USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 18 SER OG : rot 93:sc= 1.25 USER MOD Single : A 19 THR OG1 : rot 106:sc= 1.25 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -64:sc= 1.09 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -28:sc= 0.504 USER MOD Single : A 30 GLN : amide:sc=-0.00957 K(o=-0.0096,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -1.445 -23.573 -3.515 1.00 0.00 N ATOM 2 CA ALA A 2 -2.540 -22.573 -3.658 1.00 0.00 C ATOM 3 C ALA A 2 -2.220 -21.333 -2.818 1.00 0.00 C ATOM 4 O ALA A 2 -2.182 -21.382 -1.605 1.00 0.00 O ATOM 5 CB ALA A 2 -3.858 -23.187 -3.179 1.00 0.00 C ATOM 0 HA ALA A 2 -2.631 -22.286 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.659 -22.456 -3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.089 -24.067 -3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.765 -23.477 -2.132 1.00 0.00 H new ATOM 11 N VAL A 3 -2.007 -20.218 -3.462 1.00 0.00 N ATOM 12 CA VAL A 3 -1.703 -18.960 -2.716 1.00 0.00 C ATOM 13 C VAL A 3 -0.496 -19.173 -1.791 1.00 0.00 C ATOM 14 O VAL A 3 -0.514 -18.812 -0.632 1.00 0.00 O ATOM 15 CB VAL A 3 -2.935 -18.551 -1.889 1.00 0.00 C ATOM 16 CG1 VAL A 3 -2.823 -17.082 -1.450 1.00 0.00 C ATOM 17 CG2 VAL A 3 -4.203 -18.721 -2.738 1.00 0.00 C ATOM 0 H VAL A 3 -2.030 -20.122 -4.477 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.462 -18.168 -3.425 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.987 -19.187 -1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.702 -16.809 -0.866 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.928 -16.951 -0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.759 -16.443 -2.331 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.075 -18.431 -2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.135 -18.089 -3.624 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.300 -19.763 -3.042 1.00 0.00 H new ATOM 27 N GLY A 4 0.560 -19.749 -2.293 1.00 0.00 N ATOM 28 CA GLY A 4 1.776 -19.968 -1.439 1.00 0.00 C ATOM 29 C GLY A 4 2.726 -18.768 -1.507 1.00 0.00 C ATOM 30 O GLY A 4 2.781 -17.957 -0.604 1.00 0.00 O ATOM 0 H GLY A 4 0.640 -20.079 -3.255 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.472 -20.136 -0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.297 -20.867 -1.768 1.00 0.00 H new ATOM 34 N ILE A 5 3.481 -18.658 -2.566 1.00 0.00 N ATOM 35 CA ILE A 5 4.442 -17.523 -2.699 1.00 0.00 C ATOM 36 C ILE A 5 3.661 -16.216 -2.847 1.00 0.00 C ATOM 37 O ILE A 5 4.148 -15.148 -2.524 1.00 0.00 O ATOM 38 CB ILE A 5 5.357 -17.785 -3.905 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.893 -19.228 -3.830 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.527 -16.786 -3.893 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.902 -19.485 -4.959 1.00 0.00 C ATOM 0 H ILE A 5 3.474 -19.310 -3.351 1.00 0.00 H new ATOM 0 HA ILE A 5 5.068 -17.438 -1.811 1.00 0.00 H new ATOM 0 HB ILE A 5 4.794 -17.657 -4.829 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.369 -19.396 -2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.066 -19.934 -3.905 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.175 -16.974 -4.749 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.138 -15.769 -3.948 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.099 -16.906 -2.973 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.271 -20.509 -4.891 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.415 -19.338 -5.923 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.738 -18.791 -4.865 1.00 0.00 H new ATOM 53 N GLY A 6 2.446 -16.300 -3.331 1.00 0.00 N ATOM 54 CA GLY A 6 1.609 -15.064 -3.501 1.00 0.00 C ATOM 55 C GLY A 6 1.663 -14.254 -2.195 1.00 0.00 C ATOM 56 O GLY A 6 1.503 -13.050 -2.177 1.00 0.00 O ATOM 0 H GLY A 6 1.995 -17.169 -3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.981 -14.466 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.580 -15.333 -3.737 1.00 0.00 H new ATOM 60 N ALA A 7 1.882 -14.938 -1.107 1.00 0.00 N ATOM 61 CA ALA A 7 1.950 -14.295 0.239 1.00 0.00 C ATOM 62 C ALA A 7 3.126 -13.314 0.338 1.00 0.00 C ATOM 63 O ALA A 7 3.072 -12.339 1.061 1.00 0.00 O ATOM 64 CB ALA A 7 2.212 -15.408 1.254 1.00 0.00 C ATOM 0 H ALA A 7 2.021 -15.948 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 7 1.021 -13.754 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.269 -14.981 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.400 -16.134 1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.153 -15.903 1.016 1.00 0.00 H new ATOM 70 N LEU A 8 4.193 -13.574 -0.369 1.00 0.00 N ATOM 71 CA LEU A 8 5.386 -12.671 -0.305 1.00 0.00 C ATOM 72 C LEU A 8 5.144 -11.387 -1.108 1.00 0.00 C ATOM 73 O LEU A 8 5.417 -10.304 -0.625 1.00 0.00 O ATOM 74 CB LEU A 8 6.622 -13.399 -0.865 1.00 0.00 C ATOM 75 CG LEU A 8 6.727 -14.826 -0.289 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.074 -15.438 -0.704 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.627 -14.801 1.249 1.00 0.00 C ATOM 0 H LEU A 8 4.293 -14.376 -0.992 1.00 0.00 H new ATOM 0 HA LEU A 8 5.556 -12.404 0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.561 -13.445 -1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.523 -12.836 -0.620 1.00 0.00 H new ATOM 0 HG LEU A 8 5.905 -15.426 -0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.155 -16.447 -0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.137 -15.476 -1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.887 -14.825 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.703 -15.817 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.437 -14.196 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.670 -14.372 1.544 1.00 0.00 H new ATOM 89 N PHE A 9 4.596 -11.475 -2.298 1.00 0.00 N ATOM 90 CA PHE A 9 4.323 -10.197 -3.028 1.00 0.00 C ATOM 91 C PHE A 9 3.285 -9.423 -2.207 1.00 0.00 C ATOM 92 O PHE A 9 3.432 -8.236 -2.001 1.00 0.00 O ATOM 93 CB PHE A 9 3.773 -10.430 -4.440 1.00 0.00 C ATOM 94 CG PHE A 9 4.839 -11.084 -5.296 1.00 0.00 C ATOM 95 CD1 PHE A 9 4.938 -12.480 -5.349 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.727 -10.293 -6.038 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.924 -13.084 -6.141 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.712 -10.898 -6.829 1.00 0.00 C ATOM 99 CZ PHE A 9 6.809 -12.292 -6.879 1.00 0.00 C ATOM 0 H PHE A 9 4.336 -12.337 -2.778 1.00 0.00 H new ATOM 0 HA PHE A 9 5.258 -9.648 -3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.887 -11.063 -4.397 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.466 -9.483 -4.883 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.254 -13.092 -4.779 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.652 -9.216 -6.000 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.000 -14.161 -6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.396 -10.288 -7.400 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.569 -12.758 -7.489 1.00 0.00 H new ATOM 109 N LEU A 10 2.231 -10.045 -1.753 1.00 0.00 N ATOM 110 CA LEU A 10 1.203 -9.288 -0.979 1.00 0.00 C ATOM 111 C LEU A 10 1.854 -8.587 0.229 1.00 0.00 C ATOM 112 O LEU A 10 1.588 -7.438 0.517 1.00 0.00 O ATOM 113 CB LEU A 10 0.110 -10.286 -0.511 1.00 0.00 C ATOM 114 CG LEU A 10 -1.268 -9.604 -0.408 1.00 0.00 C ATOM 115 CD1 LEU A 10 -2.280 -10.608 0.155 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.189 -8.370 0.511 1.00 0.00 C ATOM 0 H LEU A 10 2.037 -11.038 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 10 0.753 -8.519 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.053 -11.120 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.385 -10.701 0.458 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.583 -9.276 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.259 -10.134 0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.345 -11.470 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.957 -10.935 1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.170 -7.899 0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.870 -8.678 1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.471 -7.658 0.104 1.00 0.00 H new ATOM 128 N GLY A 11 2.692 -9.284 0.943 1.00 0.00 N ATOM 129 CA GLY A 11 3.346 -8.686 2.142 1.00 0.00 C ATOM 130 C GLY A 11 4.041 -7.358 1.809 1.00 0.00 C ATOM 131 O GLY A 11 3.898 -6.396 2.538 1.00 0.00 O ATOM 0 H GLY A 11 2.955 -10.250 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.599 -8.521 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.076 -9.387 2.546 1.00 0.00 H new ATOM 135 N PHE A 12 4.813 -7.275 0.751 1.00 0.00 N ATOM 136 CA PHE A 12 5.531 -5.992 0.429 1.00 0.00 C ATOM 137 C PHE A 12 4.690 -5.038 -0.432 1.00 0.00 C ATOM 138 O PHE A 12 4.760 -3.836 -0.268 1.00 0.00 O ATOM 139 CB PHE A 12 6.830 -6.286 -0.334 1.00 0.00 C ATOM 140 CG PHE A 12 7.635 -5.008 -0.490 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.405 -4.165 -1.587 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.605 -4.667 0.462 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.145 -2.985 -1.730 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.344 -3.486 0.317 1.00 0.00 C ATOM 145 CZ PHE A 12 9.112 -2.646 -0.778 1.00 0.00 C ATOM 0 H PHE A 12 4.979 -8.038 0.095 1.00 0.00 H new ATOM 0 HA PHE A 12 5.733 -5.512 1.387 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.416 -7.033 0.202 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.600 -6.704 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.657 -4.426 -2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.783 -5.315 1.308 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.969 -2.336 -2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.093 -3.224 1.050 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.681 -1.734 -0.888 1.00 0.00 H new ATOM 155 N LEU A 13 3.899 -5.542 -1.341 1.00 0.00 N ATOM 156 CA LEU A 13 3.072 -4.627 -2.185 1.00 0.00 C ATOM 157 C LEU A 13 2.100 -3.862 -1.273 1.00 0.00 C ATOM 158 O LEU A 13 1.514 -2.872 -1.665 1.00 0.00 O ATOM 159 CB LEU A 13 2.290 -5.458 -3.241 1.00 0.00 C ATOM 160 CG LEU A 13 3.106 -5.659 -4.555 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.075 -4.387 -5.427 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.573 -6.046 -4.251 1.00 0.00 C ATOM 0 H LEU A 13 3.789 -6.537 -1.536 1.00 0.00 H new ATOM 0 HA LEU A 13 3.710 -3.916 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.037 -6.431 -2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.350 -4.956 -3.472 1.00 0.00 H new ATOM 0 HG LEU A 13 2.636 -6.475 -5.104 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.652 -4.555 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.044 -4.151 -5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.508 -3.555 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.116 -6.179 -5.187 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.044 -5.255 -3.667 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.594 -6.977 -3.684 1.00 0.00 H new ATOM 174 N GLY A 14 1.930 -4.315 -0.057 1.00 0.00 N ATOM 175 CA GLY A 14 1.003 -3.625 0.894 1.00 0.00 C ATOM 176 C GLY A 14 1.736 -2.470 1.584 1.00 0.00 C ATOM 177 O GLY A 14 1.166 -1.727 2.358 1.00 0.00 O ATOM 0 H GLY A 14 2.397 -5.139 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.132 -3.247 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.637 -4.333 1.638 1.00 0.00 H new ATOM 181 N ALA A 15 2.997 -2.297 1.274 1.00 0.00 N ATOM 182 CA ALA A 15 3.793 -1.173 1.863 1.00 0.00 C ATOM 183 C ALA A 15 3.649 0.054 0.957 1.00 0.00 C ATOM 184 O ALA A 15 3.585 1.183 1.399 1.00 0.00 O ATOM 185 CB ALA A 15 5.267 -1.582 1.934 1.00 0.00 C ATOM 0 H ALA A 15 3.516 -2.894 0.630 1.00 0.00 H new ATOM 0 HA ALA A 15 3.433 -0.942 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.851 -0.767 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.369 -2.469 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.632 -1.802 0.931 1.00 0.00 H new ATOM 191 N ALA A 16 3.645 -0.198 -0.323 1.00 0.00 N ATOM 192 CA ALA A 16 3.558 0.891 -1.338 1.00 0.00 C ATOM 193 C ALA A 16 2.247 1.668 -1.209 1.00 0.00 C ATOM 194 O ALA A 16 2.238 2.882 -1.219 1.00 0.00 O ATOM 195 CB ALA A 16 3.676 0.229 -2.713 1.00 0.00 C ATOM 0 H ALA A 16 3.700 -1.137 -0.718 1.00 0.00 H new ATOM 0 HA ALA A 16 4.358 1.617 -1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.617 0.991 -3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.631 -0.291 -2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.863 -0.486 -2.844 1.00 0.00 H new ATOM 201 N GLY A 17 1.138 0.988 -1.105 1.00 0.00 N ATOM 202 CA GLY A 17 -0.162 1.708 -0.996 1.00 0.00 C ATOM 203 C GLY A 17 -0.259 2.483 0.320 1.00 0.00 C ATOM 204 O GLY A 17 -0.812 3.562 0.398 1.00 0.00 O ATOM 0 H GLY A 17 1.076 -0.030 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.271 2.396 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.983 0.994 -1.061 1.00 0.00 H new ATOM 208 N SER A 18 0.243 1.881 1.362 1.00 0.00 N ATOM 209 CA SER A 18 0.175 2.474 2.729 1.00 0.00 C ATOM 210 C SER A 18 1.096 3.686 2.893 1.00 0.00 C ATOM 211 O SER A 18 0.890 4.541 3.732 1.00 0.00 O ATOM 212 CB SER A 18 0.658 1.399 3.701 1.00 0.00 C ATOM 213 OG SER A 18 -0.161 0.246 3.571 1.00 0.00 O ATOM 0 H SER A 18 0.711 0.976 1.322 1.00 0.00 H new ATOM 0 HA SER A 18 -0.848 2.803 2.913 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.698 1.146 3.494 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.619 1.773 4.724 1.00 0.00 H new ATOM 0 HG SER A 18 0.242 -0.371 2.925 1.00 0.00 H new ATOM 219 N THR A 19 2.118 3.748 2.081 1.00 0.00 N ATOM 220 CA THR A 19 3.100 4.877 2.133 1.00 0.00 C ATOM 221 C THR A 19 2.617 6.011 1.227 1.00 0.00 C ATOM 222 O THR A 19 2.752 7.177 1.541 1.00 0.00 O ATOM 223 CB THR A 19 4.449 4.345 1.643 1.00 0.00 C ATOM 224 OG1 THR A 19 4.813 3.206 2.408 1.00 0.00 O ATOM 225 CG2 THR A 19 5.513 5.432 1.801 1.00 0.00 C ATOM 0 H THR A 19 2.320 3.048 1.367 1.00 0.00 H new ATOM 0 HA THR A 19 3.197 5.263 3.148 1.00 0.00 H new ATOM 0 HB THR A 19 4.372 4.066 0.592 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.697 2.397 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.474 5.054 1.452 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.231 6.305 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.593 5.713 2.851 1.00 0.00 H new ATOM 233 N MET A 20 2.069 5.668 0.092 1.00 0.00 N ATOM 234 CA MET A 20 1.580 6.693 -0.876 1.00 0.00 C ATOM 235 C MET A 20 0.244 7.264 -0.400 1.00 0.00 C ATOM 236 O MET A 20 -0.218 8.280 -0.880 1.00 0.00 O ATOM 237 CB MET A 20 1.415 6.007 -2.236 1.00 0.00 C ATOM 238 CG MET A 20 1.093 7.050 -3.310 1.00 0.00 C ATOM 239 SD MET A 20 1.113 6.260 -4.939 1.00 0.00 S ATOM 240 CE MET A 20 0.307 7.600 -5.851 1.00 0.00 C ATOM 0 H MET A 20 1.937 4.703 -0.211 1.00 0.00 H new ATOM 0 HA MET A 20 2.288 7.518 -0.954 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.329 5.473 -2.497 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.617 5.266 -2.185 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.116 7.494 -3.121 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.822 7.859 -3.277 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.214 7.321 -6.901 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.684 7.779 -5.434 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.905 8.508 -5.768 1.00 0.00 H new ATOM 250 N GLY A 21 -0.378 6.620 0.551 1.00 0.00 N ATOM 251 CA GLY A 21 -1.685 7.121 1.074 1.00 0.00 C ATOM 252 C GLY A 21 -1.441 8.295 2.024 1.00 0.00 C ATOM 253 O GLY A 21 -2.272 9.169 2.173 1.00 0.00 O ATOM 0 H GLY A 21 -0.037 5.765 0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.323 7.435 0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.210 6.321 1.596 1.00 0.00 H new ATOM 257 N ALA A 22 -0.307 8.320 2.672 1.00 0.00 N ATOM 258 CA ALA A 22 -0.008 9.436 3.617 1.00 0.00 C ATOM 259 C ALA A 22 0.263 10.718 2.829 1.00 0.00 C ATOM 260 O ALA A 22 -0.022 11.808 3.284 1.00 0.00 O ATOM 261 CB ALA A 22 1.228 9.079 4.447 1.00 0.00 C ATOM 0 H ALA A 22 0.426 7.616 2.588 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.862 9.591 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.449 9.892 5.138 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.037 8.166 5.010 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.079 8.925 3.784 1.00 0.00 H new ATOM 267 N ALA A 23 0.813 10.600 1.650 1.00 0.00 N ATOM 268 CA ALA A 23 1.103 11.815 0.834 1.00 0.00 C ATOM 269 C ALA A 23 -0.210 12.418 0.335 1.00 0.00 C ATOM 270 O ALA A 23 -0.226 13.426 -0.343 1.00 0.00 O ATOM 271 CB ALA A 23 1.972 11.430 -0.362 1.00 0.00 C ATOM 0 H ALA A 23 1.074 9.714 1.216 1.00 0.00 H new ATOM 0 HA ALA A 23 1.630 12.546 1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.184 12.317 -0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.908 10.999 -0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.445 10.699 -0.975 1.00 0.00 H new ATOM 277 N SER A 24 -1.313 11.806 0.670 1.00 0.00 N ATOM 278 CA SER A 24 -2.639 12.334 0.223 1.00 0.00 C ATOM 279 C SER A 24 -3.058 13.492 1.132 1.00 0.00 C ATOM 280 O SER A 24 -4.198 13.587 1.543 1.00 0.00 O ATOM 281 CB SER A 24 -3.681 11.220 0.310 1.00 0.00 C ATOM 282 OG SER A 24 -3.910 10.895 1.674 1.00 0.00 O ATOM 0 H SER A 24 -1.356 10.959 1.237 1.00 0.00 H new ATOM 0 HA SER A 24 -2.564 12.687 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.611 11.539 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.335 10.340 -0.232 1.00 0.00 H new ATOM 0 HG SER A 24 -3.089 10.529 2.065 1.00 0.00 H new ATOM 288 N MET A 25 -2.144 14.369 1.448 1.00 0.00 N ATOM 289 CA MET A 25 -2.478 15.528 2.333 1.00 0.00 C ATOM 290 C MET A 25 -3.190 15.033 3.597 1.00 0.00 C ATOM 291 O MET A 25 -4.399 14.919 3.636 1.00 0.00 O ATOM 292 CB MET A 25 -3.394 16.506 1.580 1.00 0.00 C ATOM 293 CG MET A 25 -2.638 17.142 0.405 1.00 0.00 C ATOM 294 SD MET A 25 -2.384 15.909 -0.897 1.00 0.00 S ATOM 295 CE MET A 25 -1.370 16.936 -1.986 1.00 0.00 C ATOM 0 H MET A 25 -1.175 14.335 1.131 1.00 0.00 H new ATOM 0 HA MET A 25 -1.556 16.036 2.616 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.276 15.981 1.213 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.745 17.283 2.259 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.202 17.988 0.013 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.677 17.529 0.745 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.093 16.364 -2.872 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.936 17.818 -2.286 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.468 17.246 -1.458 1.00 0.00 H new ATOM 305 N THR A 26 -2.448 14.737 4.630 1.00 0.00 N ATOM 306 CA THR A 26 -3.081 14.250 5.890 1.00 0.00 C ATOM 307 C THR A 26 -3.855 15.393 6.549 1.00 0.00 C ATOM 308 O THR A 26 -4.350 15.265 7.651 1.00 0.00 O ATOM 309 CB THR A 26 -1.993 13.755 6.847 1.00 0.00 C ATOM 310 OG1 THR A 26 -1.118 14.828 7.162 1.00 0.00 O ATOM 311 CG2 THR A 26 -1.203 12.626 6.183 1.00 0.00 C ATOM 0 H THR A 26 -1.431 14.811 4.656 1.00 0.00 H new ATOM 0 HA THR A 26 -3.765 13.433 5.660 1.00 0.00 H new ATOM 0 HB THR A 26 -2.454 13.383 7.762 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.422 14.513 7.776 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.429 12.274 6.865 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.876 11.803 5.943 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.740 12.995 5.268 1.00 0.00 H new ATOM 319 N LEU A 27 -3.967 16.510 5.884 1.00 0.00 N ATOM 320 CA LEU A 27 -4.712 17.659 6.474 1.00 0.00 C ATOM 321 C LEU A 27 -6.157 17.227 6.746 1.00 0.00 C ATOM 322 O LEU A 27 -6.519 16.902 7.860 1.00 0.00 O ATOM 323 CB LEU A 27 -4.692 18.845 5.486 1.00 0.00 C ATOM 324 CG LEU A 27 -3.337 19.574 5.540 1.00 0.00 C ATOM 325 CD1 LEU A 27 -2.184 18.586 5.288 1.00 0.00 C ATOM 326 CD2 LEU A 27 -3.322 20.673 4.471 1.00 0.00 C ATOM 0 H LEU A 27 -3.575 16.677 4.957 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.244 17.968 7.408 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.877 18.485 4.474 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.495 19.541 5.729 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.203 20.014 6.528 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.233 19.118 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.198 17.808 6.051 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.303 18.132 4.304 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.366 21.196 4.500 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.461 20.225 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.129 21.380 4.665 1.00 0.00 H new ATOM 338 N THR A 28 -6.987 17.220 5.735 1.00 0.00 N ATOM 339 CA THR A 28 -8.409 16.810 5.930 1.00 0.00 C ATOM 340 C THR A 28 -9.047 16.529 4.567 1.00 0.00 C ATOM 341 O THR A 28 -10.017 15.806 4.463 1.00 0.00 O ATOM 342 CB THR A 28 -9.176 17.937 6.628 1.00 0.00 C ATOM 343 OG1 THR A 28 -8.505 18.291 7.829 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.596 17.473 6.952 1.00 0.00 C ATOM 0 H THR A 28 -6.740 17.481 4.780 1.00 0.00 H new ATOM 0 HA THR A 28 -8.447 15.911 6.545 1.00 0.00 H new ATOM 0 HB THR A 28 -9.224 18.803 5.968 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.019 17.513 8.174 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.138 18.278 7.448 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.111 17.205 6.029 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.554 16.605 7.610 1.00 0.00 H new ATOM 352 N VAL A 29 -8.507 17.093 3.522 1.00 0.00 N ATOM 353 CA VAL A 29 -9.082 16.856 2.167 1.00 0.00 C ATOM 354 C VAL A 29 -9.061 15.358 1.859 1.00 0.00 C ATOM 355 O VAL A 29 -8.184 14.638 2.290 1.00 0.00 O ATOM 356 CB VAL A 29 -8.258 17.610 1.119 1.00 0.00 C ATOM 357 CG1 VAL A 29 -8.402 19.117 1.342 1.00 0.00 C ATOM 358 CG2 VAL A 29 -6.780 17.220 1.239 1.00 0.00 C ATOM 0 H VAL A 29 -7.693 17.707 3.547 1.00 0.00 H new ATOM 0 HA VAL A 29 -10.111 17.216 2.142 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.621 17.349 0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.815 19.653 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.451 19.400 1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.043 19.373 2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.199 17.760 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.416 17.475 2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.672 16.147 1.077 1.00 0.00 H new ATOM 368 N GLN A 30 -10.022 14.882 1.113 1.00 0.00 N ATOM 369 CA GLN A 30 -10.055 13.431 0.780 1.00 0.00 C ATOM 370 C GLN A 30 -8.868 13.088 -0.129 1.00 0.00 C ATOM 371 O GLN A 30 -7.773 12.847 0.335 1.00 0.00 O ATOM 372 CB GLN A 30 -11.368 13.102 0.063 1.00 0.00 C ATOM 373 CG GLN A 30 -12.542 13.320 1.019 1.00 0.00 C ATOM 374 CD GLN A 30 -13.857 13.094 0.274 1.00 0.00 C ATOM 375 OE1 GLN A 30 -13.889 13.091 -0.941 1.00 0.00 O ATOM 376 NE2 GLN A 30 -14.954 12.903 0.955 1.00 0.00 N ATOM 0 H GLN A 30 -10.784 15.435 0.721 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.988 12.844 1.696 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.481 13.733 -0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.356 12.069 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.468 12.635 1.864 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.511 14.331 1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.928 12.905 1.975 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.837 12.751 0.467 1.00 0.00 H new ATOM 385 N ALA A 31 -9.078 13.065 -1.419 1.00 0.00 N ATOM 386 CA ALA A 31 -7.962 12.739 -2.351 1.00 0.00 C ATOM 387 C ALA A 31 -8.408 13.003 -3.792 1.00 0.00 C ATOM 388 O ALA A 31 -9.585 13.060 -4.085 1.00 0.00 O ATOM 389 CB ALA A 31 -7.583 11.264 -2.199 1.00 0.00 C ATOM 0 H ALA A 31 -9.974 13.258 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.099 13.362 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.767 11.026 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.266 11.073 -1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.446 10.641 -2.434 1.00 0.00 H new TER 395 ALA A 31