USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.36) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0543 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 6.922 -13.796 4.198 1.00 0.00 N HETATM 2 CA PCA A 1 6.570 -12.536 3.546 1.00 0.00 C HETATM 3 CB PCA A 1 5.118 -12.812 3.117 1.00 0.00 C HETATM 4 CG PCA A 1 4.710 -14.141 3.521 1.00 0.00 C HETATM 5 CD PCA A 1 5.939 -14.727 4.216 1.00 0.00 C HETATM 6 OE PCA A 1 5.999 -15.856 4.704 1.00 0.00 O HETATM 7 C PCA A 1 6.653 -11.348 4.501 1.00 0.00 C HETATM 8 O PCA A 1 6.350 -11.475 5.691 1.00 0.00 O HETATM 0 H2 PCA A 1 6.851 -14.574 3.511 1.00 0.00 H new HETATM 0 HA PCA A 1 7.238 -12.265 2.729 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.455 -12.071 3.563 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.027 -12.711 2.035 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.853 -14.105 4.194 1.00 0.00 H new HETATM 0 HG3 PCA A 1 4.415 -14.744 2.662 1.00 0.00 H new ATOM 15 N ASP A 2 7.064 -10.198 3.958 1.00 0.00 N ATOM 16 CA ASP A 2 7.193 -8.968 4.735 1.00 0.00 C ATOM 17 C ASP A 2 6.336 -7.862 4.121 1.00 0.00 C ATOM 18 O ASP A 2 6.707 -7.249 3.112 1.00 0.00 O ATOM 19 CB ASP A 2 8.664 -8.534 4.820 1.00 0.00 C ATOM 20 CG ASP A 2 9.497 -9.457 5.689 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.583 -9.207 6.909 1.00 0.00 O ATOM 22 OD2 ASP A 2 10.062 -10.431 5.148 1.00 0.00 O ATOM 0 H ASP A 2 7.314 -10.097 2.974 1.00 0.00 H new ATOM 0 HA ASP A 2 6.837 -9.157 5.748 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.089 -8.505 3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.717 -7.521 5.218 1.00 0.00 H new ATOM 27 N CYS A 3 5.171 -7.637 4.735 1.00 0.00 N ATOM 28 CA CYS A 3 4.223 -6.617 4.284 1.00 0.00 C ATOM 29 C CYS A 3 4.618 -5.211 4.769 1.00 0.00 C ATOM 30 O CYS A 3 5.175 -5.067 5.860 1.00 0.00 O ATOM 31 CB CYS A 3 2.814 -6.959 4.768 1.00 0.00 C ATOM 32 SG CYS A 3 2.665 -7.115 6.576 1.00 0.00 S ATOM 0 H CYS A 3 4.860 -8.156 5.556 1.00 0.00 H new ATOM 0 HA CYS A 3 4.243 -6.609 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.126 -6.187 4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.500 -7.895 4.306 1.00 0.00 H new ATOM 37 N PRO A 4 4.328 -4.152 3.953 1.00 0.00 N ATOM 38 CA PRO A 4 4.657 -2.746 4.293 1.00 0.00 C ATOM 39 C PRO A 4 3.815 -2.170 5.445 1.00 0.00 C ATOM 40 O PRO A 4 2.817 -2.769 5.855 1.00 0.00 O ATOM 41 CB PRO A 4 4.345 -1.997 2.989 1.00 0.00 C ATOM 42 CG PRO A 4 3.313 -2.826 2.308 1.00 0.00 C ATOM 43 CD PRO A 4 3.676 -4.245 2.622 1.00 0.00 C ATOM 0 HA PRO A 4 5.686 -2.655 4.642 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.975 -0.992 3.190 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.237 -1.891 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.314 -2.586 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.313 -2.649 1.233 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.796 -4.887 2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.350 -4.662 1.874 1.00 0.00 H new ATOM 51 N GLY A 5 4.241 -1.002 5.948 1.00 0.00 N ATOM 52 CA GLY A 5 3.532 -0.324 7.023 1.00 0.00 C ATOM 53 C GLY A 5 2.904 0.975 6.549 1.00 0.00 C ATOM 54 O GLY A 5 2.673 1.146 5.350 1.00 0.00 O ATOM 0 H GLY A 5 5.075 -0.513 5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.757 -0.980 7.418 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.222 -0.117 7.841 1.00 0.00 H new ATOM 58 N GLU A 6 2.637 1.895 7.487 1.00 0.00 N ATOM 59 CA GLU A 6 2.035 3.198 7.163 1.00 0.00 C ATOM 60 C GLU A 6 3.085 4.166 6.601 1.00 0.00 C ATOM 61 O GLU A 6 4.093 4.453 7.255 1.00 0.00 O ATOM 62 CB GLU A 6 1.360 3.793 8.414 1.00 0.00 C ATOM 63 CG GLU A 6 0.473 5.008 8.141 1.00 0.00 C ATOM 64 CD GLU A 6 -0.165 5.559 9.401 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.200 5.009 9.835 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.371 6.541 9.956 1.00 0.00 O ATOM 0 H GLU A 6 2.829 1.761 8.480 1.00 0.00 H new ATOM 0 HA GLU A 6 1.278 3.046 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.757 3.019 8.889 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.133 4.077 9.128 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.068 5.789 7.668 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.309 4.731 7.434 1.00 0.00 H new ATOM 73 N GLY A 7 2.829 4.654 5.380 1.00 0.00 N ATOM 74 CA GLY A 7 3.739 5.589 4.726 1.00 0.00 C ATOM 75 C GLY A 7 4.771 4.901 3.844 1.00 0.00 C ATOM 76 O GLY A 7 5.892 5.396 3.698 1.00 0.00 O ATOM 0 H GLY A 7 2.003 4.415 4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.160 6.287 4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.254 6.177 5.486 1.00 0.00 H new ATOM 80 N GLU A 8 4.385 3.761 3.259 1.00 0.00 N ATOM 81 CA GLU A 8 5.267 2.991 2.381 1.00 0.00 C ATOM 82 C GLU A 8 4.555 2.662 1.065 1.00 0.00 C ATOM 83 O GLU A 8 3.333 2.806 0.961 1.00 0.00 O ATOM 84 CB GLU A 8 5.721 1.707 3.089 1.00 0.00 C ATOM 85 CG GLU A 8 7.111 1.236 2.684 1.00 0.00 C ATOM 86 CD GLU A 8 7.530 -0.031 3.401 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.093 0.073 4.512 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.297 -1.130 2.853 1.00 0.00 O ATOM 0 H GLU A 8 3.459 3.351 3.381 1.00 0.00 H new ATOM 0 HA GLU A 8 6.148 3.590 2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.704 1.873 4.166 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.004 0.914 2.877 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.133 1.064 1.608 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.833 2.024 2.895 1.00 0.00 H new ATOM 95 N GLN A 9 5.328 2.208 0.067 1.00 0.00 N ATOM 96 CA GLN A 9 4.788 1.867 -1.254 1.00 0.00 C ATOM 97 C GLN A 9 4.134 0.480 -1.260 1.00 0.00 C ATOM 98 O GLN A 9 4.705 -0.492 -0.758 1.00 0.00 O ATOM 99 CB GLN A 9 5.901 1.933 -2.311 1.00 0.00 C ATOM 100 CG GLN A 9 5.394 2.068 -3.743 1.00 0.00 C ATOM 101 CD GLN A 9 6.518 2.124 -4.757 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.961 1.094 -5.267 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.987 3.330 -5.054 1.00 0.00 N ATOM 0 H GLN A 9 6.335 2.069 0.153 1.00 0.00 H new ATOM 0 HA GLN A 9 4.015 2.597 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.551 2.779 -2.086 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.512 1.033 -2.237 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.743 1.225 -3.975 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.789 2.971 -3.827 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.590 4.156 -4.607 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.745 3.430 -5.729 1.00 0.00 H new ATOM 112 N CYS A 10 2.930 0.422 -1.838 1.00 0.00 N ATOM 113 CA CYS A 10 2.168 -0.819 -1.950 1.00 0.00 C ATOM 114 C CYS A 10 1.787 -1.075 -3.405 1.00 0.00 C ATOM 115 O CYS A 10 1.154 -0.230 -4.043 1.00 0.00 O ATOM 116 CB CYS A 10 0.909 -0.754 -1.078 1.00 0.00 C ATOM 117 SG CYS A 10 -0.032 0.800 -1.244 1.00 0.00 S ATOM 0 H CYS A 10 2.460 1.233 -2.239 1.00 0.00 H new ATOM 0 HA CYS A 10 2.792 -1.641 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.258 -1.590 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.196 -0.883 -0.034 1.00 0.00 H new ATOM 122 N ASP A 11 2.179 -2.245 -3.924 1.00 0.00 N ATOM 123 CA ASP A 11 1.886 -2.605 -5.315 1.00 0.00 C ATOM 124 C ASP A 11 0.719 -3.590 -5.406 1.00 0.00 C ATOM 125 O ASP A 11 0.425 -4.312 -4.449 1.00 0.00 O ATOM 126 CB ASP A 11 3.139 -3.163 -6.027 1.00 0.00 C ATOM 127 CG ASP A 11 3.823 -4.301 -5.283 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.231 -5.398 -5.201 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.951 -4.092 -4.790 1.00 0.00 O ATOM 0 H ASP A 11 2.697 -2.954 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 11 1.588 -1.692 -5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.854 -3.512 -7.020 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.855 -2.353 -6.167 1.00 0.00 H new ATOM 134 N VAL A 12 0.064 -3.601 -6.573 1.00 0.00 N ATOM 135 CA VAL A 12 -1.089 -4.479 -6.832 1.00 0.00 C ATOM 136 C VAL A 12 -0.658 -5.883 -7.311 1.00 0.00 C ATOM 137 O VAL A 12 -1.478 -6.652 -7.828 1.00 0.00 O ATOM 138 CB VAL A 12 -2.078 -3.845 -7.866 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.867 -2.713 -7.225 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.363 -3.341 -9.125 1.00 0.00 C ATOM 0 H VAL A 12 0.315 -3.006 -7.362 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.605 -4.590 -5.878 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.763 -4.634 -8.174 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.549 -2.284 -7.959 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.438 -3.100 -6.381 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.180 -1.943 -6.875 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.093 -2.910 -9.810 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.632 -2.581 -8.849 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.855 -4.173 -9.612 1.00 0.00 H new ATOM 150 N GLU A 13 0.627 -6.212 -7.115 1.00 0.00 N ATOM 151 CA GLU A 13 1.168 -7.506 -7.532 1.00 0.00 C ATOM 152 C GLU A 13 1.241 -8.494 -6.364 1.00 0.00 C ATOM 153 O GLU A 13 0.543 -9.512 -6.375 1.00 0.00 O ATOM 154 CB GLU A 13 2.552 -7.335 -8.176 1.00 0.00 C ATOM 155 CG GLU A 13 2.513 -6.719 -9.568 1.00 0.00 C ATOM 156 CD GLU A 13 3.893 -6.561 -10.175 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.514 -5.497 -9.970 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.354 -7.503 -10.855 1.00 0.00 O ATOM 0 H GLU A 13 1.308 -5.597 -6.670 1.00 0.00 H new ATOM 0 HA GLU A 13 0.485 -7.920 -8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.168 -6.710 -7.530 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.038 -8.309 -8.234 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.903 -7.343 -10.220 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.029 -5.744 -9.516 1.00 0.00 H new ATOM 165 N PHE A 14 2.085 -8.195 -5.356 1.00 0.00 N ATOM 166 CA PHE A 14 2.253 -9.082 -4.193 1.00 0.00 C ATOM 167 C PHE A 14 2.646 -8.318 -2.917 1.00 0.00 C ATOM 168 O PHE A 14 2.835 -8.935 -1.861 1.00 0.00 O ATOM 169 CB PHE A 14 3.314 -10.153 -4.503 1.00 0.00 C ATOM 170 CG PHE A 14 3.064 -11.468 -3.821 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.270 -12.432 -4.421 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.619 -11.737 -2.581 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.036 -13.642 -3.797 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.389 -12.945 -1.950 1.00 0.00 C ATOM 175 CZ PHE A 14 2.597 -13.899 -2.559 1.00 0.00 C ATOM 0 H PHE A 14 2.657 -7.351 -5.326 1.00 0.00 H new ATOM 0 HA PHE A 14 1.287 -9.551 -4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.350 -10.314 -5.580 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.293 -9.779 -4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.829 -12.235 -5.387 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.239 -10.994 -2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.416 -14.386 -4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.827 -13.143 -0.983 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.416 -14.844 -2.069 1.00 0.00 H new ATOM 185 N ASN A 15 2.750 -6.985 -3.001 1.00 0.00 N ATOM 186 CA ASN A 15 3.133 -6.174 -1.843 1.00 0.00 C ATOM 187 C ASN A 15 2.023 -5.171 -1.445 1.00 0.00 C ATOM 188 O ASN A 15 2.141 -3.966 -1.716 1.00 0.00 O ATOM 189 CB ASN A 15 4.462 -5.453 -2.122 1.00 0.00 C ATOM 190 CG ASN A 15 5.234 -5.128 -0.855 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.046 -5.927 -0.386 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.984 -3.950 -0.295 1.00 0.00 N ATOM 0 H ASN A 15 2.575 -6.451 -3.852 1.00 0.00 H new ATOM 0 HA ASN A 15 3.269 -6.843 -0.993 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.080 -6.077 -2.768 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.262 -4.530 -2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.473 -3.677 0.557 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.303 -3.319 -0.717 1.00 0.00 H new ATOM 199 N PRO A 16 0.906 -5.659 -0.823 1.00 0.00 N ATOM 200 CA PRO A 16 -0.194 -4.806 -0.359 1.00 0.00 C ATOM 201 C PRO A 16 -0.025 -4.401 1.114 1.00 0.00 C ATOM 202 O PRO A 16 0.844 -4.940 1.805 1.00 0.00 O ATOM 203 CB PRO A 16 -1.427 -5.712 -0.533 1.00 0.00 C ATOM 204 CG PRO A 16 -0.912 -7.112 -0.758 1.00 0.00 C ATOM 205 CD PRO A 16 0.583 -7.076 -0.566 1.00 0.00 C ATOM 0 HA PRO A 16 -0.255 -3.866 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.064 -5.672 0.351 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.032 -5.383 -1.377 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.373 -7.808 -0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.162 -7.457 -1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.870 -7.381 0.440 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.097 -7.741 -1.260 1.00 0.00 H new ATOM 213 N CYS A 17 -0.861 -3.466 1.592 1.00 0.00 N ATOM 214 CA CYS A 17 -0.798 -3.012 2.989 1.00 0.00 C ATOM 215 C CYS A 17 -1.536 -3.999 3.908 1.00 0.00 C ATOM 216 O CYS A 17 -2.738 -4.230 3.742 1.00 0.00 O ATOM 217 CB CYS A 17 -1.403 -1.607 3.133 1.00 0.00 C ATOM 218 SG CYS A 17 -0.844 -0.403 1.881 1.00 0.00 S ATOM 0 H CYS A 17 -1.585 -3.012 1.035 1.00 0.00 H new ATOM 0 HA CYS A 17 0.250 -2.970 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.489 -1.687 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.159 -1.221 4.123 1.00 0.00 H new ATOM 223 N CYS A 18 -0.799 -4.582 4.867 1.00 0.00 N ATOM 224 CA CYS A 18 -1.369 -5.558 5.810 1.00 0.00 C ATOM 225 C CYS A 18 -2.051 -4.901 7.034 1.00 0.00 C ATOM 226 O CYS A 18 -3.073 -5.425 7.488 1.00 0.00 O ATOM 227 CB CYS A 18 -0.304 -6.563 6.268 1.00 0.00 C ATOM 228 SG CYS A 18 1.169 -5.826 7.047 1.00 0.00 S ATOM 0 H CYS A 18 0.193 -4.394 5.010 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.150 -6.085 5.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.761 -7.257 6.974 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.015 -7.149 5.406 1.00 0.00 H new ATOM 233 N PRO A 19 -1.529 -3.760 7.606 1.00 0.00 N ATOM 234 CA PRO A 19 -2.160 -3.106 8.770 1.00 0.00 C ATOM 235 C PRO A 19 -3.368 -2.233 8.344 1.00 0.00 C ATOM 236 O PRO A 19 -3.679 -2.197 7.151 1.00 0.00 O ATOM 237 CB PRO A 19 -1.015 -2.252 9.365 1.00 0.00 C ATOM 238 CG PRO A 19 0.187 -2.477 8.501 1.00 0.00 C ATOM 239 CD PRO A 19 -0.322 -3.011 7.196 1.00 0.00 C ATOM 0 HA PRO A 19 -2.570 -3.817 9.487 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.288 -1.197 9.380 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.811 -2.544 10.395 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.737 -1.548 8.352 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.874 -3.183 8.968 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.560 -2.211 6.495 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.409 -3.655 6.708 1.00 0.00 H new ATOM 247 N PRO A 20 -4.093 -1.536 9.291 1.00 0.00 N ATOM 248 CA PRO A 20 -5.262 -0.686 8.940 1.00 0.00 C ATOM 249 C PRO A 20 -4.909 0.540 8.067 1.00 0.00 C ATOM 250 O PRO A 20 -5.090 1.695 8.477 1.00 0.00 O ATOM 251 CB PRO A 20 -5.818 -0.249 10.310 1.00 0.00 C ATOM 252 CG PRO A 20 -5.230 -1.193 11.298 1.00 0.00 C ATOM 253 CD PRO A 20 -3.877 -1.545 10.760 1.00 0.00 C ATOM 0 HA PRO A 20 -5.976 -1.238 8.328 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.539 0.780 10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.907 -0.294 10.324 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.153 -0.732 12.283 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.851 -2.082 11.409 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.121 -0.820 11.062 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.543 -2.520 11.113 1.00 0.00 H new ATOM 261 N LEU A 21 -4.404 0.264 6.859 1.00 0.00 N ATOM 262 CA LEU A 21 -4.034 1.301 5.892 1.00 0.00 C ATOM 263 C LEU A 21 -4.549 0.937 4.500 1.00 0.00 C ATOM 264 O LEU A 21 -4.818 -0.234 4.213 1.00 0.00 O ATOM 265 CB LEU A 21 -2.500 1.505 5.834 1.00 0.00 C ATOM 266 CG LEU A 21 -1.787 2.052 7.097 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.531 3.221 7.741 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.543 0.944 8.109 1.00 0.00 C ATOM 0 H LEU A 21 -4.241 -0.686 6.525 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.493 2.233 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.046 0.546 5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.285 2.185 5.009 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.824 2.440 6.764 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.984 3.561 8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.612 4.039 7.025 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.529 2.898 8.037 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.042 1.355 8.985 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.496 0.508 8.408 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.916 0.173 7.661 1.00 0.00 H new ATOM 280 N THR A 22 -4.677 1.953 3.647 1.00 0.00 N ATOM 281 CA THR A 22 -5.157 1.775 2.278 1.00 0.00 C ATOM 282 C THR A 22 -4.046 2.088 1.269 1.00 0.00 C ATOM 283 O THR A 22 -3.081 2.780 1.596 1.00 0.00 O ATOM 284 CB THR A 22 -6.420 2.644 1.998 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.839 2.501 0.634 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.189 4.122 2.308 1.00 0.00 C ATOM 0 H THR A 22 -4.452 2.919 3.885 1.00 0.00 H new ATOM 0 HA THR A 22 -5.444 0.730 2.161 1.00 0.00 H new ATOM 0 HB THR A 22 -7.203 2.281 2.663 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.634 3.052 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.098 4.685 2.096 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.928 4.237 3.360 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.376 4.501 1.689 1.00 0.00 H new ATOM 294 N CYS A 23 -4.199 1.578 0.046 1.00 0.00 N ATOM 295 CA CYS A 23 -3.214 1.793 -1.009 1.00 0.00 C ATOM 296 C CYS A 23 -3.649 2.930 -1.940 1.00 0.00 C ATOM 297 O CYS A 23 -4.556 2.764 -2.766 1.00 0.00 O ATOM 298 CB CYS A 23 -3.002 0.496 -1.795 1.00 0.00 C ATOM 299 SG CYS A 23 -1.412 0.404 -2.681 1.00 0.00 S ATOM 0 H CYS A 23 -4.999 1.012 -0.237 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.269 2.084 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.070 -0.347 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.812 0.385 -2.515 1.00 0.00 H new ATOM 304 N ILE A 24 -3.005 4.092 -1.778 1.00 0.00 N ATOM 305 CA ILE A 24 -3.300 5.273 -2.588 1.00 0.00 C ATOM 306 C ILE A 24 -2.000 5.840 -3.184 1.00 0.00 C ATOM 307 O ILE A 24 -1.045 6.085 -2.442 1.00 0.00 O ATOM 308 CB ILE A 24 -4.030 6.395 -1.783 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.194 5.807 -0.964 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.536 7.496 -2.727 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.764 6.747 0.086 1.00 0.00 C ATOM 0 H ILE A 24 -2.270 4.237 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.974 4.948 -3.381 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.315 6.839 -1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.993 5.518 -1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.852 4.897 -0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.042 8.268 -2.147 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.692 7.935 -3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.234 7.067 -3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.578 6.251 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.982 7.017 0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.141 7.648 -0.398 1.00 0.00 H new ATOM 323 N PRO A 25 -1.945 6.067 -4.532 1.00 0.00 N ATOM 324 CA PRO A 25 -3.064 5.795 -5.471 1.00 0.00 C ATOM 325 C PRO A 25 -3.354 4.294 -5.672 1.00 0.00 C ATOM 326 O PRO A 25 -4.504 3.865 -5.544 1.00 0.00 O ATOM 327 CB PRO A 25 -2.593 6.448 -6.780 1.00 0.00 C ATOM 328 CG PRO A 25 -1.105 6.482 -6.684 1.00 0.00 C ATOM 329 CD PRO A 25 -0.792 6.681 -5.227 1.00 0.00 C ATOM 0 HA PRO A 25 -4.007 6.190 -5.092 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.919 5.873 -7.647 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.004 7.452 -6.890 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.668 5.555 -7.054 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.693 7.292 -7.286 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.145 6.199 -4.950 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.692 7.738 -4.980 1.00 0.00 H new ATOM 337 N GLY A 26 -2.307 3.511 -5.986 1.00 0.00 N ATOM 338 CA GLY A 26 -2.464 2.073 -6.189 1.00 0.00 C ATOM 339 C GLY A 26 -2.924 1.712 -7.591 1.00 0.00 C ATOM 340 O GLY A 26 -3.669 0.743 -7.768 1.00 0.00 O ATOM 0 H GLY A 26 -1.353 3.853 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.514 1.578 -5.987 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.184 1.687 -5.467 1.00 0.00 H new ATOM 344 N ASP A 27 -2.480 2.492 -8.586 1.00 0.00 N ATOM 345 CA ASP A 27 -2.856 2.257 -9.985 1.00 0.00 C ATOM 346 C ASP A 27 -1.662 2.486 -10.940 1.00 0.00 C ATOM 347 O ASP A 27 -1.541 3.567 -11.531 1.00 0.00 O ATOM 348 CB ASP A 27 -4.041 3.155 -10.384 1.00 0.00 C ATOM 349 CG ASP A 27 -5.333 2.761 -9.694 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.073 1.924 -10.253 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.606 3.290 -8.596 1.00 0.00 O ATOM 0 H ASP A 27 -1.861 3.290 -8.447 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.159 1.214 -10.074 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.805 4.191 -10.140 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.181 3.106 -11.464 1.00 0.00 H new ATOM 356 N PRO A 28 -0.734 1.487 -11.096 1.00 0.00 N ATOM 357 CA PRO A 28 -0.766 0.175 -10.409 1.00 0.00 C ATOM 358 C PRO A 28 -0.179 0.230 -8.994 1.00 0.00 C ATOM 359 O PRO A 28 -0.637 -0.483 -8.097 1.00 0.00 O ATOM 360 CB PRO A 28 0.107 -0.726 -11.303 1.00 0.00 C ATOM 361 CG PRO A 28 0.602 0.132 -12.430 1.00 0.00 C ATOM 362 CD PRO A 28 0.427 1.560 -11.997 1.00 0.00 C ATOM 0 HA PRO A 28 -1.789 -0.180 -10.282 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.941 -1.140 -10.737 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.470 -1.569 -11.683 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.649 -0.081 -12.647 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.040 -0.067 -13.343 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.312 1.939 -11.486 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.241 2.220 -12.844 1.00 0.00 H new ATOM 370 N TYR A 29 0.841 1.085 -8.813 1.00 0.00 N ATOM 371 CA TYR A 29 1.517 1.248 -7.520 1.00 0.00 C ATOM 372 C TYR A 29 0.819 2.298 -6.661 1.00 0.00 C ATOM 373 O TYR A 29 0.162 3.207 -7.182 1.00 0.00 O ATOM 374 CB TYR A 29 2.984 1.650 -7.729 1.00 0.00 C ATOM 375 CG TYR A 29 3.814 0.613 -8.462 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.809 0.543 -9.850 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.601 -0.294 -7.763 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.563 -0.401 -10.521 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.359 -1.240 -8.427 1.00 0.00 C ATOM 380 CZ TYR A 29 5.336 -1.290 -9.804 1.00 0.00 C ATOM 381 OH TYR A 29 6.088 -2.231 -10.468 1.00 0.00 O ATOM 0 H TYR A 29 1.216 1.677 -9.554 1.00 0.00 H new ATOM 0 HA TYR A 29 1.474 0.290 -7.002 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.017 2.586 -8.287 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.439 1.842 -6.757 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.205 1.238 -10.414 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.621 -0.259 -6.684 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.547 -0.442 -11.600 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.967 -1.937 -7.869 1.00 0.00 H new ATOM 0 HH TYR A 29 6.575 -2.779 -9.818 1.00 0.00 H new ATOM 391 N GLY A 30 0.965 2.159 -5.343 1.00 0.00 N ATOM 392 CA GLY A 30 0.350 3.090 -4.417 1.00 0.00 C ATOM 393 C GLY A 30 1.122 3.228 -3.119 1.00 0.00 C ATOM 394 O GLY A 30 2.271 2.787 -3.023 1.00 0.00 O ATOM 0 H GLY A 30 1.502 1.413 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.270 4.068 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.665 2.759 -4.197 1.00 0.00 H new ATOM 398 N ILE A 31 0.484 3.852 -2.123 1.00 0.00 N ATOM 399 CA ILE A 31 1.090 4.063 -0.802 1.00 0.00 C ATOM 400 C ILE A 31 0.083 3.671 0.289 1.00 0.00 C ATOM 401 O ILE A 31 -1.128 3.719 0.065 1.00 0.00 O ATOM 402 CB ILE A 31 1.534 5.556 -0.589 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.227 6.167 -1.846 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.433 5.710 0.648 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.524 5.494 -2.299 1.00 0.00 C ATOM 0 H ILE A 31 -0.462 4.224 -2.208 1.00 0.00 H new ATOM 0 HA ILE A 31 1.981 3.438 -0.741 1.00 0.00 H new ATOM 0 HB ILE A 31 0.616 6.119 -0.421 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.519 6.139 -2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.439 7.217 -1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.719 6.756 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.890 5.384 1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.328 5.100 0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.911 6.006 -3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.260 5.545 -1.497 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.326 4.450 -2.544 1.00 0.00 H new ATOM 417 N CYS A 32 0.592 3.292 1.467 1.00 0.00 N ATOM 418 CA CYS A 32 -0.262 2.900 2.593 1.00 0.00 C ATOM 419 C CYS A 32 -0.661 4.129 3.422 1.00 0.00 C ATOM 420 O CYS A 32 0.124 4.624 4.243 1.00 0.00 O ATOM 421 CB CYS A 32 0.451 1.864 3.473 1.00 0.00 C ATOM 422 SG CYS A 32 0.910 0.316 2.617 1.00 0.00 S ATOM 0 H CYS A 32 1.592 3.249 1.665 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.170 2.447 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.353 2.317 3.884 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.195 1.619 4.316 1.00 0.00 H new ATOM 427 N TYR A 33 -1.882 4.631 3.177 1.00 0.00 N ATOM 428 CA TYR A 33 -2.395 5.802 3.883 1.00 0.00 C ATOM 429 C TYR A 33 -3.471 5.414 4.895 1.00 0.00 C ATOM 430 O TYR A 33 -4.125 4.379 4.749 1.00 0.00 O ATOM 431 CB TYR A 33 -2.960 6.808 2.877 1.00 0.00 C ATOM 432 CG TYR A 33 -1.925 7.749 2.290 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.454 8.838 3.018 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.426 7.558 1.004 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.520 9.705 2.485 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.491 8.421 0.466 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.042 9.492 1.209 1.00 0.00 C ATOM 438 OH TYR A 33 0.889 10.354 0.674 1.00 0.00 O ATOM 0 H TYR A 33 -2.529 4.239 2.493 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.569 6.258 4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.440 6.262 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.735 7.398 3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.826 9.008 4.018 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.776 6.721 0.418 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.166 10.545 3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.113 8.257 -0.532 1.00 0.00 H new ATOM 0 HH TYR A 33 1.122 10.062 -0.232 1.00 0.00 H new ATOM 448 N ILE A 34 -3.645 6.258 5.920 1.00 0.00 N ATOM 449 CA ILE A 34 -4.640 6.022 6.970 1.00 0.00 C ATOM 450 C ILE A 34 -5.976 6.707 6.619 1.00 0.00 C ATOM 451 O ILE A 34 -5.999 7.876 6.222 1.00 0.00 O ATOM 452 CB ILE A 34 -4.101 6.472 8.373 1.00 0.00 C ATOM 453 CG1 ILE A 34 -5.013 5.950 9.505 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.930 7.998 8.464 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.288 5.668 10.810 1.00 0.00 C ATOM 0 H ILE A 34 -3.105 7.115 6.043 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.827 4.950 7.030 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.112 6.031 8.496 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.799 6.682 9.690 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.502 5.036 9.169 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.555 8.264 9.452 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.221 8.331 7.705 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.892 8.482 8.299 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.000 5.306 11.551 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.521 4.912 10.644 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.822 6.584 11.173 1.00 0.00 H new ATOM 467 N ILE A 35 -7.070 5.955 6.769 1.00 0.00 N ATOM 468 CA ILE A 35 -8.415 6.463 6.474 1.00 0.00 C ATOM 469 C ILE A 35 -9.369 6.225 7.647 1.00 0.00 C ATOM 470 O ILE A 35 -9.917 7.219 8.172 1.00 0.00 O ATOM 471 CB ILE A 35 -9.013 5.855 5.167 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.801 4.331 5.074 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.411 6.540 3.948 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.019 3.523 5.466 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.551 5.053 8.036 1.00 0.00 O ATOM 0 H ILE A 35 -7.051 4.988 7.094 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.307 7.536 6.318 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.088 6.030 5.195 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.518 4.074 4.053 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.967 4.049 5.716 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.835 6.108 3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.636 7.606 3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.330 6.397 3.947 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.795 2.460 5.376 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.290 3.751 6.497 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.850 3.776 4.808 1.00 0.00 H new TER 487 ILE A 35