USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -3.85! C(o=-3.8!,f=-5.8!) USER MOD Single : A 16 THR OG1 : rot 35:sc= 0.81 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0694 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.149 0.007 -0.170 1.00 0.00 N ATOM 2 CA SER A 1 1.895 0.037 -1.423 1.00 0.00 C ATOM 3 C SER A 1 2.269 -1.375 -1.865 1.00 0.00 C ATOM 4 O SER A 1 3.448 -1.699 -2.009 1.00 0.00 O ATOM 5 CB SER A 1 3.157 0.887 -1.270 1.00 0.00 C ATOM 6 OG SER A 1 3.613 1.354 -2.528 1.00 0.00 O ATOM 0 H1 SER A 1 0.905 0.978 0.112 1.00 0.00 H new ATOM 0 H3 SER A 1 1.732 -0.432 0.571 1.00 0.00 H new ATOM 0 HA SER A 1 1.257 0.482 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.951 1.735 -0.617 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.940 0.299 -0.791 1.00 0.00 H new ATOM 0 HG SER A 1 4.420 1.896 -2.403 1.00 0.00 H new ATOM 12 N TRP A 2 1.258 -2.209 -2.079 1.00 0.00 N ATOM 13 CA TRP A 2 1.480 -3.586 -2.505 1.00 0.00 C ATOM 14 C TRP A 2 2.508 -3.649 -3.629 1.00 0.00 C ATOM 15 O TRP A 2 2.499 -2.840 -4.557 1.00 0.00 O ATOM 16 CB TRP A 2 0.165 -4.218 -2.964 1.00 0.00 C ATOM 17 CG TRP A 2 0.320 -5.628 -3.447 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.021 -6.768 -2.758 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.815 -6.046 -4.724 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.299 -7.870 -3.530 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.787 -7.455 -4.740 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.277 -5.369 -5.856 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.204 -8.194 -5.844 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.691 -6.105 -6.950 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.651 -7.505 -6.938 1.00 0.00 C ATOM 0 H TRP A 2 0.277 -1.956 -1.965 1.00 0.00 H new ATOM 0 HA TRP A 2 1.866 -4.146 -1.653 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.546 -4.201 -2.138 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.261 -3.612 -3.764 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.376 -6.799 -1.754 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.164 -8.841 -3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.310 -4.290 -5.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.176 -9.274 -5.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.052 -5.592 -7.829 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.980 -8.051 -7.810 1.00 0.00 H new ATOM 36 N PRO A 3 3.418 -4.631 -3.546 1.00 0.00 N ATOM 37 CA PRO A 3 3.439 -5.599 -2.445 1.00 0.00 C ATOM 38 C PRO A 3 3.860 -4.965 -1.124 1.00 0.00 C ATOM 39 O PRO A 3 3.289 -5.260 -0.074 1.00 0.00 O ATOM 40 CB PRO A 3 4.477 -6.629 -2.899 1.00 0.00 C ATOM 41 CG PRO A 3 5.369 -5.883 -3.830 1.00 0.00 C ATOM 42 CD PRO A 3 4.495 -4.873 -4.520 1.00 0.00 C ATOM 0 HA PRO A 3 2.453 -6.022 -2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.034 -7.029 -2.052 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.004 -7.475 -3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.178 -5.393 -3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.831 -6.557 -4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.042 -3.959 -4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.105 -5.256 -5.463 1.00 0.00 H new ATOM 50 N ILE A 4 4.861 -4.093 -1.184 1.00 0.00 N ATOM 51 CA ILE A 4 5.356 -3.417 0.009 1.00 0.00 C ATOM 52 C ILE A 4 4.206 -2.900 0.866 1.00 0.00 C ATOM 53 O ILE A 4 3.101 -2.674 0.370 1.00 0.00 O ATOM 54 CB ILE A 4 6.280 -2.239 -0.355 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.354 -2.692 -1.346 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.918 -1.660 0.899 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.115 -3.919 -0.894 1.00 0.00 C ATOM 0 H ILE A 4 5.345 -3.838 -2.045 1.00 0.00 H new ATOM 0 HA ILE A 4 5.925 -4.154 0.576 1.00 0.00 H new ATOM 0 HB ILE A 4 5.682 -1.460 -0.828 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.885 -2.899 -2.308 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.058 -1.875 -1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.568 -0.829 0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.138 -1.305 1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.505 -2.431 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.859 -4.183 -1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.613 -3.710 0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.421 -4.750 -0.763 1.00 0.00 H new ATOM 69 N CYS A 5 4.472 -2.714 2.154 1.00 0.00 N ATOM 70 CA CYS A 5 3.460 -2.223 3.081 1.00 0.00 C ATOM 71 C CYS A 5 3.936 -0.954 3.784 1.00 0.00 C ATOM 72 O CYS A 5 5.119 -0.809 4.093 1.00 0.00 O ATOM 73 CB CYS A 5 3.123 -3.297 4.118 1.00 0.00 C ATOM 74 SG CYS A 5 1.586 -4.210 3.769 1.00 0.00 S ATOM 0 H CYS A 5 5.381 -2.896 2.580 1.00 0.00 H new ATOM 0 HA CYS A 5 2.563 -1.986 2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.949 -4.006 4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.040 -2.827 5.098 1.00 0.00 H new ATOM 79 N LYS A 6 3.006 -0.038 4.033 1.00 0.00 N ATOM 80 CA LYS A 6 3.328 1.218 4.700 1.00 0.00 C ATOM 81 C LYS A 6 2.127 1.744 5.478 1.00 0.00 C ATOM 82 O LYS A 6 0.986 1.626 5.031 1.00 0.00 O ATOM 83 CB LYS A 6 3.784 2.260 3.676 1.00 0.00 C ATOM 84 CG LYS A 6 5.288 2.296 3.473 1.00 0.00 C ATOM 85 CD LYS A 6 5.682 1.720 2.123 1.00 0.00 C ATOM 86 CE LYS A 6 7.145 1.992 1.806 1.00 0.00 C ATOM 87 NZ LYS A 6 7.304 3.111 0.836 1.00 0.00 N ATOM 0 H LYS A 6 2.023 -0.142 3.783 1.00 0.00 H new ATOM 0 HA LYS A 6 4.139 1.030 5.403 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.302 2.053 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.446 3.245 3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.642 3.324 3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.777 1.732 4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.501 0.645 2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.053 2.152 1.344 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.678 2.231 2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.602 1.090 1.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.315 3.265 0.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.817 2.873 -0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.891 3.978 1.235 1.00 0.00 H new ATOM 101 N ARG A 7 2.391 2.327 6.642 1.00 0.00 N ATOM 102 CA ARG A 7 1.330 2.873 7.481 1.00 0.00 C ATOM 103 C ARG A 7 0.888 4.243 6.977 1.00 0.00 C ATOM 104 O ARG A 7 -0.190 4.385 6.401 1.00 0.00 O ATOM 105 CB ARG A 7 1.803 2.980 8.932 1.00 0.00 C ATOM 106 CG ARG A 7 0.850 3.755 9.828 1.00 0.00 C ATOM 107 CD ARG A 7 0.484 2.959 11.071 1.00 0.00 C ATOM 108 NE ARG A 7 1.505 3.066 12.110 1.00 0.00 N ATOM 109 CZ ARG A 7 1.531 2.303 13.197 1.00 0.00 C ATOM 110 NH1 ARG A 7 0.596 1.382 13.386 1.00 0.00 N ATOM 111 NH2 ARG A 7 2.493 2.460 14.097 1.00 0.00 N ATOM 0 H ARG A 7 3.330 2.434 7.026 1.00 0.00 H new ATOM 0 HA ARG A 7 0.478 2.195 7.432 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.934 1.977 9.337 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.780 3.462 8.952 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.310 4.699 10.121 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.055 4.001 9.272 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.469 3.315 11.462 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.348 1.911 10.803 1.00 0.00 H new ATOM 0 HE ARG A 7 2.239 3.765 11.994 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.145 1.258 12.696 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.618 0.797 14.221 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.214 3.167 13.955 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.512 1.873 14.931 1.00 0.00 H new ATOM 125 N ASN A 8 1.729 5.249 7.197 1.00 0.00 N ATOM 126 CA ASN A 8 1.424 6.608 6.765 1.00 0.00 C ATOM 127 C ASN A 8 2.302 7.014 5.586 1.00 0.00 C ATOM 128 O ASN A 8 2.546 8.199 5.359 1.00 0.00 O ATOM 129 CB ASN A 8 1.619 7.589 7.923 1.00 0.00 C ATOM 130 CG ASN A 8 3.019 7.526 8.504 1.00 0.00 C ATOM 131 OD1 ASN A 8 3.851 8.395 8.243 1.00 0.00 O ATOM 132 ND2 ASN A 8 3.285 6.494 9.296 1.00 0.00 N ATOM 0 H ASN A 8 2.626 5.148 7.672 1.00 0.00 H new ATOM 0 HA ASN A 8 0.382 6.636 6.445 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.418 8.602 7.575 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.893 7.371 8.706 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.210 6.398 9.716 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.565 5.797 9.485 1.00 0.00 H new ATOM 139 N GLY A 9 2.775 6.022 4.838 1.00 0.00 N ATOM 140 CA GLY A 9 3.621 6.296 3.691 1.00 0.00 C ATOM 141 C GLY A 9 5.093 6.097 3.995 1.00 0.00 C ATOM 142 O GLY A 9 5.955 6.667 3.325 1.00 0.00 O ATOM 0 H GLY A 9 2.587 5.034 5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.332 5.644 2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.457 7.321 3.359 1.00 0.00 H new ATOM 146 N LEU A 10 5.382 5.289 5.008 1.00 0.00 N ATOM 147 CA LEU A 10 6.760 5.017 5.402 1.00 0.00 C ATOM 148 C LEU A 10 6.939 3.551 5.783 1.00 0.00 C ATOM 149 O LEU A 10 6.004 2.880 6.221 1.00 0.00 O ATOM 150 CB LEU A 10 7.163 5.914 6.574 1.00 0.00 C ATOM 151 CG LEU A 10 6.871 7.406 6.408 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.685 8.067 7.765 1.00 0.00 C ATOM 153 CD2 LEU A 10 7.988 8.085 5.631 1.00 0.00 C ATOM 0 H LEU A 10 4.680 4.810 5.572 1.00 0.00 H new ATOM 0 HA LEU A 10 7.404 5.232 4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.650 5.561 7.469 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.232 5.791 6.749 1.00 0.00 H new ATOM 0 HG LEU A 10 5.945 7.515 5.843 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.478 9.128 7.627 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.850 7.599 8.286 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.594 7.948 8.355 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.763 9.146 5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.929 7.967 6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.074 7.630 4.644 1.00 0.00 H new ATOM 165 N PRO A 11 8.168 3.042 5.617 1.00 0.00 N ATOM 166 CA PRO A 11 8.499 1.651 5.941 1.00 0.00 C ATOM 167 C PRO A 11 8.486 1.387 7.443 1.00 0.00 C ATOM 168 O PRO A 11 9.538 1.242 8.067 1.00 0.00 O ATOM 169 CB PRO A 11 9.914 1.483 5.381 1.00 0.00 C ATOM 170 CG PRO A 11 10.484 2.860 5.374 1.00 0.00 C ATOM 171 CD PRO A 11 9.330 3.785 5.101 1.00 0.00 C ATOM 0 HA PRO A 11 7.775 0.952 5.523 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.508 0.812 6.001 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.895 1.057 4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.953 3.093 6.330 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.254 2.960 4.609 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.453 4.742 5.609 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.230 3.999 4.037 1.00 0.00 H new ATOM 179 N VAL A 12 7.290 1.324 8.018 1.00 0.00 N ATOM 180 CA VAL A 12 7.140 1.075 9.447 1.00 0.00 C ATOM 181 C VAL A 12 6.328 -0.189 9.702 1.00 0.00 C ATOM 182 O VAL A 12 5.711 -0.342 10.757 1.00 0.00 O ATOM 183 CB VAL A 12 6.459 2.262 10.154 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.227 3.549 9.899 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.013 2.394 9.699 1.00 0.00 C ATOM 0 H VAL A 12 6.410 1.442 7.516 1.00 0.00 H new ATOM 0 HA VAL A 12 8.143 0.946 9.854 1.00 0.00 H new ATOM 0 HB VAL A 12 6.462 2.073 11.228 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.730 4.376 10.407 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.243 3.448 10.280 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.259 3.748 8.828 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.547 3.237 10.208 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.984 2.559 8.622 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.471 1.480 9.940 1.00 0.00 H new ATOM 195 N CYS A 13 6.333 -1.095 8.730 1.00 0.00 N ATOM 196 CA CYS A 13 5.597 -2.348 8.848 1.00 0.00 C ATOM 197 C CYS A 13 6.481 -3.535 8.478 1.00 0.00 C ATOM 198 O CYS A 13 6.454 -4.573 9.138 1.00 0.00 O ATOM 199 CB CYS A 13 4.357 -2.322 7.953 1.00 0.00 C ATOM 200 SG CYS A 13 3.444 -0.746 7.991 1.00 0.00 S ATOM 0 H CYS A 13 6.839 -0.985 7.851 1.00 0.00 H new ATOM 0 HA CYS A 13 5.284 -2.460 9.886 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.659 -2.530 6.926 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.686 -3.125 8.257 1.00 0.00 H new ATOM 205 N GLY A 14 7.265 -3.374 7.416 1.00 0.00 N ATOM 206 CA GLY A 14 8.146 -4.439 6.975 1.00 0.00 C ATOM 207 C GLY A 14 7.418 -5.756 6.794 1.00 0.00 C ATOM 208 O GLY A 14 7.912 -6.807 7.201 1.00 0.00 O ATOM 0 H GLY A 14 7.305 -2.524 6.853 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.613 -4.153 6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.948 -4.568 7.702 1.00 0.00 H new ATOM 212 N GLU A 15 6.239 -5.700 6.183 1.00 0.00 N ATOM 213 CA GLU A 15 5.441 -6.898 5.951 1.00 0.00 C ATOM 214 C GLU A 15 4.814 -6.875 4.560 1.00 0.00 C ATOM 215 O GLU A 15 3.640 -6.539 4.400 1.00 0.00 O ATOM 216 CB GLU A 15 4.346 -7.022 7.013 1.00 0.00 C ATOM 217 CG GLU A 15 3.568 -5.736 7.237 1.00 0.00 C ATOM 218 CD GLU A 15 2.635 -5.819 8.430 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.988 -6.505 9.412 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.552 -5.200 8.381 1.00 0.00 O ATOM 0 H GLU A 15 5.815 -4.838 5.840 1.00 0.00 H new ATOM 0 HA GLU A 15 6.103 -7.762 6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.653 -7.810 6.718 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.798 -7.332 7.955 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.268 -4.913 7.384 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.989 -5.506 6.343 1.00 0.00 H new ATOM 227 N THR A 16 5.607 -7.233 3.554 1.00 0.00 N ATOM 228 CA THR A 16 5.132 -7.252 2.177 1.00 0.00 C ATOM 229 C THR A 16 3.870 -8.095 2.041 1.00 0.00 C ATOM 230 O THR A 16 3.907 -9.317 2.190 1.00 0.00 O ATOM 231 CB THR A 16 6.207 -7.801 1.220 1.00 0.00 C ATOM 232 OG1 THR A 16 6.558 -9.138 1.592 1.00 0.00 O ATOM 233 CG2 THR A 16 7.449 -6.922 1.239 1.00 0.00 C ATOM 0 H THR A 16 6.581 -7.514 3.668 1.00 0.00 H new ATOM 0 HA THR A 16 4.907 -6.220 1.907 1.00 0.00 H new ATOM 0 HB THR A 16 5.796 -7.801 0.210 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.763 -9.604 1.927 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.194 -7.330 0.556 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.185 -5.912 0.927 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.860 -6.894 2.248 1.00 0.00 H new ATOM 241 N CYS A 17 2.751 -7.436 1.758 1.00 0.00 N ATOM 242 CA CYS A 17 1.476 -8.124 1.602 1.00 0.00 C ATOM 243 C CYS A 17 1.350 -8.726 0.205 1.00 0.00 C ATOM 244 O CYS A 17 1.694 -8.090 -0.792 1.00 0.00 O ATOM 245 CB CYS A 17 0.317 -7.159 1.860 1.00 0.00 C ATOM 246 SG CYS A 17 0.287 -5.718 0.746 1.00 0.00 S ATOM 0 H CYS A 17 2.702 -6.425 1.632 1.00 0.00 H new ATOM 0 HA CYS A 17 1.436 -8.933 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.623 -7.702 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.374 -6.807 2.890 1.00 0.00 H new ATOM 251 N THR A 18 0.853 -9.958 0.140 1.00 0.00 N ATOM 252 CA THR A 18 0.682 -10.646 -1.133 1.00 0.00 C ATOM 253 C THR A 18 -0.773 -11.047 -1.350 1.00 0.00 C ATOM 254 O THR A 18 -1.069 -11.942 -2.143 1.00 0.00 O ATOM 255 CB THR A 18 1.567 -11.905 -1.214 1.00 0.00 C ATOM 256 OG1 THR A 18 1.642 -12.535 0.069 1.00 0.00 O ATOM 257 CG2 THR A 18 2.967 -11.552 -1.694 1.00 0.00 C ATOM 0 H THR A 18 0.562 -10.499 0.954 1.00 0.00 H new ATOM 0 HA THR A 18 0.984 -9.947 -1.913 1.00 0.00 H new ATOM 0 HB THR A 18 1.117 -12.593 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.205 -13.335 0.008 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.574 -12.456 -1.743 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.909 -11.100 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.423 -10.847 -0.999 1.00 0.00 H new ATOM 265 N LEU A 19 -1.677 -10.379 -0.642 1.00 0.00 N ATOM 266 CA LEU A 19 -3.103 -10.666 -0.759 1.00 0.00 C ATOM 267 C LEU A 19 -3.917 -9.376 -0.785 1.00 0.00 C ATOM 268 O LEU A 19 -5.127 -9.389 -0.565 1.00 0.00 O ATOM 269 CB LEU A 19 -3.562 -11.549 0.403 1.00 0.00 C ATOM 270 CG LEU A 19 -2.605 -11.646 1.591 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.475 -10.298 2.284 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.079 -12.708 2.573 1.00 0.00 C ATOM 0 H LEU A 19 -1.449 -9.636 0.018 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.267 -11.196 -1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.519 -11.172 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.738 -12.555 0.021 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.623 -11.936 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.790 -10.387 3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.089 -9.562 1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.453 -9.978 2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.386 -12.763 3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.072 -12.448 2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.119 -13.675 2.072 1.00 0.00 H new ATOM 284 N GLY A 20 -3.243 -8.262 -1.057 1.00 0.00 N ATOM 285 CA GLY A 20 -3.920 -6.980 -1.109 1.00 0.00 C ATOM 286 C GLY A 20 -4.321 -6.479 0.265 1.00 0.00 C ATOM 287 O GLY A 20 -5.401 -5.913 0.438 1.00 0.00 O ATOM 0 H GLY A 20 -2.241 -8.225 -1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.267 -6.247 -1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.809 -7.067 -1.734 1.00 0.00 H new ATOM 291 N THR A 21 -3.450 -6.690 1.247 1.00 0.00 N ATOM 292 CA THR A 21 -3.719 -6.259 2.613 1.00 0.00 C ATOM 293 C THR A 21 -2.555 -6.599 3.537 1.00 0.00 C ATOM 294 O THR A 21 -2.057 -7.725 3.536 1.00 0.00 O ATOM 295 CB THR A 21 -5.003 -6.908 3.164 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.179 -6.554 4.540 1.00 0.00 O ATOM 297 CG2 THR A 21 -4.946 -8.422 3.028 1.00 0.00 C ATOM 0 H THR A 21 -2.552 -7.157 1.121 1.00 0.00 H new ATOM 0 HA THR A 21 -3.851 -5.177 2.583 1.00 0.00 H new ATOM 0 HB THR A 21 -5.848 -6.539 2.583 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.998 -6.969 4.882 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.863 -8.858 3.424 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.842 -8.689 1.976 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.092 -8.806 3.586 1.00 0.00 H new ATOM 305 N CYS A 22 -2.126 -5.619 4.325 1.00 0.00 N ATOM 306 CA CYS A 22 -1.020 -5.814 5.254 1.00 0.00 C ATOM 307 C CYS A 22 -1.382 -6.842 6.323 1.00 0.00 C ATOM 308 O CYS A 22 -2.535 -7.259 6.432 1.00 0.00 O ATOM 309 CB CYS A 22 -0.641 -4.487 5.915 1.00 0.00 C ATOM 310 SG CYS A 22 0.130 -3.286 4.783 1.00 0.00 S ATOM 0 H CYS A 22 -2.528 -4.682 4.339 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.166 -6.188 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.536 -4.040 6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.045 -4.686 6.738 1.00 0.00 H new ATOM 315 N SER A 23 -0.389 -7.244 7.110 1.00 0.00 N ATOM 316 CA SER A 23 -0.602 -8.225 8.167 1.00 0.00 C ATOM 317 C SER A 23 -1.119 -7.553 9.435 1.00 0.00 C ATOM 318 O SER A 23 -2.193 -7.889 9.937 1.00 0.00 O ATOM 319 CB SER A 23 0.699 -8.973 8.467 1.00 0.00 C ATOM 320 OG SER A 23 0.451 -10.346 8.718 1.00 0.00 O ATOM 0 H SER A 23 0.570 -6.906 7.035 1.00 0.00 H new ATOM 0 HA SER A 23 -1.352 -8.937 7.822 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.383 -8.872 7.624 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.189 -8.525 9.331 1.00 0.00 H new ATOM 0 HG SER A 23 1.298 -10.802 8.905 1.00 0.00 H new ATOM 326 N THR A 24 -0.348 -6.601 9.950 1.00 0.00 N ATOM 327 CA THR A 24 -0.726 -5.881 11.160 1.00 0.00 C ATOM 328 C THR A 24 -2.060 -5.166 10.980 1.00 0.00 C ATOM 329 O THR A 24 -2.648 -5.194 9.900 1.00 0.00 O ATOM 330 CB THR A 24 0.347 -4.850 11.559 1.00 0.00 C ATOM 331 OG1 THR A 24 0.080 -4.349 12.873 1.00 0.00 O ATOM 332 CG2 THR A 24 0.383 -3.696 10.568 1.00 0.00 C ATOM 0 H THR A 24 0.543 -6.310 9.548 1.00 0.00 H new ATOM 0 HA THR A 24 -0.819 -6.623 11.953 1.00 0.00 H new ATOM 0 HB THR A 24 1.318 -5.346 11.550 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.767 -3.696 13.120 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.148 -2.981 10.870 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.615 -4.077 9.574 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.588 -3.202 10.549 1.00 0.00 H new ATOM 340 N GLN A 25 -2.531 -4.526 12.045 1.00 0.00 N ATOM 341 CA GLN A 25 -3.797 -3.803 12.004 1.00 0.00 C ATOM 342 C GLN A 25 -3.562 -2.296 11.974 1.00 0.00 C ATOM 343 O GLN A 25 -3.401 -1.662 13.016 1.00 0.00 O ATOM 344 CB GLN A 25 -4.660 -4.173 13.211 1.00 0.00 C ATOM 345 CG GLN A 25 -6.019 -3.493 13.219 1.00 0.00 C ATOM 346 CD GLN A 25 -6.320 -2.805 14.536 1.00 0.00 C ATOM 347 OE1 GLN A 25 -6.479 -1.585 14.590 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.400 -3.586 15.607 1.00 0.00 N ATOM 0 H GLN A 25 -2.055 -4.493 12.947 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.320 -4.089 11.092 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.804 -5.253 13.227 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.126 -3.909 14.124 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.059 -2.760 12.413 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.793 -4.233 13.015 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.261 -4.592 15.516 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.600 -3.180 16.521 1.00 0.00 H new ATOM 357 N GLY A 26 -3.544 -1.729 10.772 1.00 0.00 N ATOM 358 CA GLY A 26 -3.328 -0.301 10.629 1.00 0.00 C ATOM 359 C GLY A 26 -2.533 0.044 9.385 1.00 0.00 C ATOM 360 O GLY A 26 -2.810 1.041 8.718 1.00 0.00 O ATOM 0 H GLY A 26 -3.675 -2.233 9.895 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.292 0.207 10.593 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.803 0.074 11.508 1.00 0.00 H new ATOM 364 N CYS A 27 -1.539 -0.782 9.073 1.00 0.00 N ATOM 365 CA CYS A 27 -0.698 -0.559 7.903 1.00 0.00 C ATOM 366 C CYS A 27 -1.488 -0.779 6.616 1.00 0.00 C ATOM 367 O CYS A 27 -2.465 -1.529 6.594 1.00 0.00 O ATOM 368 CB CYS A 27 0.515 -1.491 7.936 1.00 0.00 C ATOM 369 SG CYS A 27 1.810 -0.984 9.113 1.00 0.00 S ATOM 0 H CYS A 27 -1.297 -1.612 9.614 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.354 0.475 7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.180 -2.496 8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.947 -1.543 6.937 1.00 0.00 H new ATOM 374 N THR A 28 -1.058 -0.120 5.544 1.00 0.00 N ATOM 375 CA THR A 28 -1.724 -0.243 4.254 1.00 0.00 C ATOM 376 C THR A 28 -0.725 -0.555 3.146 1.00 0.00 C ATOM 377 O THR A 28 0.401 -0.056 3.153 1.00 0.00 O ATOM 378 CB THR A 28 -2.489 1.045 3.892 1.00 0.00 C ATOM 379 OG1 THR A 28 -3.225 0.853 2.679 1.00 0.00 O ATOM 380 CG2 THR A 28 -1.530 2.215 3.729 1.00 0.00 C ATOM 0 H THR A 28 -0.251 0.504 5.544 1.00 0.00 H new ATOM 0 HA THR A 28 -2.433 -1.066 4.342 1.00 0.00 H new ATOM 0 HB THR A 28 -3.180 1.272 4.704 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.710 1.675 2.457 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.092 3.113 3.474 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.992 2.377 4.663 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.818 1.994 2.934 1.00 0.00 H new ATOM 388 N CYS A 29 -1.142 -1.384 2.195 1.00 0.00 N ATOM 389 CA CYS A 29 -0.284 -1.763 1.080 1.00 0.00 C ATOM 390 C CYS A 29 -0.110 -0.600 0.107 1.00 0.00 C ATOM 391 O CYS A 29 -0.974 -0.348 -0.734 1.00 0.00 O ATOM 392 CB CYS A 29 -0.868 -2.972 0.347 1.00 0.00 C ATOM 393 SG CYS A 29 -1.109 -4.437 1.404 1.00 0.00 S ATOM 0 H CYS A 29 -2.070 -1.806 2.175 1.00 0.00 H new ATOM 0 HA CYS A 29 0.694 -2.028 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.826 -2.691 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.207 -3.237 -0.478 1.00 0.00 H new