2.994 1.00 0.24 N ATOM 508 CA CYS A 32 0.123 -0.682 2.956 1.00 0.26 C ATOM 509 C CYS A 32 0.697 -0.201 4.289 1.00 0.24 C ATOM 510 O CYS A 32 1.868 -0.418 4.590 1.00 0.26 O ATOM 511 CB CYS A 32 0.648 0.194 1.808 1.00 0.31 C ATOM 512 SG CYS A 32 0.469 1.982 2.086 1.00 0.89 S ATOM 0 H CYS A 32 -1.797 0.084 2.508 1.00 0.24 H new ATOM 0 HA CYS A 32 0.452 -1.706 2.781 1.00 0.26 H new ATOM 0 HB2 CYS A 32 1.702 -0.033 1.647 1.00 0.31 H new ATOM 0 HB3 CYS A 32 0.121 -0.074 0.892 1.00 0.31 H new ATOM 517 N GLY A 33 -0.145 0.427 5.095 1.00 0.24 N ATOM 518 CA GLY A 33 0.290 0.909 6.395 1.00 0.29 C ATOM 519 C GLY A 33 0.824 2.334 6.367 1.00 0.35 C ATOM 520 O GLY A 33 2.010 2.563 6.602 1.00 0.46 O ATOM 0 H GLY A 33 -1.123 0.613 4.875 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.547 0.857 7.092 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.066 0.246 6.778 1.00 0.29 H new ATOM 524 N THR A 34 -0.059 3.293 6.098 1.00 0.34 N ATOM 525 CA THR A 34 0.319 4.707 6.063 1.00 0.44 C ATOM 526 C THR A 34 -0.901 5.598 6.290 1.00 0.52 C ATOM 527 O THR A 34 -0.802 6.650 6.921 1.00 0.68 O ATOM 528 CB THR A 34 0.981 5.076 4.731 1.00 0.51 C ATOM 529 OG1 THR A 34 1.248 6.466 4.673 1.00 1.06 O ATOM 530 CG2 THR A 34 0.138 4.725 3.532 1.00 0.54 C ATOM 0 H THR A 34 -1.044 3.118 5.900 1.00 0.34 H new ATOM 0 HA THR A 34 1.039 4.870 6.865 1.00 0.44 H new ATOM 0 HB THR A 34 1.902 4.494 4.694 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.672 6.682 3.816 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.664 5.012 2.621 1.00 0.54 H new ATOM 0 HG22 THR A 34 -0.049 3.651 3.520 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.811 5.258 3.586 1.00 0.54 H new ATOM 538 N CYS A 35 -2.051 5.171 5.771 1.00 0.49 N ATOM 539 CA CYS A 35 -3.287 5.933 5.917 1.00 0.62 C ATOM 540 C CYS A 35 -3.564 6.255 7.383 1.00 0.95 C ATOM 541 O CYS A 35 -2.838 5.728 8.252 1.00 1.71 O ATOM 542 CB CYS A 35 -4.464 5.154 5.325 1.00 1.04 C ATOM 543 SG CYS A 35 -5.882 6.196 4.852 1.00 1.59 S ATOM 544 OXT CYS A 35 -4.505 7.032 7.650 1.00 1.64 O ATOM 0 H CYS A 35 -2.151 4.302 5.246 1.00 0.49 H new ATOM 0 HA CYS A 35 -3.169 6.871 5.375 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.119 4.607 4.447 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.798 4.413 6.051 1.00 1.04 H new TER 549 CYS A 35