USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ -108:sc= 0.112 (180deg=0) USER MOD Single : A 3 SER OG : rot -21:sc= 0.41 USER MOD Single : A 4 SER OG : rot 30:sc= 0.00964 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -120:sc= -0.416 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -43:sc= 0.366 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.153 3.382 -5.849 1.00 0.00 N ATOM 2 CA CYS A 1 -11.175 2.977 -4.807 1.00 0.00 C ATOM 3 C CYS A 1 -9.841 2.566 -5.436 1.00 0.00 C ATOM 4 O CYS A 1 -9.757 2.363 -6.652 1.00 0.00 O ATOM 5 CB CYS A 1 -11.746 1.823 -3.973 1.00 0.00 C ATOM 6 SG CYS A 1 -10.743 1.396 -2.512 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.288 4.413 -5.817 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.795 3.109 -6.786 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.062 2.908 -5.674 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.993 3.833 -4.157 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.751 2.088 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.839 0.941 -4.607 1.00 0.00 H new ATOM 13 N VAL A 2 -8.805 2.446 -4.597 1.00 0.00 N ATOM 14 CA VAL A 2 -7.468 2.065 -5.049 1.00 0.00 C ATOM 15 C VAL A 2 -7.214 0.592 -4.694 1.00 0.00 C ATOM 16 O VAL A 2 -6.452 0.270 -3.776 1.00 0.00 O ATOM 17 CB VAL A 2 -6.354 2.984 -4.444 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.023 2.789 -5.168 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.756 4.456 -4.492 1.00 0.00 C ATOM 0 H VAL A 2 -8.872 2.610 -3.592 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.424 2.195 -6.130 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.233 2.692 -3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.269 3.440 -4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.706 1.750 -5.073 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.143 3.037 -6.223 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.960 5.065 -4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.924 4.754 -5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.672 4.602 -3.919 1.00 0.00 H new ATOM 29 N SER A 3 -7.888 -0.291 -5.437 1.00 0.00 N ATOM 30 CA SER A 3 -7.781 -1.747 -5.249 1.00 0.00 C ATOM 31 C SER A 3 -6.400 -2.291 -5.643 1.00 0.00 C ATOM 32 O SER A 3 -5.888 -3.209 -4.996 1.00 0.00 O ATOM 33 CB SER A 3 -8.864 -2.461 -6.059 1.00 0.00 C ATOM 34 OG SER A 3 -10.158 -2.052 -5.652 1.00 0.00 O ATOM 0 H SER A 3 -8.524 -0.020 -6.187 1.00 0.00 H new ATOM 0 HA SER A 3 -7.919 -1.943 -4.186 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.729 -2.249 -7.120 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.764 -3.539 -5.935 1.00 0.00 H new ATOM 0 HG SER A 3 -10.112 -1.670 -4.751 1.00 0.00 H new ATOM 40 N SER A 4 -5.812 -1.723 -6.704 1.00 0.00 N ATOM 41 CA SER A 4 -4.494 -2.147 -7.184 1.00 0.00 C ATOM 42 C SER A 4 -3.583 -0.948 -7.432 1.00 0.00 C ATOM 43 O SER A 4 -3.997 0.038 -8.050 1.00 0.00 O ATOM 44 CB SER A 4 -4.632 -2.973 -8.468 1.00 0.00 C ATOM 45 OG SER A 4 -5.389 -2.283 -9.447 1.00 0.00 O ATOM 0 H SER A 4 -6.231 -0.967 -7.246 1.00 0.00 H new ATOM 0 HA SER A 4 -4.041 -2.765 -6.409 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.642 -3.200 -8.864 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.111 -3.925 -8.240 1.00 0.00 H new ATOM 0 HG SER A 4 -5.268 -1.317 -9.333 1.00 0.00 H new ATOM 51 N GLY A 5 -2.343 -1.048 -6.940 1.00 0.00 N ATOM 52 CA GLY A 5 -1.367 0.021 -7.108 1.00 0.00 C ATOM 53 C GLY A 5 -0.701 0.413 -5.802 1.00 0.00 C ATOM 54 O GLY A 5 -0.907 -0.238 -4.773 1.00 0.00 O ATOM 0 H GLY A 5 -1.998 -1.858 -6.425 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.605 -0.296 -7.819 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.860 0.894 -7.537 1.00 0.00 H new ATOM 58 N ILE A 6 0.103 1.483 -5.850 1.00 0.00 N ATOM 59 CA ILE A 6 0.811 1.981 -4.665 1.00 0.00 C ATOM 60 C ILE A 6 0.017 3.110 -4.008 1.00 0.00 C ATOM 61 O ILE A 6 -0.638 3.904 -4.689 1.00 0.00 O ATOM 62 CB ILE A 6 2.263 2.470 -5.010 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.124 1.328 -5.622 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.970 3.085 -3.786 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.267 0.070 -4.763 1.00 0.00 C ATOM 0 H ILE A 6 0.279 2.021 -6.699 1.00 0.00 H new ATOM 0 HA ILE A 6 0.901 1.150 -3.966 1.00 0.00 H new ATOM 0 HB ILE A 6 2.157 3.253 -5.761 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.689 1.044 -6.580 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.120 1.720 -5.828 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.971 3.410 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.398 3.941 -3.428 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.041 2.339 -2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.886 -0.659 -5.286 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.735 0.329 -3.813 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.282 -0.358 -4.577 1.00 0.00 H new ATOM 77 N VAL A 7 0.094 3.157 -2.679 1.00 0.00 N ATOM 78 CA VAL A 7 -0.596 4.177 -1.890 1.00 0.00 C ATOM 79 C VAL A 7 0.275 4.661 -0.734 1.00 0.00 C ATOM 80 O VAL A 7 1.012 3.877 -0.133 1.00 0.00 O ATOM 81 CB VAL A 7 -1.968 3.682 -1.334 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.997 3.603 -2.450 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.859 2.329 -0.619 1.00 0.00 C ATOM 0 H VAL A 7 0.633 2.494 -2.122 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.790 5.005 -2.572 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.292 4.413 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.948 3.256 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.130 4.590 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.652 2.906 -3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.841 2.031 -0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.489 1.578 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.169 2.416 0.220 1.00 0.00 H new ATOM 93 N ASP A 8 0.187 5.961 -0.441 1.00 0.00 N ATOM 94 CA ASP A 8 0.939 6.566 0.662 1.00 0.00 C ATOM 95 C ASP A 8 0.111 6.513 1.955 1.00 0.00 C ATOM 96 O ASP A 8 0.455 7.140 2.965 1.00 0.00 O ATOM 97 CB ASP A 8 1.310 8.017 0.320 1.00 0.00 C ATOM 98 CG ASP A 8 2.360 8.110 -0.772 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.979 8.167 -1.959 1.00 0.00 O ATOM 100 OD2 ASP A 8 3.564 8.126 -0.437 1.00 0.00 O ATOM 0 H ASP A 8 -0.400 6.618 -0.955 1.00 0.00 H new ATOM 0 HA ASP A 8 1.859 6.002 0.814 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.414 8.552 0.004 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.679 8.515 1.217 1.00 0.00 H new ATOM 105 N ALA A 9 -0.979 5.728 1.903 1.00 0.00 N ATOM 106 CA ALA A 9 -1.899 5.565 3.033 1.00 0.00 C ATOM 107 C ALA A 9 -2.385 4.107 3.149 1.00 0.00 C ATOM 108 O ALA A 9 -1.846 3.213 2.491 1.00 0.00 O ATOM 109 CB ALA A 9 -3.080 6.527 2.878 1.00 0.00 C ATOM 0 H ALA A 9 -1.243 5.191 1.077 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.368 5.804 3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.762 6.404 3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.713 7.553 2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.607 6.310 1.949 1.00 0.00 H new ATOM 115 N CYS A 10 -3.406 3.886 3.997 1.00 0.00 N ATOM 116 CA CYS A 10 -3.987 2.559 4.230 1.00 0.00 C ATOM 117 C CYS A 10 -5.485 2.682 4.507 1.00 0.00 C ATOM 118 O CYS A 10 -6.282 1.887 4.003 1.00 0.00 O ATOM 119 CB CYS A 10 -3.296 1.847 5.404 1.00 0.00 C ATOM 120 SG CYS A 10 -1.820 0.890 4.932 1.00 0.00 S ATOM 0 H CYS A 10 -3.850 4.627 4.539 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.833 1.962 3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.011 2.591 6.148 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.012 1.178 5.881 1.00 0.00 H new ATOM 125 N SER A 11 -5.853 3.697 5.310 1.00 0.00 N ATOM 126 CA SER A 11 -7.256 3.965 5.660 1.00 0.00 C ATOM 127 C SER A 11 -7.997 4.627 4.494 1.00 0.00 C ATOM 128 O SER A 11 -9.226 4.550 4.405 1.00 0.00 O ATOM 129 CB SER A 11 -7.331 4.858 6.900 1.00 0.00 C ATOM 130 OG SER A 11 -6.705 4.241 8.012 1.00 0.00 O ATOM 0 H SER A 11 -5.191 4.349 5.731 1.00 0.00 H new ATOM 0 HA SER A 11 -7.738 3.011 5.876 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.851 5.814 6.693 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.374 5.070 7.137 1.00 0.00 H new ATOM 0 HG SER A 11 -6.765 4.833 8.791 1.00 0.00 H new ATOM 136 N GLU A 12 -7.228 5.278 3.608 1.00 0.00 N ATOM 137 CA GLU A 12 -7.775 5.945 2.422 1.00 0.00 C ATOM 138 C GLU A 12 -7.848 4.971 1.243 1.00 0.00 C ATOM 139 O GLU A 12 -8.680 5.135 0.346 1.00 0.00 O ATOM 140 CB GLU A 12 -6.922 7.161 2.044 1.00 0.00 C ATOM 141 CG GLU A 12 -7.083 8.344 2.988 1.00 0.00 C ATOM 142 CD GLU A 12 -6.228 9.530 2.588 1.00 0.00 C ATOM 143 OE1 GLU A 12 -6.715 10.378 1.810 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.070 9.611 3.051 1.00 0.00 O ATOM 0 H GLU A 12 -6.215 5.355 3.695 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.783 6.285 2.660 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.873 6.865 2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.184 7.476 1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.130 8.647 3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.819 8.035 4.000 1.00 0.00 H new ATOM 151 N CYS A 13 -6.963 3.958 1.259 1.00 0.00 N ATOM 152 CA CYS A 13 -6.918 2.931 0.209 1.00 0.00 C ATOM 153 C CYS A 13 -7.937 1.816 0.498 1.00 0.00 C ATOM 154 O CYS A 13 -8.592 1.825 1.546 1.00 0.00 O ATOM 155 CB CYS A 13 -5.502 2.347 0.106 1.00 0.00 C ATOM 156 SG CYS A 13 -5.220 1.361 -1.402 1.00 0.00 S ATOM 0 H CYS A 13 -6.267 3.831 1.993 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.179 3.394 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.780 3.163 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.313 1.722 0.978 1.00 0.00 H new ATOM 161 N CYS A 14 -8.065 0.856 -0.437 1.00 0.00 N ATOM 162 CA CYS A 14 -9.002 -0.272 -0.295 1.00 0.00 C ATOM 163 C CYS A 14 -8.582 -1.252 0.814 1.00 0.00 C ATOM 164 O CYS A 14 -9.389 -2.074 1.257 1.00 0.00 O ATOM 165 CB CYS A 14 -9.123 -1.022 -1.623 1.00 0.00 C ATOM 166 SG CYS A 14 -10.630 -0.630 -2.573 1.00 0.00 S ATOM 0 H CYS A 14 -7.527 0.840 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.967 0.148 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.251 -0.794 -2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.101 -2.094 -1.425 1.00 0.00 H new ATOM 171 N GLU A 15 -7.319 -1.152 1.250 1.00 0.00 N ATOM 172 CA GLU A 15 -6.785 -2.014 2.305 1.00 0.00 C ATOM 173 C GLU A 15 -6.472 -1.191 3.574 1.00 0.00 C ATOM 174 O GLU A 15 -5.382 -0.618 3.687 1.00 0.00 O ATOM 175 CB GLU A 15 -5.528 -2.752 1.806 1.00 0.00 C ATOM 176 CG GLU A 15 -5.814 -3.856 0.791 1.00 0.00 C ATOM 177 CD GLU A 15 -6.328 -5.135 1.429 1.00 0.00 C ATOM 178 OE1 GLU A 15 -5.567 -6.124 1.471 1.00 0.00 O ATOM 179 OE2 GLU A 15 -7.490 -5.144 1.888 1.00 0.00 O ATOM 0 H GLU A 15 -6.647 -0.478 0.884 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.540 -2.757 2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.849 -2.027 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.011 -3.185 2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.548 -3.497 0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.902 -4.075 0.235 1.00 0.00 H new ATOM 186 N PRO A 16 -7.436 -1.091 4.547 1.00 0.00 N ATOM 187 CA PRO A 16 -7.235 -0.327 5.797 1.00 0.00 C ATOM 188 C PRO A 16 -6.348 -1.051 6.819 1.00 0.00 C ATOM 189 O PRO A 16 -5.525 -0.416 7.484 1.00 0.00 O ATOM 190 CB PRO A 16 -8.659 -0.155 6.362 1.00 0.00 C ATOM 191 CG PRO A 16 -9.591 -0.695 5.326 1.00 0.00 C ATOM 192 CD PRO A 16 -8.795 -1.671 4.511 1.00 0.00 C ATOM 0 HA PRO A 16 -6.719 0.612 5.597 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.771 -0.693 7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.872 0.894 6.567 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.447 -1.184 5.790 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.982 0.106 4.700 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.820 -2.672 4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.174 -1.752 3.492 1.00 0.00 H new ATOM 200 N ASP A 17 -6.523 -2.373 6.932 1.00 0.00 N ATOM 201 CA ASP A 17 -5.747 -3.185 7.876 1.00 0.00 C ATOM 202 C ASP A 17 -4.951 -4.279 7.162 1.00 0.00 C ATOM 203 O ASP A 17 -3.900 -4.703 7.652 1.00 0.00 O ATOM 204 CB ASP A 17 -6.672 -3.819 8.920 1.00 0.00 C ATOM 205 CG ASP A 17 -7.243 -2.799 9.890 1.00 0.00 C ATOM 206 OD1 ASP A 17 -6.606 -2.554 10.936 1.00 0.00 O ATOM 207 OD2 ASP A 17 -8.326 -2.249 9.603 1.00 0.00 O ATOM 0 H ASP A 17 -7.197 -2.904 6.380 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.040 -2.520 8.371 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.490 -4.330 8.413 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.120 -4.576 9.477 1.00 0.00 H new ATOM 212 N LYS A 18 -5.456 -4.727 6.006 1.00 0.00 N ATOM 213 CA LYS A 18 -4.803 -5.778 5.216 1.00 0.00 C ATOM 214 C LYS A 18 -3.791 -5.192 4.213 1.00 0.00 C ATOM 215 O LYS A 18 -3.451 -5.831 3.208 1.00 0.00 O ATOM 216 CB LYS A 18 -5.863 -6.617 4.486 1.00 0.00 C ATOM 217 CG LYS A 18 -6.631 -7.565 5.397 1.00 0.00 C ATOM 218 CD LYS A 18 -7.652 -8.380 4.619 1.00 0.00 C ATOM 219 CE LYS A 18 -8.413 -9.332 5.527 1.00 0.00 C ATOM 220 NZ LYS A 18 -9.412 -10.139 4.774 1.00 0.00 N ATOM 0 H LYS A 18 -6.321 -4.375 5.595 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.247 -6.418 5.900 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.569 -5.947 3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.377 -7.196 3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.933 -8.236 5.897 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.137 -6.994 6.175 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.354 -7.709 4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.147 -8.947 3.837 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.709 -9.999 6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.919 -8.763 6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.909 -10.775 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.099 -9.504 4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.926 -10.702 4.047 1.00 0.00 H new ATOM 234 N CYS A 19 -3.292 -3.982 4.509 1.00 0.00 N ATOM 235 CA CYS A 19 -2.317 -3.304 3.649 1.00 0.00 C ATOM 236 C CYS A 19 -0.888 -3.637 4.072 1.00 0.00 C ATOM 237 O CYS A 19 -0.571 -3.637 5.265 1.00 0.00 O ATOM 238 CB CYS A 19 -2.533 -1.787 3.683 1.00 0.00 C ATOM 239 SG CYS A 19 -2.340 -1.033 5.332 1.00 0.00 S ATOM 0 H CYS A 19 -3.551 -3.453 5.342 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.467 -3.660 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.828 -1.317 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.534 -1.567 3.311 1.00 0.00 H new ATOM 244 N ILE A 20 -0.035 -3.919 3.081 1.00 0.00 N ATOM 245 CA ILE A 20 1.375 -4.256 3.327 1.00 0.00 C ATOM 246 C ILE A 20 2.237 -2.991 3.239 1.00 0.00 C ATOM 247 O ILE A 20 1.877 -2.033 2.548 1.00 0.00 O ATOM 248 CB ILE A 20 1.918 -5.332 2.328 1.00 0.00 C ATOM 249 CG1 ILE A 20 0.866 -6.412 2.025 1.00 0.00 C ATOM 250 CG2 ILE A 20 3.179 -5.998 2.875 1.00 0.00 C ATOM 251 CD1 ILE A 20 0.035 -6.128 0.790 1.00 0.00 C ATOM 0 H ILE A 20 -0.297 -3.921 2.095 1.00 0.00 H new ATOM 0 HA ILE A 20 1.433 -4.682 4.329 1.00 0.00 H new ATOM 0 HB ILE A 20 2.156 -4.809 1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.369 -7.371 1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.202 -6.510 2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.536 -6.741 2.162 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.951 -5.244 3.030 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.951 -6.485 3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.684 -6.934 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.497 -5.186 0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.688 -6.060 -0.080 1.00 0.00 H new ATOM 263 N ILE A 21 3.376 -3.006 3.940 1.00 0.00 N ATOM 264 CA ILE A 21 4.294 -1.863 3.962 1.00 0.00 C ATOM 265 C ILE A 21 5.409 -2.050 2.918 1.00 0.00 C ATOM 266 O ILE A 21 6.452 -2.644 3.206 1.00 0.00 O ATOM 267 CB ILE A 21 4.916 -1.625 5.383 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.860 -1.755 6.493 1.00 0.00 C ATOM 269 CG2 ILE A 21 5.572 -0.247 5.472 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.762 -3.146 7.086 1.00 0.00 C ATOM 0 H ILE A 21 3.684 -3.800 4.501 1.00 0.00 H new ATOM 0 HA ILE A 21 3.710 -0.978 3.711 1.00 0.00 H new ATOM 0 HB ILE A 21 5.673 -2.395 5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.094 -1.047 7.288 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.887 -1.473 6.091 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.995 -0.109 6.467 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.365 -0.173 4.728 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.825 0.524 5.285 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.996 -3.158 7.862 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.497 -3.857 6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.722 -3.425 7.520 1.00 0.00 H new ATOM 282 N MET A 22 5.148 -1.528 1.699 1.00 0.00 N ATOM 283 CA MET A 22 6.069 -1.567 0.525 1.00 0.00 C ATOM 284 C MET A 22 6.706 -2.948 0.261 1.00 0.00 C ATOM 285 O MET A 22 7.216 -3.597 1.177 1.00 0.00 O ATOM 286 CB MET A 22 7.161 -0.465 0.619 1.00 0.00 C ATOM 287 CG MET A 22 8.139 -0.577 1.793 1.00 0.00 C ATOM 288 SD MET A 22 9.453 -1.778 1.500 1.00 0.00 S ATOM 289 CE MET A 22 10.373 -1.653 3.032 1.00 0.00 C ATOM 0 H MET A 22 4.269 -1.054 1.492 1.00 0.00 H new ATOM 0 HA MET A 22 5.434 -1.364 -0.337 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.736 -0.473 -0.307 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.665 0.504 0.678 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.583 0.400 1.984 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.590 -0.859 2.691 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.220 -2.338 3.004 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.735 -0.632 3.157 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.724 -1.912 3.868 1.00 0.00 H new ATOM 299 N LEU A 23 6.683 -3.375 -1.007 1.00 0.00 N ATOM 300 CA LEU A 23 7.267 -4.659 -1.398 1.00 0.00 C ATOM 301 C LEU A 23 8.145 -4.528 -2.664 1.00 0.00 C ATOM 302 O LEU A 23 9.333 -4.858 -2.597 1.00 0.00 O ATOM 303 CB LEU A 23 6.169 -5.741 -1.578 1.00 0.00 C ATOM 304 CG LEU A 23 6.387 -6.746 -2.726 1.00 0.00 C ATOM 305 CD1 LEU A 23 7.138 -7.974 -2.230 1.00 0.00 C ATOM 306 CD2 LEU A 23 5.057 -7.144 -3.347 1.00 0.00 C ATOM 0 H LEU A 23 6.267 -2.850 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 23 7.921 -4.980 -0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.082 -6.299 -0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.215 -5.238 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 23 6.993 -6.264 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.282 -8.671 -3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.109 -7.673 -1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.562 -8.459 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.231 -7.854 -4.156 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.425 -7.606 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.561 -6.258 -3.743 1.00 0.00 H new ATOM 318 N PRO A 24 7.607 -4.050 -3.840 1.00 0.00 N ATOM 319 CA PRO A 24 8.403 -3.949 -5.066 1.00 0.00 C ATOM 320 C PRO A 24 9.192 -2.633 -5.175 1.00 0.00 C ATOM 321 O PRO A 24 9.575 -2.206 -6.271 1.00 0.00 O ATOM 322 CB PRO A 24 7.345 -4.053 -6.185 1.00 0.00 C ATOM 323 CG PRO A 24 5.998 -3.995 -5.517 1.00 0.00 C ATOM 324 CD PRO A 24 6.232 -3.573 -4.093 1.00 0.00 C ATOM 0 HA PRO A 24 9.171 -4.721 -5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.457 -3.238 -6.900 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.461 -4.983 -6.741 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.345 -3.287 -6.027 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.506 -4.967 -5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.148 -2.493 -3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.513 -4.028 -3.412 1.00 0.00 H new ATOM 332 N THR A 25 9.444 -2.021 -4.018 1.00 0.00 N ATOM 333 CA THR A 25 10.167 -0.746 -3.936 1.00 0.00 C ATOM 334 C THR A 25 10.994 -0.660 -2.655 1.00 0.00 C ATOM 335 O THR A 25 10.556 -1.118 -1.597 1.00 0.00 O ATOM 336 CB THR A 25 9.202 0.462 -3.987 1.00 0.00 C ATOM 337 OG1 THR A 25 8.088 0.241 -3.113 1.00 0.00 O ATOM 338 CG2 THR A 25 8.703 0.711 -5.405 1.00 0.00 C ATOM 0 H THR A 25 9.155 -2.391 -3.113 1.00 0.00 H new ATOM 0 HA THR A 25 10.830 -0.710 -4.801 1.00 0.00 H new ATOM 0 HB THR A 25 9.752 1.344 -3.658 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.257 0.257 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.027 1.566 -5.408 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.551 0.917 -6.058 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.174 -0.171 -5.765 1.00 0.00 H new ATOM 346 N TRP A 26 12.194 -0.068 -2.766 1.00 0.00 N ATOM 347 CA TRP A 26 13.116 0.093 -1.620 1.00 0.00 C ATOM 348 C TRP A 26 12.630 1.156 -0.600 1.00 0.00 C ATOM 349 O TRP A 26 12.618 0.863 0.598 1.00 0.00 O ATOM 350 CB TRP A 26 14.545 0.436 -2.099 1.00 0.00 C ATOM 351 CG TRP A 26 14.860 -0.081 -3.477 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.388 0.420 -4.654 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.701 -1.193 -3.823 1.00 0.00 C ATOM 354 NE1 TRP A 26 14.848 -0.319 -5.701 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.670 -1.308 -5.226 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.474 -2.103 -3.090 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.378 -2.295 -5.909 1.00 0.00 C ATOM 358 CZ3 TRP A 26 17.177 -3.079 -3.771 1.00 0.00 C ATOM 359 CH2 TRP A 26 17.125 -3.168 -5.167 1.00 0.00 C ATOM 0 H TRP A 26 12.554 0.311 -3.642 1.00 0.00 H new ATOM 0 HA TRP A 26 13.130 -0.868 -1.106 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.672 1.518 -2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.265 0.023 -1.392 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.741 1.280 -4.743 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.618 -0.162 -6.682 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.520 -2.043 -2.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 16.338 -2.368 -6.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.777 -3.785 -3.216 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.686 -3.942 -5.669 1.00 0.00 H new ATOM 370 N PRO A 27 12.220 2.406 -1.028 1.00 0.00 N ATOM 371 CA PRO A 27 11.749 3.450 -0.086 1.00 0.00 C ATOM 372 C PRO A 27 10.364 3.125 0.517 1.00 0.00 C ATOM 373 O PRO A 27 9.692 2.213 0.028 1.00 0.00 O ATOM 374 CB PRO A 27 11.670 4.721 -0.955 1.00 0.00 C ATOM 375 CG PRO A 27 12.385 4.391 -2.219 1.00 0.00 C ATOM 376 CD PRO A 27 12.188 2.921 -2.416 1.00 0.00 C ATOM 0 HA PRO A 27 12.416 3.545 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.634 4.997 -1.152 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.135 5.569 -0.452 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.981 4.957 -3.058 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.444 4.639 -2.147 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.241 2.701 -2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.976 2.484 -3.029 1.00 0.00 H new ATOM 384 N PRO A 28 9.902 3.860 1.588 1.00 0.00 N ATOM 385 CA PRO A 28 8.586 3.606 2.225 1.00 0.00 C ATOM 386 C PRO A 28 7.401 3.749 1.260 1.00 0.00 C ATOM 387 O PRO A 28 7.175 4.818 0.682 1.00 0.00 O ATOM 388 CB PRO A 28 8.503 4.665 3.334 1.00 0.00 C ATOM 389 CG PRO A 28 9.909 5.069 3.596 1.00 0.00 C ATOM 390 CD PRO A 28 10.614 4.971 2.275 1.00 0.00 C ATOM 0 HA PRO A 28 8.521 2.580 2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.901 5.517 3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.037 4.259 4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.957 6.084 3.991 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.372 4.416 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.545 5.902 1.712 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.674 4.752 2.400 1.00 0.00 H new ATOM 398 N ARG A 29 6.663 2.642 1.088 1.00 0.00 N ATOM 399 CA ARG A 29 5.490 2.591 0.205 1.00 0.00 C ATOM 400 C ARG A 29 4.443 1.596 0.745 1.00 0.00 C ATOM 401 O ARG A 29 4.540 1.155 1.895 1.00 0.00 O ATOM 402 CB ARG A 29 5.913 2.238 -1.236 1.00 0.00 C ATOM 403 CG ARG A 29 6.268 3.458 -2.071 1.00 0.00 C ATOM 404 CD ARG A 29 6.800 3.067 -3.440 1.00 0.00 C ATOM 405 NE ARG A 29 6.985 4.237 -4.309 1.00 0.00 N ATOM 406 CZ ARG A 29 8.130 4.559 -4.930 1.00 0.00 C ATOM 407 NH1 ARG A 29 9.224 3.812 -4.795 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.177 5.644 -5.693 1.00 0.00 N ATOM 0 H ARG A 29 6.863 1.758 1.557 1.00 0.00 H new ATOM 0 HA ARG A 29 5.027 3.578 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.771 1.567 -1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.103 1.695 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.386 4.087 -2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.016 4.053 -1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.750 2.546 -3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.109 2.369 -3.913 1.00 0.00 H new ATOM 0 HE ARG A 29 6.183 4.851 -4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.202 2.976 -4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.084 4.075 -5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.347 6.226 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.043 5.896 -6.169 1.00 0.00 H new ATOM 422 N TYR A 30 3.440 1.256 -0.089 1.00 0.00 N ATOM 423 CA TYR A 30 2.350 0.337 0.291 1.00 0.00 C ATOM 424 C TYR A 30 1.772 -0.351 -0.945 1.00 0.00 C ATOM 425 O TYR A 30 1.858 0.183 -2.056 1.00 0.00 O ATOM 426 CB TYR A 30 1.214 1.085 1.014 1.00 0.00 C ATOM 427 CG TYR A 30 1.576 1.610 2.387 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.973 2.929 2.561 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.511 0.790 3.507 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.297 3.418 3.813 1.00 0.00 C ATOM 431 CE2 TYR A 30 1.834 1.271 4.761 1.00 0.00 C ATOM 432 CZ TYR A 30 2.226 2.584 4.909 1.00 0.00 C ATOM 433 OH TYR A 30 2.548 3.067 6.157 1.00 0.00 O ATOM 0 H TYR A 30 3.363 1.610 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 30 2.776 -0.406 0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.895 1.922 0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.359 0.415 1.110 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.030 3.584 1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.203 -0.239 3.395 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.604 4.447 3.932 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.780 0.621 5.622 1.00 0.00 H new ATOM 0 HH TYR A 30 2.445 2.353 6.821 1.00 0.00 H new ATOM 443 N VAL A 31 1.176 -1.533 -0.740 1.00 0.00 N ATOM 444 CA VAL A 31 0.563 -2.299 -1.832 1.00 0.00 C ATOM 445 C VAL A 31 -0.857 -2.720 -1.439 1.00 0.00 C ATOM 446 O VAL A 31 -1.049 -3.429 -0.446 1.00 0.00 O ATOM 447 CB VAL A 31 1.392 -3.565 -2.221 1.00 0.00 C ATOM 448 CG1 VAL A 31 0.905 -4.167 -3.538 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.881 -3.253 -2.321 1.00 0.00 C ATOM 0 H VAL A 31 1.106 -1.980 0.174 1.00 0.00 H new ATOM 0 HA VAL A 31 0.538 -1.645 -2.704 1.00 0.00 H new ATOM 0 HB VAL A 31 1.243 -4.294 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.503 -5.046 -3.779 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.142 -4.456 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.006 -3.430 -4.334 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.425 -4.158 -2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.042 -2.490 -3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.242 -2.888 -1.359 1.00 0.00 H new ATOM 459 N CYS A 32 -1.837 -2.272 -2.229 1.00 0.00 N ATOM 460 CA CYS A 32 -3.242 -2.599 -1.990 1.00 0.00 C ATOM 461 C CYS A 32 -3.702 -3.709 -2.930 1.00 0.00 C ATOM 462 O CYS A 32 -3.446 -3.653 -4.136 1.00 0.00 O ATOM 463 CB CYS A 32 -4.120 -1.359 -2.174 1.00 0.00 C ATOM 464 SG CYS A 32 -4.049 -0.178 -0.786 1.00 0.00 S ATOM 0 H CYS A 32 -1.680 -1.679 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.340 -2.949 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.818 -0.847 -3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.153 -1.677 -2.313 1.00 0.00 H new ATOM 469 N SER A 33 -4.376 -4.717 -2.364 1.00 0.00 N ATOM 470 CA SER A 33 -4.878 -5.857 -3.140 1.00 0.00 C ATOM 471 C SER A 33 -6.352 -6.138 -2.834 1.00 0.00 C ATOM 472 O SER A 33 -6.893 -7.186 -3.201 1.00 0.00 O ATOM 473 CB SER A 33 -4.027 -7.093 -2.848 1.00 0.00 C ATOM 474 OG SER A 33 -4.281 -8.128 -3.785 1.00 0.00 O ATOM 0 H SER A 33 -4.587 -4.766 -1.367 1.00 0.00 H new ATOM 0 HA SER A 33 -4.805 -5.609 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.971 -6.825 -2.877 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.237 -7.452 -1.841 1.00 0.00 H new ATOM 0 HG SER A 33 -5.246 -8.201 -3.938 1.00 0.00 H new ATOM 480 N VAL A 34 -6.984 -5.159 -2.176 1.00 0.00 N ATOM 481 CA VAL A 34 -8.411 -5.190 -1.762 1.00 0.00 C ATOM 482 C VAL A 34 -8.817 -6.526 -1.082 1.00 0.00 C ATOM 483 O VAL A 34 -8.945 -6.532 0.161 1.00 0.00 O ATOM 484 CB VAL A 34 -9.382 -4.789 -2.942 1.00 0.00 C ATOM 485 CG1 VAL A 34 -9.415 -5.807 -4.086 1.00 0.00 C ATOM 486 CG2 VAL A 34 -10.796 -4.515 -2.431 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.995 -7.538 -1.792 1.00 0.00 O ATOM 0 H VAL A 34 -6.513 -4.296 -1.905 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.521 -4.425 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.969 -3.870 -3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.103 -5.464 -4.859 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.416 -5.911 -4.510 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.750 -6.772 -3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.439 -4.242 -3.268 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -11.189 -5.410 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.771 -3.697 -1.711 1.00 0.00 H new