USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 1 ILE N :NH3+ 180:sc= -1.52 (180deg=-1.52) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HE2:sc= -2.27 F(o=-3!,f=-2.3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0221 X(o=-0.022,f=-0.23) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.246 3.913 -0.070 1.00 0.00 N ATOM 2 CA ILE A 1 0.269 2.512 0.333 1.00 0.00 C ATOM 3 C ILE A 1 1.021 1.660 -0.684 1.00 0.00 C ATOM 4 O ILE A 1 0.689 0.494 -0.898 1.00 0.00 O ATOM 5 CB ILE A 1 -1.156 1.952 0.503 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.059 2.991 1.171 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.126 0.667 1.315 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.558 3.447 2.523 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.272 4.470 0.640 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.220 4.269 -0.146 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.227 4.001 -0.992 1.00 0.00 H new ATOM 0 HA ILE A 1 0.785 2.467 1.292 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.562 1.726 -0.483 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.150 3.857 0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.059 2.572 1.285 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.140 0.283 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.512 -0.073 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.704 0.869 2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.247 4.183 2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.494 2.591 3.195 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.571 3.896 2.413 1.00 0.00 H new ATOM 20 N SER A 2 2.036 2.250 -1.307 1.00 0.00 N ATOM 21 CA SER A 2 2.834 1.546 -2.304 1.00 0.00 C ATOM 22 C SER A 2 4.011 2.402 -2.760 1.00 0.00 C ATOM 23 O SER A 2 3.837 3.553 -3.160 1.00 0.00 O ATOM 24 CB SER A 2 1.968 1.166 -3.506 1.00 0.00 C ATOM 25 OG SER A 2 2.557 0.111 -4.246 1.00 0.00 O ATOM 0 H SER A 2 2.325 3.214 -1.139 1.00 0.00 H new ATOM 0 HA SER A 2 3.224 0.637 -1.846 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.978 0.866 -3.164 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.833 2.035 -4.150 1.00 0.00 H new ATOM 0 HG SER A 2 1.983 -0.114 -5.008 1.00 0.00 H new ATOM 31 N ILE A 3 5.209 1.830 -2.697 1.00 0.00 N ATOM 32 CA ILE A 3 6.416 2.540 -3.105 1.00 0.00 C ATOM 33 C ILE A 3 6.638 2.428 -4.609 1.00 0.00 C ATOM 34 O ILE A 3 6.394 1.379 -5.206 1.00 0.00 O ATOM 35 CB ILE A 3 7.659 2.002 -2.372 1.00 0.00 C ATOM 36 CG1 ILE A 3 7.771 0.487 -2.556 1.00 0.00 C ATOM 37 CG2 ILE A 3 7.600 2.359 -0.895 1.00 0.00 C ATOM 38 CD1 ILE A 3 9.098 -0.081 -2.102 1.00 0.00 C ATOM 0 H ILE A 3 5.370 0.878 -2.368 1.00 0.00 H new ATOM 0 HA ILE A 3 6.272 3.587 -2.839 1.00 0.00 H new ATOM 0 HB ILE A 3 8.546 2.468 -2.802 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.968 0.002 -2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.622 0.245 -3.608 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.486 1.972 -0.391 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.564 3.443 -0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.708 1.919 -0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.106 -1.159 -2.262 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.905 0.377 -2.674 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.240 0.130 -1.042 1.00 0.00 H new ATOM 50 N ASP A 4 7.102 3.514 -5.216 1.00 0.00 N ATOM 51 CA ASP A 4 7.360 3.538 -6.651 1.00 0.00 C ATOM 52 C ASP A 4 8.607 2.728 -6.992 1.00 0.00 C ATOM 53 O ASP A 4 9.478 2.499 -6.152 1.00 0.00 O ATOM 54 CB ASP A 4 7.523 4.979 -7.137 1.00 0.00 C ATOM 55 CG ASP A 4 8.427 5.796 -6.235 1.00 0.00 C ATOM 56 OD1 ASP A 4 9.662 5.628 -6.324 1.00 0.00 O ATOM 57 OD2 ASP A 4 7.901 6.602 -5.440 1.00 0.00 O ATOM 0 H ASP A 4 7.307 4.390 -4.736 1.00 0.00 H new ATOM 0 HA ASP A 4 6.506 3.087 -7.157 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.931 4.974 -8.148 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.543 5.454 -7.191 1.00 0.00 H new ATOM 62 N PRO A 5 8.697 2.283 -8.254 1.00 0.00 N ATOM 63 CA PRO A 5 9.833 1.491 -8.735 1.00 0.00 C ATOM 64 C PRO A 5 11.114 2.314 -8.831 1.00 0.00 C ATOM 65 O PRO A 5 11.098 3.542 -8.750 1.00 0.00 O ATOM 66 CB PRO A 5 9.385 1.037 -10.126 1.00 0.00 C ATOM 67 CG PRO A 5 8.395 2.063 -10.560 1.00 0.00 C ATOM 68 CD PRO A 5 7.696 2.518 -9.308 1.00 0.00 C ATOM 0 HA PRO A 5 10.072 0.670 -8.060 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.228 0.984 -10.815 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.937 0.044 -10.093 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.890 2.898 -11.056 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.685 1.644 -11.273 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.412 3.569 -9.366 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.783 1.950 -9.129 1.00 0.00 H new ATOM 76 N PRO A 6 12.250 1.623 -9.007 1.00 0.00 N ATOM 77 CA PRO A 6 13.560 2.270 -9.118 1.00 0.00 C ATOM 78 C PRO A 6 13.715 3.046 -10.422 1.00 0.00 C ATOM 79 O PRO A 6 12.829 3.026 -11.277 1.00 0.00 O ATOM 80 CB PRO A 6 14.541 1.095 -9.076 1.00 0.00 C ATOM 81 CG PRO A 6 13.756 -0.071 -9.570 1.00 0.00 C ATOM 82 CD PRO A 6 12.342 0.157 -9.112 1.00 0.00 C ATOM 0 HA PRO A 6 13.719 3.005 -8.329 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.411 1.282 -9.706 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.911 0.924 -8.065 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.807 -0.144 -10.656 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.150 -1.005 -9.169 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.620 -0.241 -9.825 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.146 -0.328 -8.155 1.00 0.00 H new ATOM 90 N CYS A 7 14.845 3.730 -10.568 1.00 0.00 N ATOM 91 CA CYS A 7 15.116 4.513 -11.767 1.00 0.00 C ATOM 92 C CYS A 7 15.369 3.603 -12.965 1.00 0.00 C ATOM 93 O CYS A 7 15.324 2.378 -12.848 1.00 0.00 O ATOM 94 CB CYS A 7 16.323 5.426 -11.543 1.00 0.00 C ATOM 95 SG CYS A 7 15.901 7.063 -10.864 1.00 0.00 S ATOM 0 H CYS A 7 15.588 3.758 -9.870 1.00 0.00 H new ATOM 0 HA CYS A 7 14.239 5.125 -11.977 1.00 0.00 H new ATOM 0 HB2 CYS A 7 17.018 4.931 -10.865 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.844 5.561 -12.491 1.00 0.00 H new ATOM 100 N ARG A 8 15.635 4.210 -14.117 1.00 0.00 N ATOM 101 CA ARG A 8 15.894 3.456 -15.337 1.00 0.00 C ATOM 102 C ARG A 8 17.010 2.438 -15.120 1.00 0.00 C ATOM 103 O ARG A 8 17.621 2.389 -14.053 1.00 0.00 O ATOM 104 CB ARG A 8 16.267 4.403 -16.479 1.00 0.00 C ATOM 105 CG ARG A 8 15.066 4.992 -17.200 1.00 0.00 C ATOM 106 CD ARG A 8 15.481 6.077 -18.181 1.00 0.00 C ATOM 107 NE ARG A 8 16.560 5.635 -19.061 1.00 0.00 N ATOM 108 CZ ARG A 8 17.138 6.418 -19.964 1.00 0.00 C ATOM 109 NH1 ARG A 8 16.744 7.676 -20.106 1.00 0.00 N ATOM 110 NH2 ARG A 8 18.114 5.943 -20.729 1.00 0.00 N ATOM 0 H ARG A 8 15.677 5.223 -14.231 1.00 0.00 H new ATOM 0 HA ARG A 8 14.983 2.920 -15.603 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.876 5.215 -16.082 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.884 3.865 -17.199 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.537 4.202 -17.733 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.370 5.406 -16.471 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.620 6.371 -18.782 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.802 6.961 -17.630 1.00 0.00 H new ATOM 0 HE ARG A 8 16.887 4.673 -18.977 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.995 8.045 -19.520 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.190 8.275 -20.801 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.420 4.976 -20.623 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.557 6.545 -21.423 1.00 0.00 H new ATOM 124 N PHE A 9 17.270 1.626 -16.140 1.00 0.00 N ATOM 125 CA PHE A 9 18.311 0.609 -16.061 1.00 0.00 C ATOM 126 C PHE A 9 19.663 1.238 -15.736 1.00 0.00 C ATOM 127 O PHE A 9 20.195 2.031 -16.514 1.00 0.00 O ATOM 128 CB PHE A 9 18.399 -0.165 -17.378 1.00 0.00 C ATOM 129 CG PHE A 9 19.496 -1.191 -17.399 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.603 -2.131 -16.386 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.420 -1.216 -18.431 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.612 -3.075 -16.402 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.431 -2.158 -18.452 1.00 0.00 C ATOM 134 CZ PHE A 9 21.526 -3.090 -17.437 1.00 0.00 C ATOM 0 H PHE A 9 16.774 1.653 -17.031 1.00 0.00 H new ATOM 0 HA PHE A 9 18.049 -0.081 -15.259 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.446 -0.660 -17.563 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.556 0.540 -18.194 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.890 -2.126 -15.575 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.349 -0.491 -19.228 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.686 -3.801 -15.605 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.146 -2.165 -19.261 1.00 0.00 H new ATOM 0 HZ PHE A 9 22.313 -3.829 -17.453 1.00 0.00 H new ATOM 144 N CYS A 10 20.214 0.879 -14.582 1.00 0.00 N ATOM 145 CA CYS A 10 21.503 1.408 -14.152 1.00 0.00 C ATOM 146 C CYS A 10 21.423 2.914 -13.920 1.00 0.00 C ATOM 147 O CYS A 10 22.407 3.633 -14.098 1.00 0.00 O ATOM 148 CB CYS A 10 22.579 1.097 -15.195 1.00 0.00 C ATOM 149 SG CYS A 10 23.404 -0.509 -14.955 1.00 0.00 S ATOM 0 H CYS A 10 19.788 0.223 -13.927 1.00 0.00 H new ATOM 0 HA CYS A 10 21.769 0.927 -13.211 1.00 0.00 H new ATOM 0 HB2 CYS A 10 22.126 1.116 -16.186 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.330 1.886 -15.173 1.00 0.00 H new ATOM 154 N TYR A 11 20.246 3.384 -13.523 1.00 0.00 N ATOM 155 CA TYR A 11 20.037 4.804 -13.269 1.00 0.00 C ATOM 156 C TYR A 11 19.716 5.053 -11.798 1.00 0.00 C ATOM 157 O TYR A 11 19.541 4.114 -11.021 1.00 0.00 O ATOM 158 CB TYR A 11 18.904 5.339 -14.147 1.00 0.00 C ATOM 159 CG TYR A 11 19.364 5.808 -15.509 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.248 5.048 -16.265 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.915 7.011 -16.039 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.672 5.473 -17.509 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.332 7.443 -17.284 1.00 0.00 C ATOM 164 CZ TYR A 11 20.210 6.670 -18.015 1.00 0.00 C ATOM 165 OH TYR A 11 20.629 7.098 -19.254 1.00 0.00 O ATOM 0 H TYR A 11 19.422 2.802 -13.370 1.00 0.00 H new ATOM 0 HA TYR A 11 20.959 5.331 -13.515 1.00 0.00 H new ATOM 0 HB2 TYR A 11 18.155 4.558 -14.275 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.417 6.167 -13.632 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.610 4.109 -15.873 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.228 7.619 -15.469 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.362 4.871 -18.082 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.972 8.380 -17.682 1.00 0.00 H new ATOM 0 HH TYR A 11 20.209 7.959 -19.462 1.00 0.00 H new ATOM 175 N HIS A 12 19.641 6.327 -11.423 1.00 0.00 N ATOM 176 CA HIS A 12 19.340 6.701 -10.046 1.00 0.00 C ATOM 177 C HIS A 12 18.939 8.170 -9.958 1.00 0.00 C ATOM 178 O HIS A 12 19.366 8.990 -10.771 1.00 0.00 O ATOM 179 CB HIS A 12 20.549 6.436 -9.147 1.00 0.00 C ATOM 180 CG HIS A 12 21.717 7.328 -9.436 1.00 0.00 C ATOM 181 ND1 HIS A 12 21.836 8.675 -9.386 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 22.948 6.850 -9.833 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 23.124 8.984 -9.748 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 23.775 7.865 -10.013 1.00 0.00 N flip ATOM 0 H HIS A 12 19.784 7.116 -12.053 1.00 0.00 H new ATOM 0 HA HIS A 12 18.503 6.092 -9.705 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.253 6.565 -8.106 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.858 5.397 -9.264 1.00 0.00 H new ATOM 0 HD1 HIS A 12 21.105 9.338 -9.127 1.00 0.00 H new ATOM 0 HD2 HIS A 12 23.197 5.809 -9.975 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.538 9.980 -9.807 1.00 0.00 H new ATOM 192 N ARG A 13 18.115 8.496 -8.967 1.00 0.00 N ATOM 193 CA ARG A 13 17.655 9.865 -8.774 1.00 0.00 C ATOM 194 C ARG A 13 18.791 10.757 -8.284 1.00 0.00 C ATOM 195 O ARG A 13 19.359 10.525 -7.216 1.00 0.00 O ATOM 196 CB ARG A 13 16.497 9.901 -7.775 1.00 0.00 C ATOM 197 CG ARG A 13 15.558 11.080 -7.972 1.00 0.00 C ATOM 198 CD ARG A 13 14.728 11.346 -6.727 1.00 0.00 C ATOM 199 NE ARG A 13 13.373 10.814 -6.848 1.00 0.00 N ATOM 200 CZ ARG A 13 12.408 11.412 -7.538 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.648 12.556 -8.165 1.00 0.00 N ATOM 202 NH2 ARG A 13 11.200 10.866 -7.601 1.00 0.00 N ATOM 0 H ARG A 13 17.752 7.830 -8.285 1.00 0.00 H new ATOM 0 HA ARG A 13 17.308 10.243 -9.736 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.927 8.976 -7.859 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.902 9.935 -6.764 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.137 11.969 -8.221 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.897 10.883 -8.816 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.218 10.898 -5.862 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.681 12.420 -6.545 1.00 0.00 H new ATOM 0 HE ARG A 13 13.156 9.936 -6.377 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.575 12.979 -8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.905 13.013 -8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.012 9.987 -7.119 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.460 11.326 -8.131 1.00 0.00 H new ATOM 216 N ASP A 14 19.118 11.777 -9.070 1.00 0.00 N ATOM 217 CA ASP A 14 20.187 12.704 -8.716 1.00 0.00 C ATOM 218 C ASP A 14 19.666 13.811 -7.805 1.00 0.00 C ATOM 219 O ASP A 14 18.511 13.788 -7.381 1.00 0.00 O ATOM 220 CB ASP A 14 20.802 13.312 -9.977 1.00 0.00 C ATOM 221 CG ASP A 14 19.902 14.351 -10.617 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.798 13.982 -11.068 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.303 15.533 -10.669 1.00 0.00 O ATOM 0 H ASP A 14 18.658 11.983 -9.957 1.00 0.00 H new ATOM 0 HA ASP A 14 20.955 12.147 -8.179 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.759 13.769 -9.727 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.006 12.519 -10.697 1.00 0.00 H new ATOM 228 N GLY A 15 20.526 14.779 -7.507 1.00 0.00 N ATOM 229 CA GLY A 15 20.135 15.881 -6.646 1.00 0.00 C ATOM 230 C GLY A 15 19.046 16.738 -7.261 1.00 0.00 C ATOM 231 O GLY A 15 18.269 17.372 -6.547 1.00 0.00 O ATOM 0 H GLY A 15 21.487 14.821 -7.846 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.787 15.487 -5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.006 16.501 -6.436 1.00 0.00 H new ATOM 235 N SER A 16 18.991 16.759 -8.589 1.00 0.00 N ATOM 236 CA SER A 16 17.993 17.549 -9.300 1.00 0.00 C ATOM 237 C SER A 16 16.621 16.885 -9.227 1.00 0.00 C ATOM 238 O SER A 16 15.591 17.546 -9.356 1.00 0.00 O ATOM 239 CB SER A 16 18.405 17.735 -10.761 1.00 0.00 C ATOM 240 OG SER A 16 17.704 18.814 -11.356 1.00 0.00 O ATOM 0 H SER A 16 19.626 16.238 -9.194 1.00 0.00 H new ATOM 0 HA SER A 16 17.930 18.526 -8.821 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.478 17.918 -10.819 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.208 16.819 -11.317 1.00 0.00 H new ATOM 0 HG SER A 16 17.987 18.913 -12.289 1.00 0.00 H new ATOM 246 N GLY A 17 16.616 15.572 -9.018 1.00 0.00 N ATOM 247 CA GLY A 17 15.367 14.839 -8.931 1.00 0.00 C ATOM 248 C GLY A 17 15.049 14.083 -10.206 1.00 0.00 C ATOM 249 O GLY A 17 13.883 13.914 -10.561 1.00 0.00 O ATOM 0 H GLY A 17 17.455 15.003 -8.907 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.419 14.137 -8.099 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.556 15.534 -8.712 1.00 0.00 H new ATOM 253 N ASN A 18 16.089 13.627 -10.897 1.00 0.00 N ATOM 254 CA ASN A 18 15.914 12.886 -12.141 1.00 0.00 C ATOM 255 C ASN A 18 16.817 11.656 -12.173 1.00 0.00 C ATOM 256 O ASN A 18 17.846 11.610 -11.499 1.00 0.00 O ATOM 257 CB ASN A 18 16.217 13.786 -13.341 1.00 0.00 C ATOM 258 CG ASN A 18 14.985 14.515 -13.842 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.949 13.901 -14.100 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.093 15.831 -13.984 1.00 0.00 N ATOM 0 H ASN A 18 17.061 13.758 -10.617 1.00 0.00 H new ATOM 0 HA ASN A 18 14.877 12.555 -12.195 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.979 14.514 -13.062 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.633 13.183 -14.148 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.298 16.375 -14.319 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.971 16.298 -13.758 1.00 0.00 H new ATOM 267 N CYS A 19 16.424 10.661 -12.961 1.00 0.00 N ATOM 268 CA CYS A 19 17.196 9.431 -13.082 1.00 0.00 C ATOM 269 C CYS A 19 18.354 9.609 -14.059 1.00 0.00 C ATOM 270 O CYS A 19 18.178 10.135 -15.158 1.00 0.00 O ATOM 271 CB CYS A 19 16.296 8.283 -13.544 1.00 0.00 C ATOM 272 SG CYS A 19 14.850 7.995 -12.475 1.00 0.00 S ATOM 0 H CYS A 19 15.575 10.683 -13.526 1.00 0.00 H new ATOM 0 HA CYS A 19 17.606 9.191 -12.101 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.950 8.492 -14.556 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.887 7.369 -13.591 1.00 0.00 H new ATOM 277 N VAL A 20 19.539 9.167 -13.651 1.00 0.00 N ATOM 278 CA VAL A 20 20.727 9.276 -14.490 1.00 0.00 C ATOM 279 C VAL A 20 21.619 8.049 -14.341 1.00 0.00 C ATOM 280 O VAL A 20 21.720 7.470 -13.259 1.00 0.00 O ATOM 281 CB VAL A 20 21.543 10.536 -14.147 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.766 11.792 -14.513 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.918 10.542 -12.673 1.00 0.00 C ATOM 0 H VAL A 20 19.702 8.730 -12.744 1.00 0.00 H new ATOM 0 HA VAL A 20 20.381 9.347 -15.521 1.00 0.00 H new ATOM 0 HB VAL A 20 22.462 10.523 -14.733 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.359 12.672 -14.263 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.553 11.789 -15.582 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.829 11.815 -13.956 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.494 11.439 -12.448 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.012 10.531 -12.067 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.517 9.660 -12.446 1.00 0.00 H new ATOM 293 N TYR A 21 22.266 7.658 -15.434 1.00 0.00 N ATOM 294 CA TYR A 21 23.150 6.499 -15.425 1.00 0.00 C ATOM 295 C TYR A 21 24.185 6.611 -14.311 1.00 0.00 C ATOM 296 O TYR A 21 24.935 7.585 -14.240 1.00 0.00 O ATOM 297 CB TYR A 21 23.852 6.357 -16.777 1.00 0.00 C ATOM 298 CG TYR A 21 24.886 5.254 -16.809 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.505 3.919 -16.853 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.244 5.547 -16.796 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.446 2.908 -16.882 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.192 4.543 -16.826 1.00 0.00 C ATOM 303 CZ TYR A 21 26.788 3.225 -16.869 1.00 0.00 C ATOM 304 OH TYR A 21 27.729 2.221 -16.899 1.00 0.00 O ATOM 0 H TYR A 21 22.195 8.127 -16.337 1.00 0.00 H new ATOM 0 HA TYR A 21 22.543 5.612 -15.243 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.104 6.165 -17.547 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.333 7.302 -17.028 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.455 3.667 -16.865 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.564 6.578 -16.762 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.132 1.875 -16.915 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.244 4.789 -16.816 1.00 0.00 H new ATOM 0 HH TYR A 21 28.627 2.614 -16.886 1.00 0.00 H new ATOM 314 N ASP A 22 24.221 5.607 -13.442 1.00 0.00 N ATOM 315 CA ASP A 22 25.165 5.590 -12.331 1.00 0.00 C ATOM 316 C ASP A 22 26.595 5.426 -12.835 1.00 0.00 C ATOM 317 O ASP A 22 27.122 4.315 -12.889 1.00 0.00 O ATOM 318 CB ASP A 22 24.822 4.460 -11.359 1.00 0.00 C ATOM 319 CG ASP A 22 25.305 4.742 -9.950 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.934 5.799 -9.739 1.00 0.00 O ATOM 321 OD2 ASP A 22 25.056 3.903 -9.058 1.00 0.00 O ATOM 0 H ASP A 22 23.607 4.794 -13.486 1.00 0.00 H new ATOM 0 HA ASP A 22 25.090 6.544 -11.809 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.742 4.310 -11.347 1.00 0.00 H new ATOM 0 HB3 ASP A 22 25.269 3.531 -11.714 1.00 0.00 H new ATOM 326 N ALA A 23 27.218 6.540 -13.205 1.00 0.00 N ATOM 327 CA ALA A 23 28.587 6.520 -13.705 1.00 0.00 C ATOM 328 C ALA A 23 29.564 6.097 -12.613 1.00 0.00 C ATOM 329 O ALA A 23 30.703 5.725 -12.895 1.00 0.00 O ATOM 330 CB ALA A 23 28.968 7.886 -14.256 1.00 0.00 C ATOM 0 H ALA A 23 26.796 7.468 -13.168 1.00 0.00 H new ATOM 0 HA ALA A 23 28.643 5.787 -14.510 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.993 7.856 -14.626 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.295 8.150 -15.072 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.889 8.632 -13.465 1.00 0.00 H new ATOM 336 N TYR A 24 29.111 6.157 -11.365 1.00 0.00 N ATOM 337 CA TYR A 24 29.947 5.783 -10.230 1.00 0.00 C ATOM 338 C TYR A 24 29.871 4.282 -9.969 1.00 0.00 C ATOM 339 O TYR A 24 30.473 3.773 -9.024 1.00 0.00 O ATOM 340 CB TYR A 24 29.518 6.552 -8.979 1.00 0.00 C ATOM 341 CG TYR A 24 30.245 7.865 -8.797 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.758 9.037 -9.363 1.00 0.00 C ATOM 343 CD2 TYR A 24 31.419 7.934 -8.057 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.420 10.238 -9.199 1.00 0.00 C ATOM 345 CE2 TYR A 24 32.087 9.131 -7.886 1.00 0.00 C ATOM 346 CZ TYR A 24 31.584 10.280 -8.460 1.00 0.00 C ATOM 347 OH TYR A 24 32.245 11.476 -8.293 1.00 0.00 O ATOM 0 H TYR A 24 28.170 6.461 -11.114 1.00 0.00 H new ATOM 0 HA TYR A 24 30.979 6.040 -10.470 1.00 0.00 H new ATOM 0 HB2 TYR A 24 28.446 6.744 -9.030 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.689 5.927 -8.102 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.846 9.008 -9.941 1.00 0.00 H new ATOM 0 HD2 TYR A 24 31.816 7.036 -7.608 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.028 11.139 -9.647 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.998 9.167 -7.306 1.00 0.00 H new ATOM 0 HH TYR A 24 33.046 11.334 -7.746 1.00 0.00 H new ATOM 357 N GLY A 25 29.126 3.578 -10.816 1.00 0.00 N ATOM 358 CA GLY A 25 28.984 2.142 -10.661 1.00 0.00 C ATOM 359 C GLY A 25 27.539 1.717 -10.488 1.00 0.00 C ATOM 360 O GLY A 25 26.988 1.797 -9.389 1.00 0.00 O ATOM 0 H GLY A 25 28.619 3.976 -11.606 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.404 1.642 -11.534 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.562 1.814 -9.797 1.00 0.00 H new ATOM 364 N CYS A 26 26.922 1.265 -11.574 1.00 0.00 N ATOM 365 CA CYS A 26 25.532 0.828 -11.539 1.00 0.00 C ATOM 366 C CYS A 26 25.440 -0.673 -11.283 1.00 0.00 C ATOM 367 O CYS A 26 24.460 -1.318 -11.652 1.00 0.00 O ATOM 368 CB CYS A 26 24.833 1.176 -12.855 1.00 0.00 C ATOM 369 SG CYS A 26 25.299 0.102 -14.251 1.00 0.00 S ATOM 0 H CYS A 26 27.364 1.192 -12.491 1.00 0.00 H new ATOM 0 HA CYS A 26 25.034 1.349 -10.722 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.755 1.116 -12.708 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.062 2.210 -13.113 1.00 0.00 H new ATOM 374 N GLY A 27 26.470 -1.224 -10.647 1.00 0.00 N ATOM 375 CA GLY A 27 26.486 -2.645 -10.351 1.00 0.00 C ATOM 376 C GLY A 27 25.799 -2.972 -9.041 1.00 0.00 C ATOM 377 O GLY A 27 25.757 -4.130 -8.626 1.00 0.00 O ATOM 0 H GLY A 27 27.294 -0.711 -10.332 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.996 -3.187 -11.160 1.00 0.00 H new ATOM 0 HA3 GLY A 27 27.518 -2.993 -10.313 1.00 0.00 H new ATOM 381 N ALA A 28 25.260 -1.949 -8.385 1.00 0.00 N ATOM 382 CA ALA A 28 24.571 -2.134 -7.114 1.00 0.00 C ATOM 383 C ALA A 28 23.101 -2.476 -7.330 1.00 0.00 C ATOM 384 O ALA A 28 22.293 -2.404 -6.404 1.00 0.00 O ATOM 385 CB ALA A 28 24.704 -0.885 -6.255 1.00 0.00 C ATOM 0 H ALA A 28 25.287 -0.984 -8.713 1.00 0.00 H new ATOM 0 HA ALA A 28 25.038 -2.971 -6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 28 24.185 -1.037 -5.309 1.00 0.00 H new ATOM 0 HB2 ALA A 28 25.758 -0.686 -6.062 1.00 0.00 H new ATOM 0 HB3 ALA A 28 24.264 -0.035 -6.778 1.00 0.00 H new ATOM 391 N VAL A 29 22.760 -2.848 -8.560 1.00 0.00 N ATOM 392 CA VAL A 29 21.386 -3.202 -8.898 1.00 0.00 C ATOM 393 C VAL A 29 21.228 -4.710 -9.049 1.00 0.00 C ATOM 394 O VAL A 29 22.066 -5.375 -9.658 1.00 0.00 O ATOM 395 CB VAL A 29 20.935 -2.517 -10.202 1.00 0.00 C ATOM 396 CG1 VAL A 29 21.708 -3.068 -11.390 1.00 0.00 C ATOM 397 CG2 VAL A 29 19.437 -2.689 -10.403 1.00 0.00 C ATOM 0 H VAL A 29 23.416 -2.912 -9.339 1.00 0.00 H new ATOM 0 HA VAL A 29 20.759 -2.854 -8.077 1.00 0.00 H new ATOM 0 HB VAL A 29 21.148 -1.451 -10.125 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.376 -2.572 -12.302 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.773 -2.887 -11.246 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.530 -4.140 -11.474 1.00 0.00 H new ATOM 0 HG21 VAL A 29 19.135 -2.199 -11.329 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.197 -3.751 -10.460 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.904 -2.241 -9.565 1.00 0.00 H new TER 407 VAL A 29