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+ -125:sc= 1.23 (180deg=-0.254) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 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 90:sc= -2.01! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.039 1.278 -4.322 1.00 0.00 N ATOM 2 CA CYS A 1 -11.395 2.616 -4.336 1.00 0.00 C ATOM 3 C CYS A 1 -9.976 2.528 -4.914 1.00 0.00 C ATOM 4 O CYS A 1 -9.713 3.066 -5.994 1.00 0.00 O ATOM 5 CB CYS A 1 -11.389 3.214 -2.919 1.00 0.00 C ATOM 6 SG CYS A 1 -10.549 2.188 -1.664 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.945 1.323 -4.831 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.415 0.588 -4.787 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.209 0.985 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.971 3.279 -4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -10.906 4.191 -2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.419 3.379 -2.604 1.00 0.00 H new ATOM 13 N VAL A 2 -9.069 1.851 -4.191 1.00 0.00 N ATOM 14 CA VAL A 2 -7.684 1.667 -4.632 1.00 0.00 C ATOM 15 C VAL A 2 -7.303 0.194 -4.442 1.00 0.00 C ATOM 16 O VAL A 2 -6.727 -0.194 -3.418 1.00 0.00 O ATOM 17 CB VAL A 2 -6.675 2.597 -3.877 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.303 2.581 -4.550 1.00 0.00 C ATOM 19 CG2 VAL A 2 -7.185 4.033 -3.788 1.00 0.00 C ATOM 0 H VAL A 2 -9.277 1.420 -3.290 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.623 1.947 -5.684 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.581 2.203 -2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.623 3.235 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.909 1.565 -4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.398 2.931 -5.578 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.456 4.646 -3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.330 4.430 -4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.133 4.050 -3.251 1.00 0.00 H new ATOM 29 N SER A 3 -7.661 -0.618 -5.439 1.00 0.00 N ATOM 30 CA SER A 3 -7.393 -2.060 -5.423 1.00 0.00 C ATOM 31 C SER A 3 -5.963 -2.397 -5.862 1.00 0.00 C ATOM 32 O SER A 3 -5.351 -3.320 -5.317 1.00 0.00 O ATOM 33 CB SER A 3 -8.393 -2.785 -6.327 1.00 0.00 C ATOM 34 OG SER A 3 -9.714 -2.666 -5.827 1.00 0.00 O ATOM 0 H SER A 3 -8.143 -0.297 -6.278 1.00 0.00 H new ATOM 0 HA SER A 3 -7.505 -2.396 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.344 -2.371 -7.334 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.123 -3.838 -6.402 1.00 0.00 H new ATOM 0 HG SER A 3 -10.333 -3.136 -6.424 1.00 0.00 H new ATOM 40 N SER A 4 -5.442 -1.649 -6.844 1.00 0.00 N ATOM 41 CA SER A 4 -4.090 -1.878 -7.361 1.00 0.00 C ATOM 42 C SER A 4 -3.325 -0.569 -7.527 1.00 0.00 C ATOM 43 O SER A 4 -3.854 0.403 -8.075 1.00 0.00 O ATOM 44 CB SER A 4 -4.151 -2.613 -8.704 1.00 0.00 C ATOM 45 OG SER A 4 -4.790 -3.871 -8.568 1.00 0.00 O ATOM 0 H SER A 4 -5.938 -0.880 -7.295 1.00 0.00 H new ATOM 0 HA SER A 4 -3.560 -2.493 -6.634 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.689 -2.005 -9.431 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.142 -2.754 -9.091 1.00 0.00 H new ATOM 0 HG SER A 4 -4.818 -4.320 -9.439 1.00 0.00 H new ATOM 51 N GLY A 5 -2.075 -0.562 -7.047 1.00 0.00 N ATOM 52 CA GLY A 5 -1.225 0.618 -7.148 1.00 0.00 C ATOM 53 C GLY A 5 -0.594 1.003 -5.823 1.00 0.00 C ATOM 54 O GLY A 5 -0.819 0.339 -4.805 1.00 0.00 O ATOM 0 H GLY A 5 -1.636 -1.360 -6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.438 0.432 -7.879 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.816 1.455 -7.521 1.00 0.00 H new ATOM 58 N ILE A 6 0.201 2.082 -5.842 1.00 0.00 N ATOM 59 CA ILE A 6 0.876 2.582 -4.637 1.00 0.00 C ATOM 60 C ILE A 6 -0.023 3.579 -3.905 1.00 0.00 C ATOM 61 O ILE A 6 -0.800 4.307 -4.530 1.00 0.00 O ATOM 62 CB ILE A 6 2.260 3.246 -4.971 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.232 2.239 -5.650 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.914 3.879 -3.727 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.540 0.970 -4.854 1.00 0.00 C ATOM 0 H ILE A 6 0.393 2.627 -6.683 1.00 0.00 H new ATOM 0 HA ILE A 6 1.070 1.726 -3.991 1.00 0.00 H new ATOM 0 HB ILE A 6 2.055 4.048 -5.680 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.810 1.948 -6.612 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.171 2.753 -5.856 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.868 4.326 -4.005 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.257 4.649 -3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.080 3.110 -2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.226 0.342 -5.422 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.998 1.240 -3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.616 0.423 -4.670 1.00 0.00 H new ATOM 77 N VAL A 7 0.103 3.593 -2.579 1.00 0.00 N ATOM 78 CA VAL A 7 -0.684 4.491 -1.737 1.00 0.00 C ATOM 79 C VAL A 7 0.172 5.130 -0.647 1.00 0.00 C ATOM 80 O VAL A 7 1.038 4.478 -0.063 1.00 0.00 O ATOM 81 CB VAL A 7 -1.909 3.784 -1.086 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.992 3.536 -2.124 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.530 2.470 -0.391 1.00 0.00 C ATOM 0 H VAL A 7 0.745 2.990 -2.064 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.058 5.269 -2.402 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.291 4.456 -0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.841 3.041 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.315 4.487 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.597 2.902 -2.917 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.421 2.019 0.046 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.096 1.785 -1.120 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.803 2.671 0.396 1.00 0.00 H new ATOM 93 N ASP A 8 -0.082 6.412 -0.395 1.00 0.00 N ATOM 94 CA ASP A 8 0.626 7.161 0.644 1.00 0.00 C ATOM 95 C ASP A 8 -0.222 7.181 1.922 1.00 0.00 C ATOM 96 O ASP A 8 0.046 7.943 2.860 1.00 0.00 O ATOM 97 CB ASP A 8 0.922 8.589 0.165 1.00 0.00 C ATOM 98 CG ASP A 8 1.975 8.633 -0.927 1.00 0.00 C ATOM 99 OD1 ASP A 8 3.173 8.744 -0.592 1.00 0.00 O ATOM 100 OD2 ASP A 8 1.601 8.557 -2.116 1.00 0.00 O ATOM 0 H ASP A 8 -0.779 6.959 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 8 1.578 6.674 0.857 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.002 9.042 -0.204 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.256 9.190 1.011 1.00 0.00 H new ATOM 105 N ALA A 9 -1.237 6.303 1.942 1.00 0.00 N ATOM 106 CA ALA A 9 -2.171 6.191 3.066 1.00 0.00 C ATOM 107 C ALA A 9 -2.474 4.718 3.399 1.00 0.00 C ATOM 108 O ALA A 9 -1.695 3.825 3.051 1.00 0.00 O ATOM 109 CB ALA A 9 -3.451 6.964 2.741 1.00 0.00 C ATOM 0 H ALA A 9 -1.430 5.653 1.180 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.711 6.627 3.953 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.147 6.882 3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.209 8.013 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.909 6.548 1.844 1.00 0.00 H new ATOM 115 N CYS A 10 -3.615 4.479 4.079 1.00 0.00 N ATOM 116 CA CYS A 10 -4.053 3.137 4.493 1.00 0.00 C ATOM 117 C CYS A 10 -5.557 3.141 4.755 1.00 0.00 C ATOM 118 O CYS A 10 -6.257 2.185 4.413 1.00 0.00 O ATOM 119 CB CYS A 10 -3.311 2.667 5.754 1.00 0.00 C ATOM 120 SG CYS A 10 -1.754 1.784 5.415 1.00 0.00 S ATOM 0 H CYS A 10 -4.260 5.219 4.356 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.820 2.444 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.096 3.533 6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.969 2.014 6.328 1.00 0.00 H new ATOM 125 N SER A 11 -6.040 4.236 5.369 1.00 0.00 N ATOM 126 CA SER A 11 -7.464 4.412 5.675 1.00 0.00 C ATOM 127 C SER A 11 -8.237 4.872 4.433 1.00 0.00 C ATOM 128 O SER A 11 -9.466 4.778 4.386 1.00 0.00 O ATOM 129 CB SER A 11 -7.642 5.424 6.810 1.00 0.00 C ATOM 130 OG SER A 11 -6.982 6.645 6.521 1.00 0.00 O ATOM 0 H SER A 11 -5.455 5.018 5.664 1.00 0.00 H new ATOM 0 HA SER A 11 -7.865 3.449 5.992 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.704 5.611 6.970 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.249 5.007 7.737 1.00 0.00 H new ATOM 0 HG SER A 11 -7.115 7.272 7.262 1.00 0.00 H new ATOM 136 N GLU A 12 -7.489 5.369 3.434 1.00 0.00 N ATOM 137 CA GLU A 12 -8.066 5.830 2.166 1.00 0.00 C ATOM 138 C GLU A 12 -8.203 4.664 1.184 1.00 0.00 C ATOM 139 O GLU A 12 -9.100 4.665 0.336 1.00 0.00 O ATOM 140 CB GLU A 12 -7.203 6.936 1.547 1.00 0.00 C ATOM 141 CG GLU A 12 -7.285 8.266 2.281 1.00 0.00 C ATOM 142 CD GLU A 12 -6.422 9.338 1.643 1.00 0.00 C ATOM 143 OE1 GLU A 12 -6.927 10.056 0.756 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.241 9.458 2.032 1.00 0.00 O ATOM 0 H GLU A 12 -6.474 5.461 3.484 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.056 6.235 2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.164 6.606 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.508 7.084 0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.321 8.603 2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.976 8.125 3.317 1.00 0.00 H new ATOM 151 N CYS A 13 -7.301 3.672 1.311 1.00 0.00 N ATOM 152 CA CYS A 13 -7.324 2.475 0.456 1.00 0.00 C ATOM 153 C CYS A 13 -8.389 1.484 0.947 1.00 0.00 C ATOM 154 O CYS A 13 -8.821 1.547 2.102 1.00 0.00 O ATOM 155 CB CYS A 13 -5.944 1.799 0.430 1.00 0.00 C ATOM 156 SG CYS A 13 -5.869 0.295 -0.609 1.00 0.00 S ATOM 0 H CYS A 13 -6.548 3.678 1.999 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.576 2.786 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.207 2.515 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.660 1.538 1.449 1.00 0.00 H new ATOM 161 N CYS A 14 -8.799 0.575 0.055 1.00 0.00 N ATOM 162 CA CYS A 14 -9.819 -0.431 0.366 1.00 0.00 C ATOM 163 C CYS A 14 -9.202 -1.699 0.990 1.00 0.00 C ATOM 164 O CYS A 14 -9.767 -2.796 0.895 1.00 0.00 O ATOM 165 CB CYS A 14 -10.604 -0.766 -0.909 1.00 0.00 C ATOM 166 SG CYS A 14 -11.742 0.556 -1.451 1.00 0.00 S ATOM 0 H CYS A 14 -8.436 0.516 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.500 -0.018 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.898 -0.976 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.177 -1.678 -0.741 1.00 0.00 H new ATOM 171 N GLU A 15 -8.049 -1.524 1.649 1.00 0.00 N ATOM 172 CA GLU A 15 -7.340 -2.625 2.303 1.00 0.00 C ATOM 173 C GLU A 15 -7.328 -2.440 3.835 1.00 0.00 C ATOM 174 O GLU A 15 -6.429 -1.781 4.373 1.00 0.00 O ATOM 175 CB GLU A 15 -5.909 -2.729 1.756 1.00 0.00 C ATOM 176 CG GLU A 15 -5.777 -3.655 0.556 1.00 0.00 C ATOM 177 CD GLU A 15 -5.613 -5.112 0.952 1.00 0.00 C ATOM 178 OE1 GLU A 15 -6.622 -5.741 1.334 1.00 0.00 O ATOM 179 OE2 GLU A 15 -4.476 -5.623 0.878 1.00 0.00 O ATOM 0 H GLU A 15 -7.586 -0.620 1.742 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.866 -3.554 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.564 -1.734 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.251 -3.082 2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.660 -3.552 -0.075 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.919 -3.347 -0.042 1.00 0.00 H new ATOM 186 N PRO A 16 -8.343 -2.995 4.571 1.00 0.00 N ATOM 187 CA PRO A 16 -8.416 -2.885 6.041 1.00 0.00 C ATOM 188 C PRO A 16 -7.451 -3.836 6.755 1.00 0.00 C ATOM 189 O PRO A 16 -7.415 -5.034 6.461 1.00 0.00 O ATOM 190 CB PRO A 16 -9.873 -3.261 6.374 1.00 0.00 C ATOM 191 CG PRO A 16 -10.574 -3.426 5.062 1.00 0.00 C ATOM 192 CD PRO A 16 -9.511 -3.738 4.050 1.00 0.00 C ATOM 0 HA PRO A 16 -8.133 -1.886 6.374 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.914 -4.182 6.955 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.348 -2.484 6.974 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.309 -4.229 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.112 -2.517 4.792 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.315 -4.808 3.985 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.791 -3.404 3.051 1.00 0.00 H new ATOM 200 N ASP A 17 -6.662 -3.279 7.698 1.00 0.00 N ATOM 201 CA ASP A 17 -5.668 -4.040 8.501 1.00 0.00 C ATOM 202 C ASP A 17 -4.636 -4.783 7.623 1.00 0.00 C ATOM 203 O ASP A 17 -4.036 -5.779 8.052 1.00 0.00 O ATOM 204 CB ASP A 17 -6.373 -5.024 9.458 1.00 0.00 C ATOM 205 CG ASP A 17 -7.134 -4.319 10.565 1.00 0.00 C ATOM 206 OD1 ASP A 17 -8.329 -4.019 10.365 1.00 0.00 O ATOM 207 OD2 ASP A 17 -6.534 -4.067 11.631 1.00 0.00 O ATOM 0 H ASP A 17 -6.693 -2.286 7.928 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.116 -3.308 9.090 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.062 -5.647 8.889 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.631 -5.690 9.899 1.00 0.00 H new ATOM 212 N LYS A 18 -4.417 -4.272 6.403 1.00 0.00 N ATOM 213 CA LYS A 18 -3.469 -4.871 5.461 1.00 0.00 C ATOM 214 C LYS A 18 -2.598 -3.791 4.813 1.00 0.00 C ATOM 215 O LYS A 18 -2.889 -3.302 3.712 1.00 0.00 O ATOM 216 CB LYS A 18 -4.208 -5.692 4.389 1.00 0.00 C ATOM 217 CG LYS A 18 -4.784 -7.003 4.906 1.00 0.00 C ATOM 218 CD LYS A 18 -5.492 -7.772 3.804 1.00 0.00 C ATOM 219 CE LYS A 18 -6.063 -9.084 4.317 1.00 0.00 C ATOM 220 NZ LYS A 18 -6.756 -9.847 3.243 1.00 0.00 N ATOM 0 H LYS A 18 -4.888 -3.440 6.047 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.819 -5.547 6.016 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.017 -5.089 3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.520 -5.906 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.983 -7.615 5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.484 -6.800 5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.295 -7.161 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.793 -7.971 2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.259 -9.692 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.763 -8.883 5.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.131 -10.735 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.539 -9.278 2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.083 -10.062 2.480 1.00 0.00 H new ATOM 234 N CYS A 19 -1.538 -3.405 5.529 1.00 0.00 N ATOM 235 CA CYS A 19 -0.599 -2.388 5.055 1.00 0.00 C ATOM 236 C CYS A 19 0.844 -2.851 5.223 1.00 0.00 C ATOM 237 O CYS A 19 1.246 -3.278 6.310 1.00 0.00 O ATOM 238 CB CYS A 19 -0.807 -1.069 5.808 1.00 0.00 C ATOM 239 SG CYS A 19 -2.316 -0.166 5.333 1.00 0.00 S ATOM 0 H CYS A 19 -1.309 -3.786 6.447 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.793 -2.229 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.843 -1.276 6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.056 -0.426 5.637 1.00 0.00 H new ATOM 244 N ILE A 20 1.613 -2.764 4.135 1.00 0.00 N ATOM 245 CA ILE A 20 3.028 -3.156 4.139 1.00 0.00 C ATOM 246 C ILE A 20 3.906 -2.022 3.604 1.00 0.00 C ATOM 247 O ILE A 20 3.425 -1.145 2.882 1.00 0.00 O ATOM 248 CB ILE A 20 3.297 -4.469 3.337 1.00 0.00 C ATOM 249 CG1 ILE A 20 2.627 -4.468 1.949 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.833 -5.679 4.138 1.00 0.00 C ATOM 251 CD1 ILE A 20 3.518 -3.945 0.842 1.00 0.00 C ATOM 0 H ILE A 20 1.278 -2.423 3.234 1.00 0.00 H new ATOM 0 HA ILE A 20 3.289 -3.357 5.178 1.00 0.00 H new ATOM 0 HB ILE A 20 4.373 -4.525 3.173 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.317 -5.484 1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.723 -3.861 1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.026 -6.588 3.568 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.376 -5.720 5.082 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.765 -5.595 4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.978 -3.975 -0.104 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.807 -2.917 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.411 -4.566 0.770 1.00 0.00 H new ATOM 263 N ILE A 21 5.194 -2.057 3.958 1.00 0.00 N ATOM 264 CA ILE A 21 6.147 -1.026 3.529 1.00 0.00 C ATOM 265 C ILE A 21 6.900 -1.481 2.270 1.00 0.00 C ATOM 266 O ILE A 21 7.814 -2.306 2.346 1.00 0.00 O ATOM 267 CB ILE A 21 7.165 -0.652 4.660 1.00 0.00 C ATOM 268 CG1 ILE A 21 6.470 -0.503 6.024 1.00 0.00 C ATOM 269 CG2 ILE A 21 7.902 0.646 4.328 1.00 0.00 C ATOM 270 CD1 ILE A 21 6.467 -1.772 6.850 1.00 0.00 C ATOM 0 H ILE A 21 5.602 -2.788 4.541 1.00 0.00 H new ATOM 0 HA ILE A 21 5.569 -0.131 3.300 1.00 0.00 H new ATOM 0 HB ILE A 21 7.882 -1.471 4.720 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.965 0.286 6.589 1.00 0.00 H new ATOM 0 HG13 ILE A 21 5.441 -0.182 5.864 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.602 0.882 5.129 1.00 0.00 H new ATOM 0 HG22 ILE A 21 8.449 0.525 3.393 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.181 1.457 4.225 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.960 -1.588 7.797 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.945 -2.559 6.306 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.494 -2.083 7.043 1.00 0.00 H new ATOM 282 N MET A 22 6.481 -0.920 1.112 1.00 0.00 N ATOM 283 CA MET A 22 7.055 -1.189 -0.239 1.00 0.00 C ATOM 284 C MET A 22 7.221 -2.692 -0.571 1.00 0.00 C ATOM 285 O MET A 22 7.275 -3.542 0.322 1.00 0.00 O ATOM 286 CB MET A 22 8.397 -0.426 -0.457 1.00 0.00 C ATOM 287 CG MET A 22 9.567 -0.834 0.446 1.00 0.00 C ATOM 288 SD MET A 22 10.376 -2.354 -0.093 1.00 0.00 S ATOM 289 CE MET A 22 11.652 -2.519 1.153 1.00 0.00 C ATOM 0 H MET A 22 5.714 -0.249 1.084 1.00 0.00 H new ATOM 0 HA MET A 22 6.313 -0.806 -0.940 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.703 -0.562 -1.494 1.00 0.00 H new ATOM 0 HB3 MET A 22 8.212 0.639 -0.316 1.00 0.00 H new ATOM 0 HG2 MET A 22 10.300 -0.027 0.469 1.00 0.00 H new ATOM 0 HG3 MET A 22 9.204 -0.964 1.466 1.00 0.00 H new ATOM 0 HE1 MET A 22 12.239 -3.416 0.956 1.00 0.00 H new ATOM 0 HE2 MET A 22 12.303 -1.645 1.125 1.00 0.00 H new ATOM 0 HE3 MET A 22 11.191 -2.596 2.138 1.00 0.00 H new ATOM 299 N LEU A 23 7.285 -3.000 -1.876 1.00 0.00 N ATOM 300 CA LEU A 23 7.477 -4.377 -2.351 1.00 0.00 C ATOM 301 C LEU A 23 8.227 -4.403 -3.702 1.00 0.00 C ATOM 302 O LEU A 23 9.296 -5.017 -3.774 1.00 0.00 O ATOM 303 CB LEU A 23 6.133 -5.156 -2.440 1.00 0.00 C ATOM 304 CG LEU A 23 5.994 -6.132 -3.625 1.00 0.00 C ATOM 305 CD1 LEU A 23 6.468 -7.525 -3.233 1.00 0.00 C ATOM 306 CD2 LEU A 23 4.556 -6.175 -4.120 1.00 0.00 C ATOM 0 H LEU A 23 7.206 -2.310 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 23 8.095 -4.887 -1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.000 -5.717 -1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.320 -4.432 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 23 6.625 -5.773 -4.438 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.361 -8.198 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.515 -7.482 -2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.867 -7.893 -2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.480 -6.870 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.903 -6.506 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.254 -5.180 -4.446 1.00 0.00 H new ATOM 318 N PRO A 24 7.706 -3.752 -4.798 1.00 0.00 N ATOM 319 CA PRO A 24 8.370 -3.788 -6.100 1.00 0.00 C ATOM 320 C PRO A 24 9.397 -2.663 -6.298 1.00 0.00 C ATOM 321 O PRO A 24 9.789 -2.344 -7.428 1.00 0.00 O ATOM 322 CB PRO A 24 7.201 -3.651 -7.093 1.00 0.00 C ATOM 323 CG PRO A 24 6.004 -3.201 -6.297 1.00 0.00 C ATOM 324 CD PRO A 24 6.471 -2.942 -4.888 1.00 0.00 C ATOM 0 HA PRO A 24 8.956 -4.698 -6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.440 -2.929 -7.874 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.001 -4.601 -7.588 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.572 -2.299 -6.730 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.226 -3.964 -6.309 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.668 -1.884 -4.715 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.729 -3.253 -4.152 1.00 0.00 H new ATOM 332 N THR A 25 9.835 -2.089 -5.180 1.00 0.00 N ATOM 333 CA THR A 25 10.805 -0.983 -5.178 1.00 0.00 C ATOM 334 C THR A 25 11.714 -1.044 -3.945 1.00 0.00 C ATOM 335 O THR A 25 11.423 -1.769 -2.989 1.00 0.00 O ATOM 336 CB THR A 25 10.101 0.397 -5.221 1.00 0.00 C ATOM 337 OG1 THR A 25 9.058 0.450 -4.240 1.00 0.00 O ATOM 338 CG2 THR A 25 9.523 0.686 -6.602 1.00 0.00 C ATOM 0 H THR A 25 9.532 -2.373 -4.248 1.00 0.00 H new ATOM 0 HA THR A 25 11.409 -1.098 -6.078 1.00 0.00 H new ATOM 0 HB THR A 25 10.849 1.158 -4.999 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.421 0.786 -3.394 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.037 1.662 -6.596 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.325 0.685 -7.340 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.793 -0.082 -6.859 1.00 0.00 H new ATOM 346 N TRP A 26 12.815 -0.274 -3.977 1.00 0.00 N ATOM 347 CA TRP A 26 13.789 -0.240 -2.868 1.00 0.00 C ATOM 348 C TRP A 26 13.400 0.738 -1.728 1.00 0.00 C ATOM 349 O TRP A 26 13.516 0.352 -0.562 1.00 0.00 O ATOM 350 CB TRP A 26 15.220 0.066 -3.380 1.00 0.00 C ATOM 351 CG TRP A 26 15.283 0.961 -4.592 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.824 0.665 -5.844 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.839 2.282 -4.674 1.00 0.00 C ATOM 354 NE1 TRP A 26 15.022 1.722 -6.682 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.656 2.725 -5.998 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.465 3.139 -3.759 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.075 3.982 -6.429 1.00 0.00 C ATOM 358 CZ3 TRP A 26 16.883 4.384 -4.190 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.686 4.794 -5.515 1.00 0.00 C ATOM 0 H TRP A 26 13.055 0.335 -4.759 1.00 0.00 H new ATOM 0 HA TRP A 26 13.773 -1.241 -2.437 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.787 0.531 -2.573 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.715 -0.876 -3.616 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.369 -0.272 -6.129 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.742 1.760 -7.662 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.618 2.832 -2.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.922 4.303 -7.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.369 5.051 -3.494 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.024 5.773 -5.821 1.00 0.00 H new ATOM 370 N PRO A 27 12.933 2.010 -2.004 1.00 0.00 N ATOM 371 CA PRO A 27 12.559 2.962 -0.933 1.00 0.00 C ATOM 372 C PRO A 27 11.204 2.616 -0.278 1.00 0.00 C ATOM 373 O PRO A 27 10.457 1.806 -0.834 1.00 0.00 O ATOM 374 CB PRO A 27 12.473 4.319 -1.662 1.00 0.00 C ATOM 375 CG PRO A 27 13.016 4.080 -3.032 1.00 0.00 C ATOM 376 CD PRO A 27 12.740 2.639 -3.324 1.00 0.00 C ATOM 0 HA PRO A 27 13.280 2.949 -0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.444 4.675 -1.706 1.00 0.00 H new ATOM 0 HB3 PRO A 27 13.051 5.081 -1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.534 4.728 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 27 14.085 4.291 -3.073 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.730 2.487 -3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 27 13.425 2.237 -4.071 1.00 0.00 H new ATOM 384 N PRO A 28 10.851 3.220 0.908 1.00 0.00 N ATOM 385 CA PRO A 28 9.572 2.932 1.603 1.00 0.00 C ATOM 386 C PRO A 28 8.334 3.370 0.810 1.00 0.00 C ATOM 387 O PRO A 28 8.221 4.531 0.402 1.00 0.00 O ATOM 388 CB PRO A 28 9.672 3.730 2.913 1.00 0.00 C ATOM 389 CG PRO A 28 11.113 4.070 3.067 1.00 0.00 C ATOM 390 CD PRO A 28 11.651 4.209 1.674 1.00 0.00 C ATOM 0 HA PRO A 28 9.443 1.859 1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.059 4.631 2.871 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.316 3.141 3.758 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.239 4.996 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.642 3.290 3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.519 5.220 1.289 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.717 3.988 1.629 1.00 0.00 H new ATOM 398 N ARG A 29 7.420 2.413 0.592 1.00 0.00 N ATOM 399 CA ARG A 29 6.171 2.654 -0.146 1.00 0.00 C ATOM 400 C ARG A 29 5.026 1.819 0.460 1.00 0.00 C ATOM 401 O ARG A 29 5.107 1.400 1.619 1.00 0.00 O ATOM 402 CB ARG A 29 6.349 2.341 -1.651 1.00 0.00 C ATOM 403 CG ARG A 29 7.230 3.336 -2.393 1.00 0.00 C ATOM 404 CD ARG A 29 7.305 3.016 -3.877 1.00 0.00 C ATOM 405 NE ARG A 29 8.148 3.973 -4.604 1.00 0.00 N ATOM 406 CZ ARG A 29 8.245 4.044 -5.940 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.555 3.220 -6.726 1.00 0.00 N ATOM 408 NH2 ARG A 29 9.041 4.950 -6.490 1.00 0.00 N ATOM 0 H ARG A 29 7.525 1.453 0.921 1.00 0.00 H new ATOM 0 HA ARG A 29 5.914 3.709 -0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.778 1.344 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.368 2.317 -2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.837 4.344 -2.257 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.233 3.324 -1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.701 2.009 -4.011 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.301 3.023 -4.301 1.00 0.00 H new ATOM 0 HE ARG A 29 8.700 4.631 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.939 2.519 -6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.642 3.290 -7.740 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.574 5.587 -5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.120 5.010 -7.505 1.00 0.00 H new ATOM 422 N TYR A 30 3.957 1.596 -0.327 1.00 0.00 N ATOM 423 CA TYR A 30 2.780 0.824 0.109 1.00 0.00 C ATOM 424 C TYR A 30 2.088 0.203 -1.100 1.00 0.00 C ATOM 425 O TYR A 30 2.063 0.804 -2.178 1.00 0.00 O ATOM 426 CB TYR A 30 1.762 1.709 0.850 1.00 0.00 C ATOM 427 CG TYR A 30 2.232 2.239 2.186 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.095 1.483 3.343 1.00 0.00 C ATOM 429 CD2 TYR A 30 2.804 3.501 2.291 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.514 1.969 4.567 1.00 0.00 C ATOM 431 CE2 TYR A 30 3.228 3.993 3.510 1.00 0.00 C ATOM 432 CZ TYR A 30 3.081 3.225 4.645 1.00 0.00 C ATOM 433 OH TYR A 30 3.501 3.711 5.861 1.00 0.00 O ATOM 0 H TYR A 30 3.886 1.946 -1.282 1.00 0.00 H new ATOM 0 HA TYR A 30 3.134 0.049 0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.504 2.554 0.211 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.848 1.135 1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.654 0.499 3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.919 4.107 1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.398 1.369 5.458 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.673 4.975 3.573 1.00 0.00 H new ATOM 0 HH TYR A 30 3.878 4.608 5.742 1.00 0.00 H new ATOM 443 N VAL A 31 1.524 -0.994 -0.915 1.00 0.00 N ATOM 444 CA VAL A 31 0.816 -1.692 -1.997 1.00 0.00 C ATOM 445 C VAL A 31 -0.550 -2.176 -1.504 1.00 0.00 C ATOM 446 O VAL A 31 -0.655 -2.769 -0.427 1.00 0.00 O ATOM 447 CB VAL A 31 1.623 -2.904 -2.567 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.036 -3.391 -3.891 1.00 0.00 C ATOM 449 CG2 VAL A 31 3.098 -2.560 -2.759 1.00 0.00 C ATOM 0 H VAL A 31 1.543 -1.500 -0.030 1.00 0.00 H new ATOM 0 HA VAL A 31 0.693 -0.973 -2.807 1.00 0.00 H new ATOM 0 HB VAL A 31 1.546 -3.704 -1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.620 -4.234 -4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.003 -3.705 -3.738 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.065 -2.582 -4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.625 -3.427 -3.156 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.190 -1.728 -3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.534 -2.279 -1.800 1.00 0.00 H new ATOM 459 N CYS A 32 -1.584 -1.912 -2.309 1.00 0.00 N ATOM 460 CA CYS A 32 -2.951 -2.317 -1.988 1.00 0.00 C ATOM 461 C CYS A 32 -3.297 -3.636 -2.681 1.00 0.00 C ATOM 462 O CYS A 32 -3.162 -3.756 -3.903 1.00 0.00 O ATOM 463 CB CYS A 32 -3.941 -1.221 -2.399 1.00 0.00 C ATOM 464 SG CYS A 32 -3.955 0.230 -1.291 1.00 0.00 S ATOM 0 H CYS A 32 -1.495 -1.415 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.024 -2.466 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.700 -0.890 -3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.944 -1.647 -2.434 1.00 0.00 H new ATOM 469 N SER A 33 -3.736 -4.619 -1.888 1.00 0.00 N ATOM 470 CA SER A 33 -4.091 -5.945 -2.404 1.00 0.00 C ATOM 471 C SER A 33 -5.600 -6.209 -2.333 1.00 0.00 C ATOM 472 O SER A 33 -6.049 -7.358 -2.398 1.00 0.00 O ATOM 473 CB SER A 33 -3.335 -7.015 -1.623 1.00 0.00 C ATOM 474 OG SER A 33 -1.943 -6.953 -1.883 1.00 0.00 O ATOM 0 H SER A 33 -3.854 -4.520 -0.880 1.00 0.00 H new ATOM 0 HA SER A 33 -3.806 -5.980 -3.456 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.514 -6.885 -0.556 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.714 -8.001 -1.892 1.00 0.00 H new ATOM 0 HG SER A 33 -1.483 -7.649 -1.368 1.00 0.00 H new ATOM 480 N VAL A 34 -6.360 -5.116 -2.217 1.00 0.00 N ATOM 481 CA VAL A 34 -7.844 -5.112 -2.131 1.00 0.00 C ATOM 482 C VAL A 34 -8.392 -6.098 -1.064 1.00 0.00 C ATOM 483 O VAL A 34 -8.318 -7.326 -1.280 1.00 0.00 O ATOM 484 CB VAL A 34 -8.525 -5.305 -3.542 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.381 -6.717 -4.112 1.00 0.00 C ATOM 486 CG2 VAL A 34 -9.996 -4.890 -3.507 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.891 -5.616 -0.026 1.00 0.00 O ATOM 0 H VAL A 34 -5.960 -4.178 -2.178 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.124 -4.117 -1.785 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.982 -4.646 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.875 -6.770 -5.082 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.324 -6.956 -4.229 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.842 -7.433 -3.431 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.438 -5.034 -4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.529 -5.500 -2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.071 -3.840 -3.226 1.00 0.00 H new