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 95:sc= 1.28 USER MOD Single : A 19 THR OG1 : rot 71:sc= 1.09 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -53:sc= 0.754 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 1.121 -19.280 2.521 1.00 0.00 N ATOM 2 CA ALA A 2 0.873 -20.707 2.170 1.00 0.00 C ATOM 3 C ALA A 2 0.044 -20.782 0.884 1.00 0.00 C ATOM 4 O ALA A 2 -0.375 -19.775 0.351 1.00 0.00 O ATOM 5 CB ALA A 2 0.111 -21.387 3.309 1.00 0.00 C ATOM 0 HA ALA A 2 1.826 -21.214 2.017 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.071 -22.431 3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.702 -21.335 4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.842 -20.880 3.463 1.00 0.00 H new ATOM 11 N VAL A 3 -0.178 -21.970 0.381 1.00 0.00 N ATOM 12 CA VAL A 3 -0.972 -22.150 -0.878 1.00 0.00 C ATOM 13 C VAL A 3 -0.272 -21.463 -2.061 1.00 0.00 C ATOM 14 O VAL A 3 -0.593 -21.702 -3.208 1.00 0.00 O ATOM 15 CB VAL A 3 -2.392 -21.584 -0.694 1.00 0.00 C ATOM 16 CG1 VAL A 3 -3.300 -22.053 -1.840 1.00 0.00 C ATOM 17 CG2 VAL A 3 -2.968 -22.079 0.637 1.00 0.00 C ATOM 0 H VAL A 3 0.162 -22.838 0.795 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.044 -23.216 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.343 -20.495 -0.697 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.302 -21.647 -1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.896 -21.704 -2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.347 -23.142 -1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.973 -21.679 0.769 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.008 -23.168 0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.333 -21.742 1.456 1.00 0.00 H new ATOM 27 N GLY A 4 0.692 -20.629 -1.795 1.00 0.00 N ATOM 28 CA GLY A 4 1.427 -19.943 -2.889 1.00 0.00 C ATOM 29 C GLY A 4 2.350 -18.860 -2.327 1.00 0.00 C ATOM 30 O GLY A 4 2.098 -18.279 -1.291 1.00 0.00 O ATOM 0 H GLY A 4 1.005 -20.391 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.012 -20.670 -3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.718 -19.497 -3.586 1.00 0.00 H new ATOM 34 N ILE A 5 3.406 -18.574 -3.032 1.00 0.00 N ATOM 35 CA ILE A 5 4.355 -17.513 -2.595 1.00 0.00 C ATOM 36 C ILE A 5 3.651 -16.158 -2.715 1.00 0.00 C ATOM 37 O ILE A 5 4.166 -15.133 -2.313 1.00 0.00 O ATOM 38 CB ILE A 5 5.614 -17.607 -3.473 1.00 0.00 C ATOM 39 CG1 ILE A 5 6.298 -18.966 -3.231 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.582 -16.461 -3.130 1.00 0.00 C ATOM 41 CD1 ILE A 5 7.385 -19.198 -4.286 1.00 0.00 C ATOM 0 H ILE A 5 3.656 -19.037 -3.906 1.00 0.00 H new ATOM 0 HA ILE A 5 4.662 -17.635 -1.556 1.00 0.00 H new ATOM 0 HB ILE A 5 5.333 -17.523 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.736 -18.990 -2.233 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.560 -19.767 -3.274 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.471 -16.536 -3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.091 -15.504 -3.309 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.871 -16.530 -2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.864 -20.161 -4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.935 -19.194 -5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.130 -18.405 -4.222 1.00 0.00 H new ATOM 53 N GLY A 6 2.458 -16.168 -3.263 1.00 0.00 N ATOM 54 CA GLY A 6 1.669 -14.899 -3.424 1.00 0.00 C ATOM 55 C GLY A 6 1.718 -14.119 -2.106 1.00 0.00 C ATOM 56 O GLY A 6 1.587 -12.911 -2.067 1.00 0.00 O ATOM 0 H GLY A 6 1.992 -17.007 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.082 -14.298 -4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.637 -15.127 -3.690 1.00 0.00 H new ATOM 60 N ALA A 7 1.908 -14.827 -1.029 1.00 0.00 N ATOM 61 CA ALA A 7 1.974 -14.201 0.323 1.00 0.00 C ATOM 62 C ALA A 7 3.160 -13.240 0.415 1.00 0.00 C ATOM 63 O ALA A 7 3.132 -12.264 1.140 1.00 0.00 O ATOM 64 CB ALA A 7 2.224 -15.324 1.330 1.00 0.00 C ATOM 0 H ALA A 7 2.023 -15.840 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 7 1.049 -13.658 0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.279 -14.906 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.408 -16.045 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.164 -15.823 1.093 1.00 0.00 H new ATOM 70 N LEU A 8 4.209 -13.518 -0.310 1.00 0.00 N ATOM 71 CA LEU A 8 5.421 -12.645 -0.277 1.00 0.00 C ATOM 72 C LEU A 8 5.182 -11.374 -1.100 1.00 0.00 C ATOM 73 O LEU A 8 5.449 -10.282 -0.637 1.00 0.00 O ATOM 74 CB LEU A 8 6.612 -13.436 -0.854 1.00 0.00 C ATOM 75 CG LEU A 8 7.861 -12.544 -1.027 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.190 -11.804 0.285 1.00 0.00 C ATOM 77 CD2 LEU A 8 9.049 -13.429 -1.429 1.00 0.00 C ATOM 0 H LEU A 8 4.280 -14.323 -0.932 1.00 0.00 H new ATOM 0 HA LEU A 8 5.635 -12.350 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.849 -14.270 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.333 -13.862 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 8 7.664 -11.801 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.073 -11.182 0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.346 -11.176 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.384 -12.531 1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.938 -12.810 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.230 -14.171 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.824 -13.935 -2.368 1.00 0.00 H new ATOM 89 N PHE A 9 4.640 -11.490 -2.292 1.00 0.00 N ATOM 90 CA PHE A 9 4.371 -10.231 -3.056 1.00 0.00 C ATOM 91 C PHE A 9 3.334 -9.428 -2.255 1.00 0.00 C ATOM 92 O PHE A 9 3.494 -8.240 -2.066 1.00 0.00 O ATOM 93 CB PHE A 9 3.825 -10.519 -4.472 1.00 0.00 C ATOM 94 CG PHE A 9 3.955 -9.292 -5.360 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.221 -8.897 -5.808 1.00 0.00 C ATOM 96 CD2 PHE A 9 2.819 -8.561 -5.747 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.356 -7.775 -6.635 1.00 0.00 C ATOM 98 CE2 PHE A 9 2.956 -7.441 -6.575 1.00 0.00 C ATOM 99 CZ PHE A 9 4.225 -7.049 -7.020 1.00 0.00 C ATOM 0 H PHE A 9 4.382 -12.363 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 9 5.301 -9.677 -3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.370 -11.353 -4.914 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.779 -10.819 -4.409 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.096 -9.459 -5.515 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.840 -8.863 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.335 -7.470 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.083 -6.879 -6.871 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.330 -6.186 -7.661 1.00 0.00 H new ATOM 109 N LEU A 10 2.269 -10.034 -1.797 1.00 0.00 N ATOM 110 CA LEU A 10 1.242 -9.251 -1.041 1.00 0.00 C ATOM 111 C LEU A 10 1.866 -8.572 0.182 1.00 0.00 C ATOM 112 O LEU A 10 1.585 -7.428 0.480 1.00 0.00 O ATOM 113 CB LEU A 10 0.118 -10.194 -0.581 1.00 0.00 C ATOM 114 CG LEU A 10 -0.614 -10.818 -1.802 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.344 -12.096 -1.369 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.646 -9.834 -2.388 1.00 0.00 C ATOM 0 H LEU A 10 2.066 -11.027 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 10 0.839 -8.481 -1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.534 -10.985 0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.595 -9.645 0.034 1.00 0.00 H new ATOM 0 HG LEU A 10 0.132 -11.047 -2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.856 -12.531 -2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.622 -12.812 -0.976 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.073 -11.854 -0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.144 -10.295 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.385 -9.586 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.139 -8.925 -2.711 1.00 0.00 H new ATOM 128 N GLY A 11 2.691 -9.275 0.904 1.00 0.00 N ATOM 129 CA GLY A 11 3.313 -8.683 2.124 1.00 0.00 C ATOM 130 C GLY A 11 4.015 -7.359 1.798 1.00 0.00 C ATOM 131 O GLY A 11 3.880 -6.398 2.527 1.00 0.00 O ATOM 0 H GLY A 11 2.964 -10.237 0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.547 -8.516 2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.032 -9.385 2.547 1.00 0.00 H new ATOM 135 N PHE A 12 4.781 -7.282 0.738 1.00 0.00 N ATOM 136 CA PHE A 12 5.504 -6.007 0.413 1.00 0.00 C ATOM 137 C PHE A 12 4.655 -5.049 -0.436 1.00 0.00 C ATOM 138 O PHE A 12 4.742 -3.847 -0.283 1.00 0.00 O ATOM 139 CB PHE A 12 6.785 -6.317 -0.371 1.00 0.00 C ATOM 140 CG PHE A 12 7.586 -5.043 -0.576 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.363 -4.245 -1.706 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.552 -4.662 0.368 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.101 -3.071 -1.892 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.289 -3.487 0.180 1.00 0.00 C ATOM 145 CZ PHE A 12 9.065 -2.693 -0.950 1.00 0.00 C ATOM 0 H PHE A 12 4.939 -8.046 0.081 1.00 0.00 H new ATOM 0 HA PHE A 12 5.728 -5.526 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.384 -7.051 0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.534 -6.758 -1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.621 -4.537 -2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.727 -5.275 1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.927 -2.456 -2.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.031 -3.193 0.908 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.636 -1.788 -1.096 1.00 0.00 H new ATOM 155 N LEU A 13 3.838 -5.552 -1.322 1.00 0.00 N ATOM 156 CA LEU A 13 3.005 -4.633 -2.155 1.00 0.00 C ATOM 157 C LEU A 13 2.061 -3.849 -1.226 1.00 0.00 C ATOM 158 O LEU A 13 1.522 -2.821 -1.585 1.00 0.00 O ATOM 159 CB LEU A 13 2.204 -5.472 -3.192 1.00 0.00 C ATOM 160 CG LEU A 13 2.026 -4.723 -4.541 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.334 -3.369 -4.318 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.393 -4.515 -5.253 1.00 0.00 C ATOM 0 H LEU A 13 3.711 -6.547 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 13 3.631 -3.925 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.719 -6.417 -3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.224 -5.715 -2.781 1.00 0.00 H new ATOM 0 HG LEU A 13 1.397 -5.339 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.218 -2.858 -5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.353 -3.531 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.940 -2.756 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.237 -3.988 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.051 -3.927 -4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.851 -5.484 -5.451 1.00 0.00 H new ATOM 174 N GLY A 14 1.863 -4.327 -0.026 1.00 0.00 N ATOM 175 CA GLY A 14 0.964 -3.625 0.941 1.00 0.00 C ATOM 176 C GLY A 14 1.715 -2.475 1.614 1.00 0.00 C ATOM 177 O GLY A 14 1.161 -1.722 2.390 1.00 0.00 O ATOM 0 H GLY A 14 2.289 -5.182 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.086 -3.242 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.607 -4.327 1.694 1.00 0.00 H new ATOM 181 N ALA A 15 2.973 -2.315 1.287 1.00 0.00 N ATOM 182 CA ALA A 15 3.786 -1.193 1.857 1.00 0.00 C ATOM 183 C ALA A 15 3.641 0.023 0.942 1.00 0.00 C ATOM 184 O ALA A 15 3.582 1.158 1.373 1.00 0.00 O ATOM 185 CB ALA A 15 5.255 -1.612 1.915 1.00 0.00 C ATOM 0 H ALA A 15 3.479 -2.921 0.641 1.00 0.00 H new ATOM 0 HA ALA A 15 3.441 -0.950 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.850 -0.798 2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.357 -2.494 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.607 -1.843 0.910 1.00 0.00 H new ATOM 191 N ALA A 16 3.626 -0.239 -0.336 1.00 0.00 N ATOM 192 CA ALA A 16 3.535 0.840 -1.359 1.00 0.00 C ATOM 193 C ALA A 16 2.227 1.621 -1.225 1.00 0.00 C ATOM 194 O ALA A 16 2.223 2.836 -1.237 1.00 0.00 O ATOM 195 CB ALA A 16 3.638 0.166 -2.729 1.00 0.00 C ATOM 0 H ALA A 16 3.674 -1.181 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 16 4.339 1.564 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.576 0.922 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.590 -0.358 -2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.821 -0.546 -2.846 1.00 0.00 H new ATOM 201 N GLY A 17 1.116 0.947 -1.113 1.00 0.00 N ATOM 202 CA GLY A 17 -0.182 1.671 -0.997 1.00 0.00 C ATOM 203 C GLY A 17 -0.265 2.447 0.319 1.00 0.00 C ATOM 204 O GLY A 17 -0.803 3.534 0.399 1.00 0.00 O ATOM 0 H GLY A 17 1.050 -0.071 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.295 2.358 -1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.005 0.959 -1.055 1.00 0.00 H new ATOM 208 N SER A 18 0.234 1.838 1.358 1.00 0.00 N ATOM 209 CA SER A 18 0.179 2.429 2.726 1.00 0.00 C ATOM 210 C SER A 18 1.117 3.629 2.886 1.00 0.00 C ATOM 211 O SER A 18 0.926 4.487 3.724 1.00 0.00 O ATOM 212 CB SER A 18 0.652 1.348 3.695 1.00 0.00 C ATOM 213 OG SER A 18 -0.189 0.210 3.574 1.00 0.00 O ATOM 0 H SER A 18 0.692 0.927 1.314 1.00 0.00 H new ATOM 0 HA SER A 18 -0.839 2.769 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.685 1.076 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.629 1.725 4.718 1.00 0.00 H new ATOM 0 HG SER A 18 0.211 -0.427 2.947 1.00 0.00 H new ATOM 219 N THR A 19 2.136 3.678 2.067 1.00 0.00 N ATOM 220 CA THR A 19 3.130 4.794 2.113 1.00 0.00 C ATOM 221 C THR A 19 2.658 5.932 1.206 1.00 0.00 C ATOM 222 O THR A 19 2.801 7.098 1.517 1.00 0.00 O ATOM 223 CB THR A 19 4.473 4.250 1.618 1.00 0.00 C ATOM 224 OG1 THR A 19 4.819 3.096 2.371 1.00 0.00 O ATOM 225 CG2 THR A 19 5.555 5.315 1.788 1.00 0.00 C ATOM 0 H THR A 19 2.325 2.976 1.352 1.00 0.00 H new ATOM 0 HA THR A 19 3.233 5.178 3.128 1.00 0.00 H new ATOM 0 HB THR A 19 4.391 3.987 0.563 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.225 2.356 2.127 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.509 4.924 1.435 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.289 6.200 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.640 5.582 2.841 1.00 0.00 H new ATOM 233 N MET A 20 2.110 5.590 0.069 1.00 0.00 N ATOM 234 CA MET A 20 1.629 6.616 -0.901 1.00 0.00 C ATOM 235 C MET A 20 0.293 7.192 -0.433 1.00 0.00 C ATOM 236 O MET A 20 -0.407 7.850 -1.176 1.00 0.00 O ATOM 237 CB MET A 20 1.465 5.930 -2.263 1.00 0.00 C ATOM 238 CG MET A 20 2.829 5.457 -2.777 1.00 0.00 C ATOM 239 SD MET A 20 3.829 6.891 -3.251 1.00 0.00 S ATOM 240 CE MET A 20 5.247 5.973 -3.900 1.00 0.00 C ATOM 0 H MET A 20 1.974 4.625 -0.233 1.00 0.00 H new ATOM 0 HA MET A 20 2.342 7.437 -0.975 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.786 5.082 -2.173 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.018 6.622 -2.977 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.341 4.883 -2.005 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.697 4.794 -3.632 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.003 6.674 -4.255 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.671 5.352 -3.111 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.923 5.339 -4.726 1.00 0.00 H new ATOM 250 N GLY A 21 -0.066 6.951 0.799 1.00 0.00 N ATOM 251 CA GLY A 21 -1.357 7.485 1.324 1.00 0.00 C ATOM 252 C GLY A 21 -1.241 8.997 1.525 1.00 0.00 C ATOM 253 O GLY A 21 -2.217 9.675 1.775 1.00 0.00 O ATOM 0 H GLY A 21 0.480 6.406 1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.165 7.261 0.628 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.606 7.000 2.268 1.00 0.00 H new ATOM 257 N ALA A 22 -0.054 9.531 1.418 1.00 0.00 N ATOM 258 CA ALA A 22 0.126 10.999 1.605 1.00 0.00 C ATOM 259 C ALA A 22 -0.466 11.741 0.405 1.00 0.00 C ATOM 260 O ALA A 22 -1.086 12.777 0.547 1.00 0.00 O ATOM 261 CB ALA A 22 1.617 11.320 1.713 1.00 0.00 C ATOM 0 H ALA A 22 0.799 9.013 1.209 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.382 11.314 2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.749 12.393 1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.042 10.791 2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.124 11.005 0.801 1.00 0.00 H new ATOM 267 N ALA A 23 -0.278 11.222 -0.778 1.00 0.00 N ATOM 268 CA ALA A 23 -0.831 11.898 -1.989 1.00 0.00 C ATOM 269 C ALA A 23 -2.352 11.755 -2.004 1.00 0.00 C ATOM 270 O ALA A 23 -3.013 12.137 -2.949 1.00 0.00 O ATOM 271 CB ALA A 23 -0.248 11.248 -3.243 1.00 0.00 C ATOM 0 H ALA A 23 0.235 10.359 -0.959 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.566 12.955 -1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.650 11.740 -4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.837 11.348 -3.234 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.514 10.191 -3.262 1.00 0.00 H new ATOM 277 N SER A 24 -2.913 11.204 -0.960 1.00 0.00 N ATOM 278 CA SER A 24 -4.397 11.028 -0.903 1.00 0.00 C ATOM 279 C SER A 24 -5.053 12.351 -0.504 1.00 0.00 C ATOM 280 O SER A 24 -6.074 12.376 0.155 1.00 0.00 O ATOM 281 CB SER A 24 -4.739 9.959 0.137 1.00 0.00 C ATOM 282 OG SER A 24 -6.137 9.697 0.097 1.00 0.00 O ATOM 0 H SER A 24 -2.407 10.867 -0.141 1.00 0.00 H new ATOM 0 HA SER A 24 -4.766 10.720 -1.881 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.180 9.046 -0.066 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.449 10.296 1.132 1.00 0.00 H new ATOM 0 HG SER A 24 -6.630 10.539 0.184 1.00 0.00 H new ATOM 288 N MET A 25 -4.474 13.453 -0.902 1.00 0.00 N ATOM 289 CA MET A 25 -5.059 14.785 -0.553 1.00 0.00 C ATOM 290 C MET A 25 -5.343 14.860 0.952 1.00 0.00 C ATOM 291 O MET A 25 -6.481 14.854 1.379 1.00 0.00 O ATOM 292 CB MET A 25 -6.364 14.984 -1.327 1.00 0.00 C ATOM 293 CG MET A 25 -6.087 14.879 -2.827 1.00 0.00 C ATOM 294 SD MET A 25 -7.647 15.002 -3.738 1.00 0.00 S ATOM 295 CE MET A 25 -6.930 15.255 -5.380 1.00 0.00 C ATOM 0 H MET A 25 -3.618 13.490 -1.456 1.00 0.00 H new ATOM 0 HA MET A 25 -4.348 15.567 -0.819 1.00 0.00 H new ATOM 0 HB2 MET A 25 -7.095 14.233 -1.028 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.793 15.958 -1.093 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.408 15.672 -3.139 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.596 13.932 -3.052 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.729 15.358 -6.114 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.322 16.160 -5.376 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.306 14.400 -5.640 1.00 0.00 H new ATOM 305 N THR A 26 -4.319 14.931 1.757 1.00 0.00 N ATOM 306 CA THR A 26 -4.531 15.008 3.230 1.00 0.00 C ATOM 307 C THR A 26 -5.188 16.348 3.578 1.00 0.00 C ATOM 308 O THR A 26 -6.003 16.859 2.835 1.00 0.00 O ATOM 309 CB THR A 26 -3.182 14.893 3.947 1.00 0.00 C ATOM 310 OG1 THR A 26 -2.376 16.017 3.620 1.00 0.00 O ATOM 311 CG2 THR A 26 -2.475 13.611 3.504 1.00 0.00 C ATOM 0 H THR A 26 -3.344 14.939 1.458 1.00 0.00 H new ATOM 0 HA THR A 26 -5.179 14.192 3.550 1.00 0.00 H new ATOM 0 HB THR A 26 -3.344 14.863 5.024 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.513 15.946 4.079 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.515 13.530 4.014 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.093 12.749 3.755 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.312 13.639 2.427 1.00 0.00 H new ATOM 319 N LEU A 27 -4.843 16.920 4.701 1.00 0.00 N ATOM 320 CA LEU A 27 -5.448 18.226 5.096 1.00 0.00 C ATOM 321 C LEU A 27 -6.976 18.099 5.116 1.00 0.00 C ATOM 322 O LEU A 27 -7.686 18.937 4.595 1.00 0.00 O ATOM 323 CB LEU A 27 -5.024 19.318 4.095 1.00 0.00 C ATOM 324 CG LEU A 27 -3.526 19.200 3.777 1.00 0.00 C ATOM 325 CD1 LEU A 27 -3.122 20.346 2.844 1.00 0.00 C ATOM 326 CD2 LEU A 27 -2.696 19.273 5.074 1.00 0.00 C ATOM 0 H LEU A 27 -4.167 16.539 5.363 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.099 18.501 6.091 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.605 19.225 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.238 20.303 4.510 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.336 18.241 3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.059 20.270 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.699 20.285 1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.320 21.300 3.333 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.636 19.188 4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.880 20.226 5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.984 18.457 5.737 1.00 0.00 H new ATOM 338 N THR A 28 -7.486 17.057 5.715 1.00 0.00 N ATOM 339 CA THR A 28 -8.965 16.877 5.767 1.00 0.00 C ATOM 340 C THR A 28 -9.578 17.958 6.660 1.00 0.00 C ATOM 341 O THR A 28 -8.899 18.580 7.453 1.00 0.00 O ATOM 342 CB THR A 28 -9.289 15.495 6.342 1.00 0.00 C ATOM 343 OG1 THR A 28 -8.864 15.436 7.696 1.00 0.00 O ATOM 344 CG2 THR A 28 -8.569 14.420 5.529 1.00 0.00 C ATOM 0 H THR A 28 -6.943 16.323 6.170 1.00 0.00 H new ATOM 0 HA THR A 28 -9.378 16.959 4.762 1.00 0.00 H new ATOM 0 HB THR A 28 -10.364 15.323 6.292 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.072 14.553 8.066 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.801 13.437 5.940 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.899 14.467 4.491 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.493 14.588 5.576 1.00 0.00 H new ATOM 352 N VAL A 29 -10.857 18.187 6.539 1.00 0.00 N ATOM 353 CA VAL A 29 -11.511 19.228 7.381 1.00 0.00 C ATOM 354 C VAL A 29 -11.366 18.856 8.857 1.00 0.00 C ATOM 355 O VAL A 29 -11.458 17.702 9.230 1.00 0.00 O ATOM 356 CB VAL A 29 -12.997 19.328 7.019 1.00 0.00 C ATOM 357 CG1 VAL A 29 -13.137 19.835 5.583 1.00 0.00 C ATOM 358 CG2 VAL A 29 -13.655 17.948 7.133 1.00 0.00 C ATOM 0 H VAL A 29 -11.477 17.698 5.893 1.00 0.00 H new ATOM 0 HA VAL A 29 -11.032 20.191 7.201 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.487 20.020 7.705 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -14.193 19.907 5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -12.675 20.818 5.498 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -12.643 19.142 4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -14.711 18.026 6.874 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.165 17.254 6.451 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -13.558 17.582 8.155 1.00 0.00 H new ATOM 368 N GLN A 30 -11.140 19.823 9.704 1.00 0.00 N ATOM 369 CA GLN A 30 -10.989 19.524 11.155 1.00 0.00 C ATOM 370 C GLN A 30 -12.329 19.046 11.720 1.00 0.00 C ATOM 371 O GLN A 30 -12.385 18.144 12.532 1.00 0.00 O ATOM 372 CB GLN A 30 -10.546 20.791 11.894 1.00 0.00 C ATOM 373 CG GLN A 30 -10.234 20.453 13.354 1.00 0.00 C ATOM 374 CD GLN A 30 -9.667 21.689 14.053 1.00 0.00 C ATOM 375 OE1 GLN A 30 -8.708 22.275 13.592 1.00 0.00 O ATOM 376 NE2 GLN A 30 -10.223 22.115 15.154 1.00 0.00 N ATOM 0 H GLN A 30 -11.053 20.808 9.453 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.239 18.744 11.289 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -9.665 21.215 11.412 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.331 21.546 11.845 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.138 20.117 13.862 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.517 19.633 13.404 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -11.028 21.624 15.542 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.852 22.939 15.627 1.00 0.00 H new ATOM 385 N ALA A 31 -13.409 19.644 11.296 1.00 0.00 N ATOM 386 CA ALA A 31 -14.746 19.226 11.806 1.00 0.00 C ATOM 387 C ALA A 31 -15.840 19.914 10.988 1.00 0.00 C ATOM 388 O ALA A 31 -15.775 21.096 10.717 1.00 0.00 O ATOM 389 CB ALA A 31 -14.880 19.627 13.278 1.00 0.00 C ATOM 0 H ALA A 31 -13.423 20.405 10.617 1.00 0.00 H new ATOM 0 HA ALA A 31 -14.849 18.145 11.714 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.858 19.321 13.651 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.100 19.137 13.861 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -14.778 20.708 13.371 1.00 0.00 H new TER 395 ALA A 31