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+ -114:sc= 0.0316 (180deg=0) USER MOD Single : A 3 SER OG : rot 36:sc= 0.0443 USER MOD Single : A 4 SER OG : rot 37:sc= 0.0686 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 10:sc= 0.975 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0469 USER MOD Single : A 33 SER OG : rot -43:sc= 0.337 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.664 4.094 -5.419 1.00 0.00 N ATOM 2 CA CYS A 1 -11.028 2.900 -4.804 1.00 0.00 C ATOM 3 C CYS A 1 -9.610 2.705 -5.334 1.00 0.00 C ATOM 4 O CYS A 1 -9.310 3.073 -6.474 1.00 0.00 O ATOM 5 CB CYS A 1 -11.865 1.650 -5.091 1.00 0.00 C ATOM 6 SG CYS A 1 -11.252 0.133 -4.284 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.826 4.816 -4.688 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.039 4.480 -6.155 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.573 3.823 -5.845 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.976 3.060 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.890 1.831 -4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.896 1.487 -6.168 1.00 0.00 H new ATOM 13 N VAL A 2 -8.750 2.125 -4.493 1.00 0.00 N ATOM 14 CA VAL A 2 -7.355 1.865 -4.854 1.00 0.00 C ATOM 15 C VAL A 2 -7.036 0.384 -4.598 1.00 0.00 C ATOM 16 O VAL A 2 -6.465 0.018 -3.565 1.00 0.00 O ATOM 17 CB VAL A 2 -6.357 2.788 -4.077 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.950 2.705 -4.668 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.826 4.241 -4.074 1.00 0.00 C ATOM 0 H VAL A 2 -8.999 1.825 -3.550 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.230 2.094 -5.912 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.329 2.429 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.281 3.357 -4.107 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.590 1.678 -4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.974 3.021 -5.711 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.110 4.853 -3.526 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.901 4.601 -5.100 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.802 4.307 -3.594 1.00 0.00 H new ATOM 29 N SER A 3 -7.436 -0.459 -5.554 1.00 0.00 N ATOM 30 CA SER A 3 -7.222 -1.910 -5.469 1.00 0.00 C ATOM 31 C SER A 3 -5.815 -2.318 -5.923 1.00 0.00 C ATOM 32 O SER A 3 -5.246 -3.274 -5.389 1.00 0.00 O ATOM 33 CB SER A 3 -8.267 -2.645 -6.310 1.00 0.00 C ATOM 34 OG SER A 3 -9.579 -2.362 -5.856 1.00 0.00 O ATOM 0 H SER A 3 -7.914 -0.160 -6.404 1.00 0.00 H new ATOM 0 HA SER A 3 -7.325 -2.190 -4.421 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.169 -2.351 -7.355 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.086 -3.719 -6.263 1.00 0.00 H new ATOM 0 HG SER A 3 -9.627 -1.431 -5.554 1.00 0.00 H new ATOM 40 N SER A 4 -5.269 -1.592 -6.906 1.00 0.00 N ATOM 41 CA SER A 4 -3.933 -1.878 -7.434 1.00 0.00 C ATOM 42 C SER A 4 -3.088 -0.608 -7.522 1.00 0.00 C ATOM 43 O SER A 4 -3.512 0.388 -8.118 1.00 0.00 O ATOM 44 CB SER A 4 -4.033 -2.541 -8.812 1.00 0.00 C ATOM 45 OG SER A 4 -4.823 -1.766 -9.699 1.00 0.00 O ATOM 0 H SER A 4 -5.734 -0.801 -7.351 1.00 0.00 H new ATOM 0 HA SER A 4 -3.442 -2.565 -6.744 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.034 -2.671 -9.229 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.467 -3.536 -8.709 1.00 0.00 H new ATOM 0 HG SER A 4 -4.664 -0.814 -9.532 1.00 0.00 H new ATOM 51 N GLY A 5 -1.895 -0.659 -6.919 1.00 0.00 N ATOM 52 CA GLY A 5 -0.987 0.479 -6.934 1.00 0.00 C ATOM 53 C GLY A 5 -0.421 0.803 -5.563 1.00 0.00 C ATOM 54 O GLY A 5 -0.556 0.010 -4.626 1.00 0.00 O ATOM 0 H GLY A 5 -1.543 -1.475 -6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.166 0.273 -7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.513 1.352 -7.319 1.00 0.00 H new ATOM 58 N ILE A 6 0.214 1.976 -5.456 1.00 0.00 N ATOM 59 CA ILE A 6 0.813 2.437 -4.198 1.00 0.00 C ATOM 60 C ILE A 6 -0.167 3.342 -3.447 1.00 0.00 C ATOM 61 O ILE A 6 -1.031 3.978 -4.057 1.00 0.00 O ATOM 62 CB ILE A 6 2.171 3.186 -4.451 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.212 2.260 -5.142 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.753 3.793 -3.161 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.508 0.941 -4.429 1.00 0.00 C ATOM 0 H ILE A 6 0.327 2.628 -6.232 1.00 0.00 H new ATOM 0 HA ILE A 6 1.027 1.561 -3.585 1.00 0.00 H new ATOM 0 HB ILE A 6 1.948 4.012 -5.126 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.859 2.036 -6.148 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.146 2.811 -5.248 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.691 4.300 -3.388 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.045 4.510 -2.745 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.935 3.000 -2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.246 0.377 -4.999 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.898 1.146 -3.432 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.591 0.358 -4.347 1.00 0.00 H new ATOM 77 N VAL A 7 -0.014 3.388 -2.119 1.00 0.00 N ATOM 78 CA VAL A 7 -0.878 4.208 -1.271 1.00 0.00 C ATOM 79 C VAL A 7 -0.082 4.872 -0.150 1.00 0.00 C ATOM 80 O VAL A 7 0.829 4.268 0.416 1.00 0.00 O ATOM 81 CB VAL A 7 -2.068 3.403 -0.662 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.115 3.112 -1.726 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.616 2.098 0.005 1.00 0.00 C ATOM 0 H VAL A 7 0.700 2.866 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.296 4.976 -1.922 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.506 4.028 0.116 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.937 2.550 -1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.493 4.051 -2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.666 2.526 -2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.483 1.578 0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.125 1.463 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.918 2.324 0.811 1.00 0.00 H new ATOM 93 N ASP A 8 -0.433 6.122 0.148 1.00 0.00 N ATOM 94 CA ASP A 8 0.215 6.880 1.220 1.00 0.00 C ATOM 95 C ASP A 8 -0.581 6.724 2.522 1.00 0.00 C ATOM 96 O ASP A 8 -0.294 7.378 3.531 1.00 0.00 O ATOM 97 CB ASP A 8 0.327 8.362 0.833 1.00 0.00 C ATOM 98 CG ASP A 8 1.336 8.601 -0.275 1.00 0.00 C ATOM 99 OD1 ASP A 8 0.938 8.561 -1.458 1.00 0.00 O ATOM 100 OD2 ASP A 8 2.522 8.830 0.040 1.00 0.00 O ATOM 0 H ASP A 8 -1.167 6.635 -0.341 1.00 0.00 H new ATOM 0 HA ASP A 8 1.221 6.489 1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.650 8.725 0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.612 8.942 1.710 1.00 0.00 H new ATOM 105 N ALA A 9 -1.578 5.823 2.476 1.00 0.00 N ATOM 106 CA ALA A 9 -2.459 5.548 3.615 1.00 0.00 C ATOM 107 C ALA A 9 -2.876 4.063 3.650 1.00 0.00 C ATOM 108 O ALA A 9 -2.190 3.208 3.083 1.00 0.00 O ATOM 109 CB ALA A 9 -3.684 6.467 3.555 1.00 0.00 C ATOM 0 H ALA A 9 -1.792 5.268 1.648 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.914 5.752 4.537 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.336 6.260 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.361 7.507 3.592 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.228 6.289 2.627 1.00 0.00 H new ATOM 115 N CYS A 10 -4.007 3.776 4.323 1.00 0.00 N ATOM 116 CA CYS A 10 -4.549 2.417 4.467 1.00 0.00 C ATOM 117 C CYS A 10 -6.052 2.486 4.721 1.00 0.00 C ATOM 118 O CYS A 10 -6.810 1.631 4.255 1.00 0.00 O ATOM 119 CB CYS A 10 -3.865 1.655 5.612 1.00 0.00 C ATOM 120 SG CYS A 10 -2.597 0.467 5.061 1.00 0.00 S ATOM 0 H CYS A 10 -4.572 4.489 4.785 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.354 1.878 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.404 2.374 6.289 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.624 1.121 6.183 1.00 0.00 H new ATOM 125 N SER A 11 -6.468 3.523 5.471 1.00 0.00 N ATOM 126 CA SER A 11 -7.881 3.758 5.790 1.00 0.00 C ATOM 127 C SER A 11 -8.610 4.381 4.594 1.00 0.00 C ATOM 128 O SER A 11 -9.833 4.274 4.476 1.00 0.00 O ATOM 129 CB SER A 11 -8.006 4.667 7.017 1.00 0.00 C ATOM 130 OG SER A 11 -7.268 5.867 6.846 1.00 0.00 O ATOM 0 H SER A 11 -5.835 4.216 5.869 1.00 0.00 H new ATOM 0 HA SER A 11 -8.345 2.798 6.015 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.055 4.904 7.191 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.648 4.140 7.901 1.00 0.00 H new ATOM 0 HG SER A 11 -7.367 6.428 7.643 1.00 0.00 H new ATOM 136 N GLU A 12 -7.831 5.034 3.714 1.00 0.00 N ATOM 137 CA GLU A 12 -8.359 5.660 2.498 1.00 0.00 C ATOM 138 C GLU A 12 -8.454 4.631 1.368 1.00 0.00 C ATOM 139 O GLU A 12 -9.291 4.758 0.471 1.00 0.00 O ATOM 140 CB GLU A 12 -7.475 6.835 2.062 1.00 0.00 C ATOM 141 CG GLU A 12 -7.581 8.055 2.964 1.00 0.00 C ATOM 142 CD GLU A 12 -6.695 9.198 2.507 1.00 0.00 C ATOM 143 OE1 GLU A 12 -7.168 10.032 1.707 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.528 9.257 2.950 1.00 0.00 O ATOM 0 H GLU A 12 -6.823 5.140 3.828 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.357 6.040 2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.437 6.505 2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.745 7.122 1.046 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.617 8.392 2.992 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.309 7.774 3.982 1.00 0.00 H new ATOM 151 N CYS A 13 -7.578 3.609 1.431 1.00 0.00 N ATOM 152 CA CYS A 13 -7.559 2.520 0.443 1.00 0.00 C ATOM 153 C CYS A 13 -8.688 1.516 0.733 1.00 0.00 C ATOM 154 O CYS A 13 -9.278 1.542 1.819 1.00 0.00 O ATOM 155 CB CYS A 13 -6.196 1.808 0.464 1.00 0.00 C ATOM 156 SG CYS A 13 -6.027 0.477 -0.776 1.00 0.00 S ATOM 0 H CYS A 13 -6.872 3.518 2.161 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.717 2.945 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.411 2.546 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.034 1.387 1.456 1.00 0.00 H new ATOM 161 N CYS A 14 -8.980 0.637 -0.237 1.00 0.00 N ATOM 162 CA CYS A 14 -10.037 -0.375 -0.090 1.00 0.00 C ATOM 163 C CYS A 14 -9.555 -1.603 0.712 1.00 0.00 C ATOM 164 O CYS A 14 -10.145 -2.689 0.630 1.00 0.00 O ATOM 165 CB CYS A 14 -10.549 -0.792 -1.475 1.00 0.00 C ATOM 166 SG CYS A 14 -11.545 0.488 -2.307 1.00 0.00 S ATOM 0 H CYS A 14 -8.497 0.607 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.855 0.070 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.697 -1.044 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.149 -1.697 -1.373 1.00 0.00 H new ATOM 171 N GLU A 15 -8.494 -1.404 1.503 1.00 0.00 N ATOM 172 CA GLU A 15 -7.916 -2.458 2.336 1.00 0.00 C ATOM 173 C GLU A 15 -7.758 -1.967 3.791 1.00 0.00 C ATOM 174 O GLU A 15 -6.796 -1.251 4.098 1.00 0.00 O ATOM 175 CB GLU A 15 -6.561 -2.903 1.770 1.00 0.00 C ATOM 176 CG GLU A 15 -6.663 -3.780 0.531 1.00 0.00 C ATOM 177 CD GLU A 15 -5.365 -4.501 0.213 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.347 -3.819 -0.029 1.00 0.00 O ATOM 179 OE2 GLU A 15 -5.369 -5.750 0.201 1.00 0.00 O ATOM 0 H GLU A 15 -8.014 -0.507 1.582 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.591 -3.314 2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.972 -2.018 1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.017 -3.446 2.543 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.455 -4.514 0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.950 -3.165 -0.322 1.00 0.00 H new ATOM 186 N PRO A 16 -8.708 -2.317 4.718 1.00 0.00 N ATOM 187 CA PRO A 16 -8.635 -1.894 6.135 1.00 0.00 C ATOM 188 C PRO A 16 -7.518 -2.596 6.920 1.00 0.00 C ATOM 189 O PRO A 16 -6.843 -1.966 7.740 1.00 0.00 O ATOM 190 CB PRO A 16 -10.010 -2.280 6.714 1.00 0.00 C ATOM 191 CG PRO A 16 -10.865 -2.629 5.542 1.00 0.00 C ATOM 192 CD PRO A 16 -9.931 -3.116 4.474 1.00 0.00 C ATOM 0 HA PRO A 16 -8.406 -0.831 6.210 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.922 -3.124 7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.441 -1.454 7.280 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.591 -3.398 5.805 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.430 -1.762 5.200 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.739 -4.185 4.561 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.334 -2.945 3.476 1.00 0.00 H new ATOM 200 N ASP A 17 -7.334 -3.897 6.659 1.00 0.00 N ATOM 201 CA ASP A 17 -6.304 -4.697 7.334 1.00 0.00 C ATOM 202 C ASP A 17 -5.511 -5.554 6.337 1.00 0.00 C ATOM 203 O ASP A 17 -4.548 -6.228 6.719 1.00 0.00 O ATOM 204 CB ASP A 17 -6.942 -5.595 8.402 1.00 0.00 C ATOM 205 CG ASP A 17 -7.461 -4.809 9.593 1.00 0.00 C ATOM 206 OD1 ASP A 17 -6.687 -4.608 10.553 1.00 0.00 O ATOM 207 OD2 ASP A 17 -8.639 -4.397 9.565 1.00 0.00 O ATOM 0 H ASP A 17 -7.889 -4.420 5.981 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.610 -4.005 7.811 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.763 -6.156 7.956 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.207 -6.324 8.745 1.00 0.00 H new ATOM 212 N LYS A 18 -5.917 -5.512 5.061 1.00 0.00 N ATOM 213 CA LYS A 18 -5.261 -6.285 3.999 1.00 0.00 C ATOM 214 C LYS A 18 -4.120 -5.498 3.331 1.00 0.00 C ATOM 215 O LYS A 18 -3.454 -6.013 2.426 1.00 0.00 O ATOM 216 CB LYS A 18 -6.293 -6.713 2.947 1.00 0.00 C ATOM 217 CG LYS A 18 -7.218 -7.831 3.408 1.00 0.00 C ATOM 218 CD LYS A 18 -8.215 -8.212 2.324 1.00 0.00 C ATOM 219 CE LYS A 18 -9.144 -9.330 2.779 1.00 0.00 C ATOM 220 NZ LYS A 18 -10.153 -8.857 3.768 1.00 0.00 N ATOM 0 H LYS A 18 -6.702 -4.947 4.738 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.821 -7.169 4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.895 -5.848 2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.768 -7.037 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.626 -8.704 3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.755 -7.515 4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.805 -7.338 2.049 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.677 -8.527 1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.656 -9.750 1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.554 -10.133 3.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.763 -9.651 4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.667 -8.480 4.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.735 -8.109 3.340 1.00 0.00 H new ATOM 234 N CYS A 19 -3.892 -4.258 3.793 1.00 0.00 N ATOM 235 CA CYS A 19 -2.833 -3.403 3.248 1.00 0.00 C ATOM 236 C CYS A 19 -1.523 -3.597 4.006 1.00 0.00 C ATOM 237 O CYS A 19 -1.519 -3.662 5.239 1.00 0.00 O ATOM 238 CB CYS A 19 -3.248 -1.928 3.306 1.00 0.00 C ATOM 239 SG CYS A 19 -3.588 -1.305 4.987 1.00 0.00 S ATOM 0 H CYS A 19 -4.430 -3.827 4.545 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.679 -3.692 2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.458 -1.323 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.139 -1.790 2.693 1.00 0.00 H new ATOM 244 N ILE A 20 -0.419 -3.688 3.258 1.00 0.00 N ATOM 245 CA ILE A 20 0.908 -3.867 3.854 1.00 0.00 C ATOM 246 C ILE A 20 1.648 -2.529 3.940 1.00 0.00 C ATOM 247 O ILE A 20 1.334 -1.592 3.201 1.00 0.00 O ATOM 248 CB ILE A 20 1.780 -4.923 3.099 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.867 -4.652 1.585 1.00 0.00 C ATOM 250 CG2 ILE A 20 1.245 -6.327 3.349 1.00 0.00 C ATOM 251 CD1 ILE A 20 3.099 -3.867 1.181 1.00 0.00 C ATOM 0 H ILE A 20 -0.418 -3.641 2.239 1.00 0.00 H new ATOM 0 HA ILE A 20 0.745 -4.254 4.860 1.00 0.00 H new ATOM 0 HB ILE A 20 2.791 -4.839 3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.861 -5.603 1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.978 -4.105 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.862 -7.051 2.817 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.272 -6.542 4.417 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.217 -6.394 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.095 -3.713 0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.096 -2.901 1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.993 -4.422 1.465 1.00 0.00 H new ATOM 263 N ILE A 21 2.634 -2.461 4.839 1.00 0.00 N ATOM 264 CA ILE A 21 3.428 -1.241 5.049 1.00 0.00 C ATOM 265 C ILE A 21 4.589 -1.174 4.045 1.00 0.00 C ATOM 266 O ILE A 21 4.956 -2.186 3.440 1.00 0.00 O ATOM 267 CB ILE A 21 3.984 -1.150 6.514 1.00 0.00 C ATOM 268 CG1 ILE A 21 2.955 -1.648 7.543 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.392 0.281 6.869 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.131 -3.103 7.926 1.00 0.00 C ATOM 0 H ILE A 21 2.905 -3.241 5.438 1.00 0.00 H new ATOM 0 HA ILE A 21 2.763 -0.392 4.889 1.00 0.00 H new ATOM 0 HB ILE A 21 4.863 -1.793 6.552 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.026 -1.034 8.441 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.953 -1.507 7.139 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.772 0.308 7.890 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.169 0.619 6.183 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.526 0.937 6.787 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.370 -3.382 8.655 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.030 -3.728 7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.120 -3.248 8.361 1.00 0.00 H new ATOM 282 N MET A 22 5.141 0.044 3.877 1.00 0.00 N ATOM 283 CA MET A 22 6.270 0.325 2.966 1.00 0.00 C ATOM 284 C MET A 22 7.367 -0.744 3.061 1.00 0.00 C ATOM 285 O MET A 22 8.071 -0.841 4.074 1.00 0.00 O ATOM 286 CB MET A 22 6.879 1.700 3.287 1.00 0.00 C ATOM 287 CG MET A 22 5.910 2.868 3.159 1.00 0.00 C ATOM 288 SD MET A 22 6.726 4.477 3.250 1.00 0.00 S ATOM 289 CE MET A 22 6.950 4.662 5.019 1.00 0.00 C ATOM 0 H MET A 22 4.812 0.871 4.376 1.00 0.00 H new ATOM 0 HA MET A 22 5.873 0.316 1.951 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.272 1.680 4.304 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.725 1.872 2.622 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.379 2.790 2.210 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.163 2.801 3.950 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.443 5.612 5.226 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.978 4.642 5.513 1.00 0.00 H new ATOM 0 HE3 MET A 22 7.565 3.844 5.395 1.00 0.00 H new ATOM 299 N LEU A 23 7.487 -1.557 2.003 1.00 0.00 N ATOM 300 CA LEU A 23 8.476 -2.636 1.964 1.00 0.00 C ATOM 301 C LEU A 23 8.967 -2.940 0.529 1.00 0.00 C ATOM 302 O LEU A 23 10.179 -2.903 0.299 1.00 0.00 O ATOM 303 CB LEU A 23 7.899 -3.906 2.643 1.00 0.00 C ATOM 304 CG LEU A 23 8.415 -5.266 2.126 1.00 0.00 C ATOM 305 CD1 LEU A 23 9.722 -5.648 2.810 1.00 0.00 C ATOM 306 CD2 LEU A 23 7.366 -6.347 2.336 1.00 0.00 C ATOM 0 H LEU A 23 6.911 -1.486 1.164 1.00 0.00 H new ATOM 0 HA LEU A 23 9.352 -2.302 2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.110 -3.846 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.815 -3.889 2.531 1.00 0.00 H new ATOM 0 HG LEU A 23 8.608 -5.173 1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.065 -6.610 2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.475 -4.887 2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.562 -5.721 3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.746 -7.299 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.141 -6.434 3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.458 -6.083 1.794 1.00 0.00 H new ATOM 318 N PRO A 24 8.065 -3.246 -0.472 1.00 0.00 N ATOM 319 CA PRO A 24 8.504 -3.582 -1.846 1.00 0.00 C ATOM 320 C PRO A 24 9.284 -2.449 -2.529 1.00 0.00 C ATOM 321 O PRO A 24 9.399 -1.352 -1.977 1.00 0.00 O ATOM 322 CB PRO A 24 7.190 -3.866 -2.590 1.00 0.00 C ATOM 323 CG PRO A 24 6.210 -4.183 -1.521 1.00 0.00 C ATOM 324 CD PRO A 24 6.583 -3.292 -0.378 1.00 0.00 C ATOM 0 HA PRO A 24 9.198 -4.423 -1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.872 -3.003 -3.175 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.301 -4.699 -3.285 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.189 -3.993 -1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.263 -5.234 -1.236 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.140 -2.301 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.250 -3.698 0.577 1.00 0.00 H new ATOM 332 N THR A 25 9.833 -2.740 -3.731 1.00 0.00 N ATOM 333 CA THR A 25 10.636 -1.779 -4.536 1.00 0.00 C ATOM 334 C THR A 25 11.825 -1.203 -3.742 1.00 0.00 C ATOM 335 O THR A 25 11.995 -1.510 -2.558 1.00 0.00 O ATOM 336 CB THR A 25 9.780 -0.616 -5.125 1.00 0.00 C ATOM 337 OG1 THR A 25 9.084 0.084 -4.087 1.00 0.00 O ATOM 338 CG2 THR A 25 8.780 -1.133 -6.153 1.00 0.00 C ATOM 0 H THR A 25 9.733 -3.652 -4.176 1.00 0.00 H new ATOM 0 HA THR A 25 11.026 -2.362 -5.370 1.00 0.00 H new ATOM 0 HB THR A 25 10.465 0.073 -5.619 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.413 -0.215 -3.214 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.198 -0.299 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.315 -1.618 -6.969 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.111 -1.852 -5.680 1.00 0.00 H new ATOM 346 N TRP A 26 12.653 -0.373 -4.404 1.00 0.00 N ATOM 347 CA TRP A 26 13.831 0.245 -3.760 1.00 0.00 C ATOM 348 C TRP A 26 13.438 1.254 -2.650 1.00 0.00 C ATOM 349 O TRP A 26 14.002 1.174 -1.554 1.00 0.00 O ATOM 350 CB TRP A 26 14.778 0.909 -4.794 1.00 0.00 C ATOM 351 CG TRP A 26 14.153 1.223 -6.131 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.676 0.323 -7.042 1.00 0.00 C ATOM 353 CD2 TRP A 26 13.953 2.521 -6.711 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.164 0.976 -8.128 1.00 0.00 N ATOM 355 CE2 TRP A 26 13.331 2.326 -7.958 1.00 0.00 C ATOM 356 CE3 TRP A 26 14.232 3.827 -6.294 1.00 0.00 C ATOM 357 CZ2 TRP A 26 12.983 3.386 -8.791 1.00 0.00 C ATOM 358 CZ3 TRP A 26 13.889 4.879 -7.123 1.00 0.00 C ATOM 359 CH2 TRP A 26 13.270 4.653 -8.359 1.00 0.00 C ATOM 0 H TRP A 26 12.530 -0.114 -5.383 1.00 0.00 H new ATOM 0 HA TRP A 26 14.374 -0.571 -3.283 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.165 1.834 -4.366 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.631 0.251 -4.956 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.700 -0.750 -6.921 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.728 0.530 -8.935 1.00 0.00 H new ATOM 0 HE3 TRP A 26 14.707 4.010 -5.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.504 3.215 -9.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 14.102 5.891 -6.813 1.00 0.00 H new ATOM 0 HH2 TRP A 26 13.014 5.496 -8.984 1.00 0.00 H new ATOM 370 N PRO A 27 12.483 2.215 -2.886 1.00 0.00 N ATOM 371 CA PRO A 27 12.067 3.178 -1.854 1.00 0.00 C ATOM 372 C PRO A 27 10.918 2.635 -0.976 1.00 0.00 C ATOM 373 O PRO A 27 10.279 1.651 -1.360 1.00 0.00 O ATOM 374 CB PRO A 27 11.585 4.392 -2.669 1.00 0.00 C ATOM 375 CG PRO A 27 11.595 3.977 -4.114 1.00 0.00 C ATOM 376 CD PRO A 27 11.755 2.481 -4.141 1.00 0.00 C ATOM 0 HA PRO A 27 12.877 3.405 -1.161 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.584 4.692 -2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.239 5.249 -2.509 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.670 4.275 -4.607 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.412 4.462 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.792 1.970 -4.168 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.317 2.149 -5.014 1.00 0.00 H new ATOM 384 N PRO A 28 10.625 3.254 0.215 1.00 0.00 N ATOM 385 CA PRO A 28 9.533 2.797 1.095 1.00 0.00 C ATOM 386 C PRO A 28 8.154 3.238 0.583 1.00 0.00 C ATOM 387 O PRO A 28 7.861 4.438 0.515 1.00 0.00 O ATOM 388 CB PRO A 28 9.846 3.460 2.453 1.00 0.00 C ATOM 389 CG PRO A 28 11.156 4.166 2.286 1.00 0.00 C ATOM 390 CD PRO A 28 11.318 4.416 0.815 1.00 0.00 C ATOM 0 HA PRO A 28 9.485 1.709 1.148 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.060 4.161 2.733 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.905 2.714 3.245 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.166 5.103 2.843 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.976 3.559 2.669 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.865 5.360 0.511 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.367 4.458 0.523 1.00 0.00 H new ATOM 398 N ARG A 29 7.320 2.253 0.208 1.00 0.00 N ATOM 399 CA ARG A 29 5.972 2.523 -0.316 1.00 0.00 C ATOM 400 C ARG A 29 4.988 1.396 0.024 1.00 0.00 C ATOM 401 O ARG A 29 5.337 0.214 -0.052 1.00 0.00 O ATOM 402 CB ARG A 29 6.020 2.710 -1.841 1.00 0.00 C ATOM 403 CG ARG A 29 6.559 4.066 -2.277 1.00 0.00 C ATOM 404 CD ARG A 29 6.809 4.115 -3.776 1.00 0.00 C ATOM 405 NE ARG A 29 7.385 5.397 -4.195 1.00 0.00 N ATOM 406 CZ ARG A 29 7.670 5.729 -5.463 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.440 4.881 -6.465 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.189 6.919 -5.728 1.00 0.00 N ATOM 0 H ARG A 29 7.557 1.262 0.258 1.00 0.00 H new ATOM 0 HA ARG A 29 5.620 3.438 0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.641 1.926 -2.274 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.016 2.581 -2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.849 4.846 -2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.487 4.277 -1.746 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.482 3.306 -4.058 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.871 3.948 -4.306 1.00 0.00 H new ATOM 0 HE ARG A 29 7.583 6.086 -3.470 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.041 3.962 -6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.663 5.151 -7.423 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.370 7.577 -4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.408 7.177 -6.690 1.00 0.00 H new ATOM 422 N TYR A 30 3.755 1.785 0.399 1.00 0.00 N ATOM 423 CA TYR A 30 2.668 0.841 0.719 1.00 0.00 C ATOM 424 C TYR A 30 2.093 0.256 -0.581 1.00 0.00 C ATOM 425 O TYR A 30 2.205 0.886 -1.638 1.00 0.00 O ATOM 426 CB TYR A 30 1.530 1.558 1.461 1.00 0.00 C ATOM 427 CG TYR A 30 1.850 2.010 2.870 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.548 3.187 3.106 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.430 1.266 3.965 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.821 3.608 4.395 1.00 0.00 C ATOM 431 CE2 TYR A 30 1.701 1.678 5.255 1.00 0.00 C ATOM 432 CZ TYR A 30 2.397 2.850 5.465 1.00 0.00 C ATOM 433 OH TYR A 30 2.667 3.265 6.749 1.00 0.00 O ATOM 0 H TYR A 30 3.484 2.764 0.489 1.00 0.00 H new ATOM 0 HA TYR A 30 3.079 0.052 1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.233 2.430 0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.669 0.891 1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.883 3.783 2.270 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.882 0.349 3.805 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.364 4.527 4.562 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.370 1.086 6.095 1.00 0.00 H new ATOM 0 HH TYR A 30 2.298 2.618 7.386 1.00 0.00 H new ATOM 443 N VAL A 31 1.480 -0.933 -0.511 1.00 0.00 N ATOM 444 CA VAL A 31 0.894 -1.562 -1.708 1.00 0.00 C ATOM 445 C VAL A 31 -0.491 -2.142 -1.395 1.00 0.00 C ATOM 446 O VAL A 31 -0.651 -2.921 -0.452 1.00 0.00 O ATOM 447 CB VAL A 31 1.805 -2.680 -2.318 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.287 -3.147 -3.678 1.00 0.00 C ATOM 449 CG2 VAL A 31 3.252 -2.213 -2.464 1.00 0.00 C ATOM 0 H VAL A 31 1.376 -1.474 0.347 1.00 0.00 H new ATOM 0 HA VAL A 31 0.803 -0.771 -2.453 1.00 0.00 H new ATOM 0 HB VAL A 31 1.774 -3.517 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.944 -3.923 -4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.279 -3.547 -3.566 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.267 -2.304 -4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.852 -3.017 -2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.289 -1.344 -3.121 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.648 -1.945 -1.485 1.00 0.00 H new ATOM 459 N CYS A 32 -1.478 -1.742 -2.206 1.00 0.00 N ATOM 460 CA CYS A 32 -2.856 -2.216 -2.068 1.00 0.00 C ATOM 461 C CYS A 32 -3.143 -3.294 -3.111 1.00 0.00 C ATOM 462 O CYS A 32 -2.860 -3.103 -4.298 1.00 0.00 O ATOM 463 CB CYS A 32 -3.845 -1.056 -2.227 1.00 0.00 C ATOM 464 SG CYS A 32 -4.060 -0.031 -0.731 1.00 0.00 S ATOM 0 H CYS A 32 -1.342 -1.083 -2.973 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.978 -2.640 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.508 -0.418 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.815 -1.460 -2.517 1.00 0.00 H new ATOM 469 N SER A 33 -3.698 -4.427 -2.661 1.00 0.00 N ATOM 470 CA SER A 33 -4.013 -5.552 -3.553 1.00 0.00 C ATOM 471 C SER A 33 -5.444 -6.059 -3.350 1.00 0.00 C ATOM 472 O SER A 33 -5.802 -7.153 -3.800 1.00 0.00 O ATOM 473 CB SER A 33 -3.012 -6.683 -3.319 1.00 0.00 C ATOM 474 OG SER A 33 -3.067 -7.645 -4.359 1.00 0.00 O ATOM 0 H SER A 33 -3.939 -4.589 -1.683 1.00 0.00 H new ATOM 0 HA SER A 33 -3.938 -5.200 -4.582 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.005 -6.272 -3.254 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.222 -7.165 -2.364 1.00 0.00 H new ATOM 0 HG SER A 33 -4.003 -7.836 -4.578 1.00 0.00 H new ATOM 480 N VAL A 34 -6.248 -5.224 -2.685 1.00 0.00 N ATOM 481 CA VAL A 34 -7.675 -5.490 -2.362 1.00 0.00 C ATOM 482 C VAL A 34 -7.906 -6.898 -1.751 1.00 0.00 C ATOM 483 O VAL A 34 -7.868 -7.899 -2.498 1.00 0.00 O ATOM 484 CB VAL A 34 -8.630 -5.195 -3.586 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.463 -6.174 -4.751 1.00 0.00 C ATOM 486 CG2 VAL A 34 -10.092 -5.131 -3.146 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.123 -6.972 -0.522 1.00 0.00 O ATOM 0 H VAL A 34 -5.928 -4.318 -2.343 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.945 -4.781 -1.579 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.327 -4.218 -3.962 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.152 -5.907 -5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.439 -6.127 -5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.679 -7.186 -4.409 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.724 -4.927 -4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.381 -6.084 -2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.216 -4.336 -2.410 1.00 0.00 H new