USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 17 SER OG : rot -9:sc= 0.724 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= -1.95 USER MOD Single : A 1 VAL N :NH3+ 138:sc= -1.75 (180deg=-2.86!) USER MOD Single : A 3 HIS : no HE2:sc= -5.09! C(o=-5.1!,f=-4.3!) USER MOD Single : A 8 THR OG1 : rot 103:sc= 0.0742 USER MOD Single : A 14 THR OG1 : rot 37:sc= -0.459 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 131:sc= 0.365! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.325 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.479 6.458 1.817 1.00 0.00 N ATOM 2 CA VAL A 1 8.291 5.562 1.911 1.00 0.00 C ATOM 3 C VAL A 1 7.646 5.391 0.534 1.00 0.00 C ATOM 4 O VAL A 1 7.451 6.344 -0.194 1.00 0.00 O ATOM 5 CB VAL A 1 7.333 6.276 2.862 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.933 6.301 4.269 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.107 7.710 2.377 1.00 0.00 C ATOM 0 H1 VAL A 1 9.486 7.112 2.626 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.347 5.886 1.827 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.434 7.003 0.932 1.00 0.00 H new ATOM 0 HA VAL A 1 8.554 4.565 2.265 1.00 0.00 H new ATOM 0 HB VAL A 1 6.381 5.746 2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.249 6.811 4.947 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.093 5.280 4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.886 6.830 4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.423 8.220 3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.059 8.241 2.354 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.678 7.692 1.375 1.00 0.00 H new ATOM 19 N ILE A 2 7.310 4.183 0.172 1.00 0.00 N ATOM 20 CA ILE A 2 6.674 3.953 -1.156 1.00 0.00 C ATOM 21 C ILE A 2 5.415 4.814 -1.294 1.00 0.00 C ATOM 22 O ILE A 2 4.735 5.095 -0.327 1.00 0.00 O ATOM 23 CB ILE A 2 6.312 2.468 -1.167 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.592 1.632 -1.096 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.557 2.135 -2.455 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.357 1.758 -2.415 1.00 0.00 C ATOM 0 H ILE A 2 7.448 3.346 0.738 1.00 0.00 H new ATOM 0 HA ILE A 2 7.333 4.219 -1.983 1.00 0.00 H new ATOM 0 HB ILE A 2 5.680 2.242 -0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.215 1.971 -0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.347 0.587 -0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.299 1.076 -2.462 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.646 2.731 -2.507 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.187 2.361 -3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.269 1.163 -2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.733 1.398 -3.233 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.615 2.803 -2.588 1.00 0.00 H new ATOM 38 N HIS A 3 5.103 5.239 -2.486 1.00 0.00 N ATOM 39 CA HIS A 3 3.891 6.085 -2.682 1.00 0.00 C ATOM 40 C HIS A 3 3.041 5.543 -3.833 1.00 0.00 C ATOM 41 O HIS A 3 3.531 5.298 -4.918 1.00 0.00 O ATOM 42 CB HIS A 3 4.429 7.475 -3.025 1.00 0.00 C ATOM 43 CG HIS A 3 4.327 8.365 -1.818 1.00 0.00 C ATOM 44 ND1 HIS A 3 3.177 9.081 -1.521 1.00 0.00 N ATOM 45 CD2 HIS A 3 5.224 8.667 -0.823 1.00 0.00 C ATOM 46 CE1 HIS A 3 3.410 9.770 -0.388 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.643 9.553 0.079 1.00 0.00 N ATOM 0 H HIS A 3 5.634 5.038 -3.333 1.00 0.00 H new ATOM 0 HA HIS A 3 3.254 6.098 -1.798 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.467 7.404 -3.351 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.863 7.901 -3.853 1.00 0.00 H new ATOM 0 HD1 HIS A 3 2.312 9.085 -2.062 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.228 8.276 -0.751 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.688 10.419 0.086 1.00 0.00 H new ATOM 55 N CYS A 4 1.771 5.359 -3.607 1.00 0.00 N ATOM 56 CA CYS A 4 0.887 4.839 -4.689 1.00 0.00 C ATOM 57 C CYS A 4 -0.478 5.529 -4.628 1.00 0.00 C ATOM 58 O CYS A 4 -0.695 6.428 -3.841 1.00 0.00 O ATOM 59 CB CYS A 4 0.744 3.346 -4.399 1.00 0.00 C ATOM 60 SG CYS A 4 2.387 2.596 -4.279 1.00 0.00 S ATOM 0 H CYS A 4 1.305 5.546 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 4 1.295 5.024 -5.683 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.195 3.196 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.169 2.864 -5.190 1.00 0.00 H new ATOM 65 N ASP A 5 -1.401 5.115 -5.451 1.00 0.00 N ATOM 66 CA ASP A 5 -2.750 5.751 -5.434 1.00 0.00 C ATOM 67 C ASP A 5 -2.623 7.267 -5.616 1.00 0.00 C ATOM 68 O ASP A 5 -2.662 7.774 -6.719 1.00 0.00 O ATOM 69 CB ASP A 5 -3.320 5.424 -4.053 1.00 0.00 C ATOM 70 CG ASP A 5 -4.509 6.340 -3.758 1.00 0.00 C ATOM 71 OD1 ASP A 5 -5.399 6.408 -4.590 1.00 0.00 O ATOM 72 OD2 ASP A 5 -4.509 6.959 -2.707 1.00 0.00 O ATOM 0 H ASP A 5 -1.281 4.366 -6.133 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.390 5.388 -6.238 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.634 4.381 -4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.551 5.553 -3.291 1.00 0.00 H new ATOM 77 N ALA A 6 -2.472 7.993 -4.542 1.00 0.00 N ATOM 78 CA ALA A 6 -2.345 9.475 -4.655 1.00 0.00 C ATOM 79 C ALA A 6 -1.979 10.082 -3.299 1.00 0.00 C ATOM 80 O ALA A 6 -1.177 10.992 -3.210 1.00 0.00 O ATOM 81 CB ALA A 6 -3.726 9.955 -5.101 1.00 0.00 C ATOM 0 H ALA A 6 -2.431 7.625 -3.592 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.563 9.770 -5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.717 11.040 -5.208 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.979 9.498 -6.058 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.469 9.670 -4.356 1.00 0.00 H new ATOM 87 N ALA A 7 -2.562 9.589 -2.241 1.00 0.00 N ATOM 88 CA ALA A 7 -2.249 10.142 -0.891 1.00 0.00 C ATOM 89 C ALA A 7 -1.668 9.048 0.010 1.00 0.00 C ATOM 90 O ALA A 7 -0.563 9.159 0.503 1.00 0.00 O ATOM 91 CB ALA A 7 -3.591 10.628 -0.344 1.00 0.00 C ATOM 0 H ALA A 7 -3.241 8.828 -2.252 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.510 10.942 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.447 11.051 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.999 11.391 -1.007 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.285 9.790 -0.285 1.00 0.00 H new ATOM 97 N THR A 8 -2.404 7.993 0.231 1.00 0.00 N ATOM 98 CA THR A 8 -1.893 6.895 1.101 1.00 0.00 C ATOM 99 C THR A 8 -0.432 6.586 0.764 1.00 0.00 C ATOM 100 O THR A 8 0.013 6.780 -0.349 1.00 0.00 O ATOM 101 CB THR A 8 -2.782 5.691 0.780 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.141 6.106 0.737 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.607 4.625 1.863 1.00 0.00 C ATOM 0 H THR A 8 -3.337 7.844 -0.153 1.00 0.00 H new ATOM 0 HA THR A 8 -1.925 7.158 2.158 1.00 0.00 H new ATOM 0 HB THR A 8 -2.498 5.275 -0.187 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.430 6.183 -0.196 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.240 3.767 1.635 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.565 4.308 1.897 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.892 5.039 2.830 1.00 0.00 H new ATOM 111 N ILE A 9 0.319 6.108 1.719 1.00 0.00 N ATOM 112 CA ILE A 9 1.752 5.790 1.454 1.00 0.00 C ATOM 113 C ILE A 9 2.089 4.389 1.971 1.00 0.00 C ATOM 114 O ILE A 9 1.329 3.787 2.703 1.00 0.00 O ATOM 115 CB ILE A 9 2.538 6.849 2.225 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.923 8.227 1.969 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.995 6.847 1.756 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.751 9.298 2.678 1.00 0.00 C ATOM 0 H ILE A 9 0.003 5.924 2.671 1.00 0.00 H new ATOM 0 HA ILE A 9 1.988 5.799 0.390 1.00 0.00 H new ATOM 0 HB ILE A 9 2.499 6.625 3.291 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.890 8.428 0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.895 8.250 2.330 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.555 7.603 2.306 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.434 5.866 1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.034 7.071 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.311 10.278 2.494 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.761 9.100 3.750 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.772 9.281 2.296 1.00 0.00 H new ATOM 130 N CYS A 10 3.224 3.864 1.595 1.00 0.00 N ATOM 131 CA CYS A 10 3.607 2.500 2.064 1.00 0.00 C ATOM 132 C CYS A 10 5.063 2.495 2.546 1.00 0.00 C ATOM 133 O CYS A 10 5.888 3.224 2.033 1.00 0.00 O ATOM 134 CB CYS A 10 3.445 1.603 0.837 1.00 0.00 C ATOM 135 SG CYS A 10 1.687 1.293 0.544 1.00 0.00 S ATOM 0 H CYS A 10 3.902 4.319 0.984 1.00 0.00 H new ATOM 0 HA CYS A 10 2.995 2.162 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.892 2.079 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.971 0.661 0.990 1.00 0.00 H new ATOM 140 N PRO A 11 5.323 1.672 3.525 1.00 0.00 N ATOM 141 CA PRO A 11 6.686 1.572 4.088 1.00 0.00 C ATOM 142 C PRO A 11 7.609 0.810 3.133 1.00 0.00 C ATOM 143 O PRO A 11 7.216 0.421 2.052 1.00 0.00 O ATOM 144 CB PRO A 11 6.488 0.792 5.381 1.00 0.00 C ATOM 145 CG PRO A 11 5.230 0.001 5.174 1.00 0.00 C ATOM 146 CD PRO A 11 4.377 0.770 4.188 1.00 0.00 C ATOM 0 HA PRO A 11 7.150 2.545 4.249 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.337 0.137 5.580 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.396 1.463 6.235 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.459 -0.994 4.791 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.701 -0.135 6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.894 0.103 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.585 1.324 4.693 1.00 0.00 H new ATOM 154 N ASP A 12 8.834 0.592 3.527 1.00 0.00 N ATOM 155 CA ASP A 12 9.783 -0.146 2.644 1.00 0.00 C ATOM 156 C ASP A 12 9.615 -1.656 2.831 1.00 0.00 C ATOM 157 O ASP A 12 9.226 -2.122 3.884 1.00 0.00 O ATOM 158 CB ASP A 12 11.171 0.298 3.101 1.00 0.00 C ATOM 159 CG ASP A 12 11.288 1.817 2.979 1.00 0.00 C ATOM 160 OD1 ASP A 12 11.393 2.296 1.862 1.00 0.00 O ATOM 161 OD2 ASP A 12 11.273 2.477 4.006 1.00 0.00 O ATOM 0 H ASP A 12 9.219 0.893 4.422 1.00 0.00 H new ATOM 0 HA ASP A 12 9.613 0.063 1.588 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.341 -0.008 4.133 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.937 -0.186 2.495 1.00 0.00 H new ATOM 166 N GLY A 13 9.909 -2.425 1.818 1.00 0.00 N ATOM 167 CA GLY A 13 9.770 -3.904 1.940 1.00 0.00 C ATOM 168 C GLY A 13 8.294 -4.291 1.825 1.00 0.00 C ATOM 169 O GLY A 13 7.862 -5.287 2.369 1.00 0.00 O ATOM 0 H GLY A 13 10.239 -2.093 0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.348 -4.399 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.171 -4.240 2.896 1.00 0.00 H new ATOM 173 N THR A 14 7.519 -3.515 1.118 1.00 0.00 N ATOM 174 CA THR A 14 6.072 -3.845 0.969 1.00 0.00 C ATOM 175 C THR A 14 5.549 -3.351 -0.382 1.00 0.00 C ATOM 176 O THR A 14 6.191 -2.576 -1.063 1.00 0.00 O ATOM 177 CB THR A 14 5.373 -3.103 2.105 1.00 0.00 C ATOM 178 OG1 THR A 14 5.929 -1.802 2.233 1.00 0.00 O ATOM 179 CG2 THR A 14 5.560 -3.869 3.413 1.00 0.00 C ATOM 0 H THR A 14 7.824 -2.668 0.638 1.00 0.00 H new ATOM 0 HA THR A 14 5.894 -4.920 1.009 1.00 0.00 H new ATOM 0 HB THR A 14 4.309 -3.024 1.883 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.144 -1.449 1.344 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.060 -3.336 4.221 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.131 -4.866 3.315 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.623 -3.952 3.637 1.00 0.00 H new ATOM 187 N THR A 15 4.386 -3.789 -0.769 1.00 0.00 N ATOM 188 CA THR A 15 3.818 -3.345 -2.071 1.00 0.00 C ATOM 189 C THR A 15 2.460 -2.672 -1.856 1.00 0.00 C ATOM 190 O THR A 15 1.775 -2.930 -0.884 1.00 0.00 O ATOM 191 CB THR A 15 3.654 -4.624 -2.888 1.00 0.00 C ATOM 192 OG1 THR A 15 3.352 -4.290 -4.235 1.00 0.00 O ATOM 193 CG2 THR A 15 2.520 -5.464 -2.302 1.00 0.00 C ATOM 0 H THR A 15 3.803 -4.437 -0.239 1.00 0.00 H new ATOM 0 HA THR A 15 4.458 -2.618 -2.572 1.00 0.00 H new ATOM 0 HB THR A 15 4.581 -5.197 -2.855 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.248 -5.111 -4.760 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.404 -6.377 -2.886 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.754 -5.722 -1.269 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.592 -4.894 -2.332 1.00 0.00 H new ATOM 201 N CYS A 16 2.060 -1.818 -2.758 1.00 0.00 N ATOM 202 CA CYS A 16 0.744 -1.135 -2.608 1.00 0.00 C ATOM 203 C CYS A 16 -0.381 -2.044 -3.108 1.00 0.00 C ATOM 204 O CYS A 16 -0.217 -2.785 -4.057 1.00 0.00 O ATOM 205 CB CYS A 16 0.847 0.117 -3.479 1.00 0.00 C ATOM 206 SG CYS A 16 2.180 1.174 -2.858 1.00 0.00 S ATOM 0 H CYS A 16 2.588 -1.564 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 16 0.520 -0.892 -1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.042 -0.162 -4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.098 0.660 -3.468 1.00 0.00 H new ATOM 211 N SER A 17 -1.521 -1.996 -2.477 1.00 0.00 N ATOM 212 CA SER A 17 -2.652 -2.861 -2.917 1.00 0.00 C ATOM 213 C SER A 17 -3.989 -2.236 -2.516 1.00 0.00 C ATOM 214 O SER A 17 -4.053 -1.393 -1.642 1.00 0.00 O ATOM 215 CB SER A 17 -2.441 -4.184 -2.184 1.00 0.00 C ATOM 216 OG SER A 17 -1.274 -4.822 -2.686 1.00 0.00 O ATOM 0 H SER A 17 -1.719 -1.396 -1.676 1.00 0.00 H new ATOM 0 HA SER A 17 -2.676 -2.989 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.340 -4.007 -1.113 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.309 -4.830 -2.320 1.00 0.00 H new ATOM 0 HG SER A 17 -0.955 -4.343 -3.479 1.00 0.00 H new ATOM 222 N LEU A 18 -5.057 -2.646 -3.141 1.00 0.00 N ATOM 223 CA LEU A 18 -6.390 -2.080 -2.787 1.00 0.00 C ATOM 224 C LEU A 18 -7.282 -3.167 -2.187 1.00 0.00 C ATOM 225 O LEU A 18 -7.366 -4.267 -2.696 1.00 0.00 O ATOM 226 CB LEU A 18 -6.975 -1.578 -4.109 1.00 0.00 C ATOM 227 CG LEU A 18 -7.494 -0.143 -3.937 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.485 0.176 -5.055 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.198 -0.004 -2.582 1.00 0.00 C ATOM 0 H LEU A 18 -5.065 -3.348 -3.881 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.315 -1.283 -2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.214 -1.608 -4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.786 -2.232 -4.430 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.654 0.550 -3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.854 1.194 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.987 0.083 -6.020 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.322 -0.521 -5.009 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.564 1.016 -2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.037 -0.698 -2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.494 -0.231 -1.781 1.00 0.00 H new ATOM 241 N SER A 19 -7.945 -2.869 -1.106 1.00 0.00 N ATOM 242 CA SER A 19 -8.829 -3.882 -0.470 1.00 0.00 C ATOM 243 C SER A 19 -10.106 -4.065 -1.291 1.00 0.00 C ATOM 244 O SER A 19 -10.356 -3.333 -2.229 1.00 0.00 O ATOM 245 CB SER A 19 -9.155 -3.303 0.904 1.00 0.00 C ATOM 246 OG SER A 19 -10.414 -2.645 0.850 1.00 0.00 O ATOM 0 H SER A 19 -7.912 -1.965 -0.635 1.00 0.00 H new ATOM 0 HA SER A 19 -8.356 -4.862 -0.403 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.179 -4.098 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.378 -2.602 1.210 1.00 0.00 H new ATOM 0 HG SER A 19 -10.970 -2.940 1.601 1.00 0.00 H new ATOM 252 N PRO A 20 -10.878 -5.039 -0.902 1.00 0.00 N ATOM 253 CA PRO A 20 -12.142 -5.333 -1.608 1.00 0.00 C ATOM 254 C PRO A 20 -13.154 -4.221 -1.352 1.00 0.00 C ATOM 255 O PRO A 20 -14.174 -4.131 -2.005 1.00 0.00 O ATOM 256 CB PRO A 20 -12.604 -6.652 -0.996 1.00 0.00 C ATOM 257 CG PRO A 20 -11.947 -6.704 0.349 1.00 0.00 C ATOM 258 CD PRO A 20 -10.652 -5.935 0.233 1.00 0.00 C ATOM 0 HA PRO A 20 -12.028 -5.399 -2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.690 -6.687 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.307 -7.500 -1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.591 -6.264 1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.759 -7.735 0.647 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.434 -5.379 1.145 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.807 -6.600 0.056 1.00 0.00 H new ATOM 266 N TYR A 21 -12.866 -3.358 -0.419 1.00 0.00 N ATOM 267 CA TYR A 21 -13.795 -2.232 -0.133 1.00 0.00 C ATOM 268 C TYR A 21 -13.237 -0.939 -0.734 1.00 0.00 C ATOM 269 O TYR A 21 -13.819 0.120 -0.606 1.00 0.00 O ATOM 270 CB TYR A 21 -13.852 -2.125 1.399 1.00 0.00 C ATOM 271 CG TYR A 21 -13.767 -3.503 2.018 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.683 -4.495 1.653 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.767 -3.784 2.958 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.602 -5.769 2.229 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.685 -5.058 3.532 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.602 -6.051 3.168 1.00 0.00 C ATOM 277 OH TYR A 21 -13.520 -7.308 3.732 1.00 0.00 O ATOM 0 H TYR A 21 -12.026 -3.384 0.159 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.784 -2.395 -0.561 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.031 -1.504 1.759 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.778 -1.637 1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.453 -4.279 0.927 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.060 -3.018 3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.311 -6.534 1.949 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.914 -5.275 4.256 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.770 -7.336 4.362 1.00 0.00 H new ATOM 287 N GLY A 22 -12.103 -1.018 -1.385 1.00 0.00 N ATOM 288 CA GLY A 22 -11.502 0.205 -1.985 1.00 0.00 C ATOM 289 C GLY A 22 -10.573 0.867 -0.966 1.00 0.00 C ATOM 290 O GLY A 22 -10.362 2.062 -0.987 1.00 0.00 O ATOM 0 H GLY A 22 -11.571 -1.877 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.946 -0.054 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.287 0.900 -2.284 1.00 0.00 H new ATOM 294 N VAL A 23 -10.014 0.095 -0.074 1.00 0.00 N ATOM 295 CA VAL A 23 -9.097 0.678 0.949 1.00 0.00 C ATOM 296 C VAL A 23 -7.642 0.564 0.485 1.00 0.00 C ATOM 297 O VAL A 23 -7.156 -0.513 0.196 1.00 0.00 O ATOM 298 CB VAL A 23 -9.324 -0.162 2.206 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.194 0.094 3.203 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.662 0.224 2.843 1.00 0.00 C ATOM 0 H VAL A 23 -10.152 -0.914 -0.009 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.292 1.736 1.122 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.339 -1.218 1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.357 -0.505 4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.241 -0.180 2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.178 1.150 3.471 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.824 -0.375 3.739 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.646 1.281 3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.469 0.041 2.133 1.00 0.00 H new ATOM 310 N TRP A 24 -6.941 1.663 0.415 1.00 0.00 N ATOM 311 CA TRP A 24 -5.517 1.613 -0.027 1.00 0.00 C ATOM 312 C TRP A 24 -4.623 1.138 1.122 1.00 0.00 C ATOM 313 O TRP A 24 -4.487 1.803 2.129 1.00 0.00 O ATOM 314 CB TRP A 24 -5.171 3.053 -0.408 1.00 0.00 C ATOM 315 CG TRP A 24 -5.482 3.277 -1.852 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.128 4.357 -2.348 1.00 0.00 C ATOM 317 CD2 TRP A 24 -5.171 2.427 -2.994 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.236 4.222 -3.721 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.660 3.048 -4.166 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.518 1.185 -3.124 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.509 2.463 -5.422 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -4.364 0.592 -4.392 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.859 1.233 -5.538 1.00 0.00 C ATOM 0 H TRP A 24 -7.292 2.593 0.644 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.367 0.922 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.738 3.750 0.209 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.115 3.246 -0.219 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.499 5.189 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.686 4.906 -4.330 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.134 0.685 -2.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.893 2.959 -6.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.863 -0.360 -4.483 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.737 0.775 -6.509 1.00 0.00 H new ATOM 334 N TYR A 25 -4.010 -0.004 0.979 1.00 0.00 N ATOM 335 CA TYR A 25 -3.124 -0.515 2.064 1.00 0.00 C ATOM 336 C TYR A 25 -1.827 -1.069 1.469 1.00 0.00 C ATOM 337 O TYR A 25 -1.677 -1.171 0.269 1.00 0.00 O ATOM 338 CB TYR A 25 -3.927 -1.626 2.743 1.00 0.00 C ATOM 339 CG TYR A 25 -3.962 -2.846 1.855 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.897 -2.929 0.817 1.00 0.00 C ATOM 341 CD2 TYR A 25 -3.064 -3.898 2.075 1.00 0.00 C ATOM 342 CE1 TYR A 25 -4.933 -4.063 -0.003 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.101 -5.032 1.257 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.036 -5.116 0.217 1.00 0.00 C ATOM 345 OH TYR A 25 -4.073 -6.234 -0.590 1.00 0.00 O ATOM 0 H TYR A 25 -4.084 -0.606 0.159 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.839 0.266 2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.478 -1.877 3.704 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.942 -1.283 2.945 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.591 -2.118 0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.343 -3.834 2.876 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.653 -4.126 -0.806 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.409 -5.843 1.427 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.383 -6.868 -0.302 1.00 0.00 H new ATOM 355 N CYS A 26 -0.885 -1.417 2.301 1.00 0.00 N ATOM 356 CA CYS A 26 0.406 -1.954 1.781 1.00 0.00 C ATOM 357 C CYS A 26 0.584 -3.414 2.208 1.00 0.00 C ATOM 358 O CYS A 26 0.664 -3.722 3.380 1.00 0.00 O ATOM 359 CB CYS A 26 1.490 -1.074 2.417 1.00 0.00 C ATOM 360 SG CYS A 26 0.992 0.666 2.333 1.00 0.00 S ATOM 0 H CYS A 26 -0.952 -1.353 3.317 1.00 0.00 H new ATOM 0 HA CYS A 26 0.451 -1.933 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.647 -1.367 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.438 -1.216 1.898 1.00 0.00 H new ATOM 365 N SER A 27 0.648 -4.313 1.265 1.00 0.00 N ATOM 366 CA SER A 27 0.824 -5.752 1.619 1.00 0.00 C ATOM 367 C SER A 27 2.302 -6.140 1.531 1.00 0.00 C ATOM 368 O SER A 27 3.087 -5.454 0.912 1.00 0.00 O ATOM 369 CB SER A 27 0.009 -6.516 0.577 1.00 0.00 C ATOM 370 OG SER A 27 0.785 -6.676 -0.603 1.00 0.00 O ATOM 0 H SER A 27 0.586 -4.115 0.266 1.00 0.00 H new ATOM 0 HA SER A 27 0.497 -5.971 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.282 -7.490 0.969 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.910 -5.976 0.351 1.00 0.00 H new ATOM 0 HG SER A 27 0.265 -7.167 -1.273 1.00 0.00 H new ATOM 376 N PRO A 28 2.631 -7.232 2.161 1.00 0.00 N ATOM 377 CA PRO A 28 4.027 -7.714 2.155 1.00 0.00 C ATOM 378 C PRO A 28 4.376 -8.333 0.797 1.00 0.00 C ATOM 379 O PRO A 28 3.520 -8.541 -0.040 1.00 0.00 O ATOM 380 CB PRO A 28 4.045 -8.776 3.248 1.00 0.00 C ATOM 381 CG PRO A 28 2.627 -9.251 3.357 1.00 0.00 C ATOM 382 CD PRO A 28 1.740 -8.104 2.929 1.00 0.00 C ATOM 0 HA PRO A 28 4.752 -6.918 2.324 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.716 -9.595 2.990 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.396 -8.362 4.194 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.463 -10.122 2.723 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.399 -9.553 4.379 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.903 -8.452 2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.317 -7.584 3.789 1.00 0.00 H new ATOM 390 N PHE A 29 5.626 -8.632 0.576 1.00 0.00 N ATOM 391 CA PHE A 29 6.030 -9.243 -0.724 1.00 0.00 C ATOM 392 C PHE A 29 6.160 -10.760 -0.576 1.00 0.00 C ATOM 393 O PHE A 29 7.224 -11.279 -0.303 1.00 0.00 O ATOM 394 CB PHE A 29 7.392 -8.629 -1.040 1.00 0.00 C ATOM 395 CG PHE A 29 7.206 -7.319 -1.759 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.681 -7.300 -3.056 1.00 0.00 C ATOM 397 CD2 PHE A 29 7.565 -6.124 -1.132 1.00 0.00 C ATOM 398 CE1 PHE A 29 6.515 -6.083 -3.724 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.402 -4.908 -1.798 1.00 0.00 C ATOM 400 CZ PHE A 29 6.876 -4.885 -3.095 1.00 0.00 C ATOM 0 H PHE A 29 6.386 -8.480 1.239 1.00 0.00 H new ATOM 0 HA PHE A 29 5.300 -9.057 -1.511 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.953 -8.472 -0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 29 7.975 -9.313 -1.656 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.404 -8.225 -3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.969 -6.141 -0.131 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.109 -6.067 -4.724 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.682 -3.985 -1.312 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.749 -3.944 -3.610 1.00 0.00 H new