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 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -113:sc= 1.19 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -87:sc= 0.904 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -3:sc= 0.959 USER MOD Single : A 28 THR OG1 : rot 43:sc= 0.371 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -3.327 -19.889 -1.422 1.00 0.00 N ATOM 2 CA ALA A 2 -2.719 -20.874 -2.361 1.00 0.00 C ATOM 3 C ALA A 2 -1.235 -20.556 -2.545 1.00 0.00 C ATOM 4 O ALA A 2 -0.876 -19.475 -2.964 1.00 0.00 O ATOM 5 CB ALA A 2 -3.427 -20.795 -3.714 1.00 0.00 C ATOM 0 HA ALA A 2 -2.828 -21.878 -1.952 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.982 -21.516 -4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.485 -21.023 -3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.319 -19.790 -4.123 1.00 0.00 H new ATOM 11 N VAL A 3 -0.375 -21.493 -2.230 1.00 0.00 N ATOM 12 CA VAL A 3 1.092 -21.268 -2.371 1.00 0.00 C ATOM 13 C VAL A 3 1.510 -20.096 -1.481 1.00 0.00 C ATOM 14 O VAL A 3 0.756 -19.172 -1.251 1.00 0.00 O ATOM 15 CB VAL A 3 1.451 -20.978 -3.843 1.00 0.00 C ATOM 16 CG1 VAL A 3 2.966 -21.113 -4.044 1.00 0.00 C ATOM 17 CG2 VAL A 3 0.726 -21.976 -4.754 1.00 0.00 C ATOM 0 H VAL A 3 -0.633 -22.415 -1.877 1.00 0.00 H new ATOM 0 HA VAL A 3 1.626 -22.166 -2.060 1.00 0.00 H new ATOM 0 HB VAL A 3 1.142 -19.963 -4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.215 -20.907 -5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.483 -20.402 -3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.278 -22.126 -3.790 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.980 -21.770 -5.794 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.033 -22.990 -4.499 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.351 -21.877 -4.617 1.00 0.00 H new ATOM 27 N GLY A 4 2.709 -20.127 -0.967 1.00 0.00 N ATOM 28 CA GLY A 4 3.176 -19.013 -0.082 1.00 0.00 C ATOM 29 C GLY A 4 3.783 -17.856 -0.879 1.00 0.00 C ATOM 30 O GLY A 4 4.072 -16.816 -0.325 1.00 0.00 O ATOM 0 H GLY A 4 3.388 -20.873 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.337 -18.644 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.916 -19.396 0.621 1.00 0.00 H new ATOM 34 N ILE A 5 4.022 -18.009 -2.150 1.00 0.00 N ATOM 35 CA ILE A 5 4.647 -16.910 -2.938 1.00 0.00 C ATOM 36 C ILE A 5 3.705 -15.709 -3.061 1.00 0.00 C ATOM 37 O ILE A 5 4.116 -14.574 -2.935 1.00 0.00 O ATOM 38 CB ILE A 5 5.008 -17.461 -4.323 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.793 -16.401 -5.105 1.00 0.00 C ATOM 40 CG2 ILE A 5 3.733 -17.833 -5.094 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.288 -16.999 -6.425 1.00 0.00 C ATOM 0 H ILE A 5 3.810 -18.854 -2.681 1.00 0.00 H new ATOM 0 HA ILE A 5 5.544 -16.559 -2.428 1.00 0.00 H new ATOM 0 HB ILE A 5 5.620 -18.355 -4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.160 -15.536 -5.301 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.638 -16.050 -4.513 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.002 -18.223 -6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.182 -18.593 -4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.109 -16.947 -5.214 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.846 -16.244 -6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.936 -17.850 -6.218 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.435 -17.328 -7.018 1.00 0.00 H new ATOM 53 N GLY A 6 2.435 -15.950 -3.264 1.00 0.00 N ATOM 54 CA GLY A 6 1.471 -14.811 -3.344 1.00 0.00 C ATOM 55 C GLY A 6 1.548 -14.023 -2.029 1.00 0.00 C ATOM 56 O GLY A 6 1.480 -12.811 -2.007 1.00 0.00 O ATOM 0 H GLY A 6 2.026 -16.878 -3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.714 -14.166 -4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.459 -15.181 -3.507 1.00 0.00 H new ATOM 60 N ALA A 7 1.683 -14.723 -0.934 1.00 0.00 N ATOM 61 CA ALA A 7 1.763 -14.073 0.410 1.00 0.00 C ATOM 62 C ALA A 7 2.996 -13.167 0.496 1.00 0.00 C ATOM 63 O ALA A 7 3.011 -12.176 1.199 1.00 0.00 O ATOM 64 CB ALA A 7 1.931 -15.191 1.449 1.00 0.00 C ATOM 0 H ALA A 7 1.743 -15.741 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 7 0.867 -13.477 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.993 -14.755 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.075 -15.864 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.844 -15.749 1.239 1.00 0.00 H new ATOM 70 N LEU A 8 4.035 -13.519 -0.213 1.00 0.00 N ATOM 71 CA LEU A 8 5.292 -12.717 -0.192 1.00 0.00 C ATOM 72 C LEU A 8 5.118 -11.453 -1.039 1.00 0.00 C ATOM 73 O LEU A 8 5.440 -10.365 -0.600 1.00 0.00 O ATOM 74 CB LEU A 8 6.438 -13.582 -0.751 1.00 0.00 C ATOM 75 CG LEU A 8 7.734 -12.760 -0.939 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.099 -12.008 0.356 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.875 -13.716 -1.318 1.00 0.00 C ATOM 0 H LEU A 8 4.066 -14.342 -0.815 1.00 0.00 H new ATOM 0 HA LEU A 8 5.526 -12.416 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.630 -14.414 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.137 -14.011 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 8 7.578 -12.025 -1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.014 -11.437 0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.289 -11.329 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.252 -12.725 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.796 -13.148 -1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.015 -14.449 -0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.626 -14.230 -2.246 1.00 0.00 H new ATOM 89 N PHE A 9 4.572 -11.569 -2.229 1.00 0.00 N ATOM 90 CA PHE A 9 4.360 -10.319 -3.021 1.00 0.00 C ATOM 91 C PHE A 9 3.342 -9.464 -2.246 1.00 0.00 C ATOM 92 O PHE A 9 3.551 -8.281 -2.071 1.00 0.00 O ATOM 93 CB PHE A 9 3.827 -10.606 -4.442 1.00 0.00 C ATOM 94 CG PHE A 9 4.066 -9.416 -5.359 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.379 -9.065 -5.703 1.00 0.00 C ATOM 96 CD2 PHE A 9 2.990 -8.673 -5.875 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.617 -7.979 -6.553 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.230 -7.589 -6.727 1.00 0.00 C ATOM 99 CZ PHE A 9 4.543 -7.241 -7.066 1.00 0.00 C ATOM 0 H PHE A 9 4.275 -12.439 -2.670 1.00 0.00 H new ATOM 0 HA PHE A 9 5.313 -9.805 -3.146 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.320 -11.489 -4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.761 -10.828 -4.397 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.209 -9.634 -5.311 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.976 -8.939 -5.614 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.630 -7.710 -6.814 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.402 -7.020 -7.123 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.728 -6.404 -7.723 1.00 0.00 H new ATOM 109 N LEU A 10 2.247 -10.016 -1.790 1.00 0.00 N ATOM 110 CA LEU A 10 1.249 -9.174 -1.059 1.00 0.00 C ATOM 111 C LEU A 10 1.907 -8.502 0.151 1.00 0.00 C ATOM 112 O LEU A 10 1.678 -7.341 0.427 1.00 0.00 O ATOM 113 CB LEU A 10 0.084 -10.057 -0.584 1.00 0.00 C ATOM 114 CG LEU A 10 -0.676 -10.667 -1.795 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.463 -11.905 -1.344 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.665 -9.646 -2.395 1.00 0.00 C ATOM 0 H LEU A 10 2.001 -11.001 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 10 0.875 -8.403 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.464 -10.856 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.603 -9.466 0.022 1.00 0.00 H new ATOM 0 HG LEU A 10 0.059 -10.941 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.994 -12.329 -2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.774 -12.647 -0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.181 -11.620 -0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.184 -10.096 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.391 -9.354 -1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.119 -8.765 -2.732 1.00 0.00 H new ATOM 128 N GLY A 11 2.702 -9.228 0.883 1.00 0.00 N ATOM 129 CA GLY A 11 3.356 -8.640 2.088 1.00 0.00 C ATOM 130 C GLY A 11 4.113 -7.358 1.724 1.00 0.00 C ATOM 131 O GLY A 11 4.031 -6.375 2.433 1.00 0.00 O ATOM 0 H GLY A 11 2.929 -10.205 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.603 -8.421 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.045 -9.364 2.523 1.00 0.00 H new ATOM 135 N PHE A 12 4.862 -7.341 0.650 1.00 0.00 N ATOM 136 CA PHE A 12 5.634 -6.107 0.278 1.00 0.00 C ATOM 137 C PHE A 12 4.812 -5.152 -0.600 1.00 0.00 C ATOM 138 O PHE A 12 4.939 -3.950 -0.493 1.00 0.00 O ATOM 139 CB PHE A 12 6.898 -6.493 -0.496 1.00 0.00 C ATOM 140 CG PHE A 12 7.752 -5.261 -0.732 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.706 -4.875 0.220 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.583 -4.502 -1.898 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.491 -3.735 0.003 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.368 -3.363 -2.113 1.00 0.00 C ATOM 145 CZ PHE A 12 9.321 -2.980 -1.162 1.00 0.00 C ATOM 0 H PHE A 12 4.975 -8.128 0.011 1.00 0.00 H new ATOM 0 HA PHE A 12 5.885 -5.600 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.465 -7.238 0.063 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.627 -6.947 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.836 -5.456 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.847 -4.796 -2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.228 -3.439 0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.238 -2.780 -3.013 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.926 -2.101 -1.328 1.00 0.00 H new ATOM 155 N LEU A 13 3.974 -5.661 -1.464 1.00 0.00 N ATOM 156 CA LEU A 13 3.161 -4.752 -2.333 1.00 0.00 C ATOM 157 C LEU A 13 2.181 -3.958 -1.451 1.00 0.00 C ATOM 158 O LEU A 13 1.637 -2.951 -1.852 1.00 0.00 O ATOM 159 CB LEU A 13 2.403 -5.602 -3.393 1.00 0.00 C ATOM 160 CG LEU A 13 2.285 -4.872 -4.758 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.577 -3.519 -4.585 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.682 -4.666 -5.411 1.00 0.00 C ATOM 0 H LEU A 13 3.816 -6.658 -1.607 1.00 0.00 H new ATOM 0 HA LEU A 13 3.805 -4.045 -2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.922 -6.550 -3.534 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.406 -5.837 -3.022 1.00 0.00 H new ATOM 0 HG LEU A 13 1.690 -5.501 -5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.503 -3.021 -5.552 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.577 -3.680 -4.182 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.148 -2.895 -3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.565 -4.152 -6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.308 -4.066 -4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.153 -5.635 -5.576 1.00 0.00 H new ATOM 174 N GLY A 14 1.956 -4.407 -0.244 1.00 0.00 N ATOM 175 CA GLY A 14 1.014 -3.687 0.663 1.00 0.00 C ATOM 176 C GLY A 14 1.659 -2.391 1.156 1.00 0.00 C ATOM 177 O GLY A 14 1.017 -1.363 1.256 1.00 0.00 O ATOM 0 H GLY A 14 2.385 -5.243 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.086 -3.465 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.755 -4.321 1.511 1.00 0.00 H new ATOM 181 N ALA A 15 2.921 -2.436 1.479 1.00 0.00 N ATOM 182 CA ALA A 15 3.648 -1.237 1.987 1.00 0.00 C ATOM 183 C ALA A 15 3.521 -0.091 0.979 1.00 0.00 C ATOM 184 O ALA A 15 3.537 1.071 1.332 1.00 0.00 O ATOM 185 CB ALA A 15 5.118 -1.633 2.123 1.00 0.00 C ATOM 0 H ALA A 15 3.495 -3.277 1.410 1.00 0.00 H new ATOM 0 HA ALA A 15 3.238 -0.907 2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.691 -0.783 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.208 -2.464 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.505 -1.935 1.150 1.00 0.00 H new ATOM 191 N ALA A 16 3.434 -0.418 -0.280 1.00 0.00 N ATOM 192 CA ALA A 16 3.350 0.616 -1.349 1.00 0.00 C ATOM 193 C ALA A 16 2.094 1.475 -1.192 1.00 0.00 C ATOM 194 O ALA A 16 2.161 2.687 -1.228 1.00 0.00 O ATOM 195 CB ALA A 16 3.348 -0.117 -2.693 1.00 0.00 C ATOM 0 H ALA A 16 3.417 -1.380 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 16 4.200 1.295 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.287 0.609 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.266 -0.696 -2.793 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.489 -0.787 -2.741 1.00 0.00 H new ATOM 201 N GLY A 17 0.947 0.870 -1.035 1.00 0.00 N ATOM 202 CA GLY A 17 -0.302 1.673 -0.899 1.00 0.00 C ATOM 203 C GLY A 17 -0.320 2.468 0.408 1.00 0.00 C ATOM 204 O GLY A 17 -0.799 3.581 0.484 1.00 0.00 O ATOM 0 H GLY A 17 0.821 -0.141 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.389 2.357 -1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.167 1.011 -0.935 1.00 0.00 H new ATOM 208 N SER A 18 0.158 1.842 1.449 1.00 0.00 N ATOM 209 CA SER A 18 0.152 2.452 2.812 1.00 0.00 C ATOM 210 C SER A 18 1.151 3.605 2.947 1.00 0.00 C ATOM 211 O SER A 18 1.008 4.487 3.770 1.00 0.00 O ATOM 212 CB SER A 18 0.580 1.357 3.787 1.00 0.00 C ATOM 213 OG SER A 18 0.550 1.869 5.113 1.00 0.00 O ATOM 0 H SER A 18 0.564 0.907 1.411 1.00 0.00 H new ATOM 0 HA SER A 18 -0.844 2.848 3.010 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.086 0.498 3.702 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.583 1.008 3.542 1.00 0.00 H new ATOM 0 HG SER A 18 0.823 1.168 5.741 1.00 0.00 H new ATOM 219 N THR A 19 2.168 3.588 2.125 1.00 0.00 N ATOM 220 CA THR A 19 3.217 4.654 2.148 1.00 0.00 C ATOM 221 C THR A 19 2.792 5.794 1.217 1.00 0.00 C ATOM 222 O THR A 19 3.003 6.957 1.499 1.00 0.00 O ATOM 223 CB THR A 19 4.535 4.026 1.666 1.00 0.00 C ATOM 224 OG1 THR A 19 4.289 3.261 0.494 1.00 0.00 O ATOM 225 CG2 THR A 19 5.116 3.116 2.757 1.00 0.00 C ATOM 0 H THR A 19 2.319 2.864 1.423 1.00 0.00 H new ATOM 0 HA THR A 19 3.347 5.058 3.152 1.00 0.00 H new ATOM 0 HB THR A 19 5.250 4.819 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.439 2.312 0.686 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.049 2.676 2.405 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.307 3.702 3.656 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.405 2.322 2.986 1.00 0.00 H new ATOM 233 N MET A 20 2.208 5.458 0.098 1.00 0.00 N ATOM 234 CA MET A 20 1.770 6.487 -0.891 1.00 0.00 C ATOM 235 C MET A 20 0.460 7.131 -0.438 1.00 0.00 C ATOM 236 O MET A 20 -0.008 8.090 -1.019 1.00 0.00 O ATOM 237 CB MET A 20 1.579 5.796 -2.242 1.00 0.00 C ATOM 238 CG MET A 20 2.925 5.269 -2.743 1.00 0.00 C ATOM 239 SD MET A 20 2.674 4.313 -4.259 1.00 0.00 S ATOM 240 CE MET A 20 4.417 4.155 -4.717 1.00 0.00 C ATOM 0 H MET A 20 2.012 4.496 -0.178 1.00 0.00 H new ATOM 0 HA MET A 20 2.521 7.272 -0.973 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.869 4.975 -2.145 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.160 6.496 -2.964 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.605 6.100 -2.933 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.390 4.645 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.500 3.587 -5.644 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.847 5.146 -4.859 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.956 3.636 -3.924 1.00 0.00 H new ATOM 250 N GLY A 21 -0.139 6.607 0.596 1.00 0.00 N ATOM 251 CA GLY A 21 -1.425 7.180 1.090 1.00 0.00 C ATOM 252 C GLY A 21 -1.176 8.555 1.712 1.00 0.00 C ATOM 253 O GLY A 21 -1.727 9.549 1.283 1.00 0.00 O ATOM 0 H GLY A 21 0.207 5.805 1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.135 7.266 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.871 6.513 1.827 1.00 0.00 H new ATOM 257 N ALA A 22 -0.352 8.621 2.722 1.00 0.00 N ATOM 258 CA ALA A 22 -0.072 9.932 3.375 1.00 0.00 C ATOM 259 C ALA A 22 0.777 10.798 2.441 1.00 0.00 C ATOM 260 O ALA A 22 0.986 11.969 2.684 1.00 0.00 O ATOM 261 CB ALA A 22 0.687 9.698 4.683 1.00 0.00 C ATOM 0 H ALA A 22 0.140 7.823 3.124 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.013 10.440 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.892 10.656 5.161 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.083 9.082 5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.628 9.189 4.472 1.00 0.00 H new ATOM 267 N ALA A 23 1.265 10.229 1.371 1.00 0.00 N ATOM 268 CA ALA A 23 2.098 11.020 0.419 1.00 0.00 C ATOM 269 C ALA A 23 1.209 12.009 -0.332 1.00 0.00 C ATOM 270 O ALA A 23 1.674 12.795 -1.133 1.00 0.00 O ATOM 271 CB ALA A 23 2.763 10.073 -0.581 1.00 0.00 C ATOM 0 H ALA A 23 1.123 9.252 1.115 1.00 0.00 H new ATOM 0 HA ALA A 23 2.864 11.565 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.372 10.649 -1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.395 9.364 -0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.996 9.530 -1.133 1.00 0.00 H new ATOM 277 N SER A 24 -0.071 11.977 -0.075 1.00 0.00 N ATOM 278 CA SER A 24 -1.008 12.913 -0.769 1.00 0.00 C ATOM 279 C SER A 24 -0.956 14.282 -0.088 1.00 0.00 C ATOM 280 O SER A 24 -1.973 14.860 0.243 1.00 0.00 O ATOM 281 CB SER A 24 -2.430 12.361 -0.685 1.00 0.00 C ATOM 282 OG SER A 24 -2.765 12.133 0.678 1.00 0.00 O ATOM 0 H SER A 24 -0.512 11.340 0.589 1.00 0.00 H new ATOM 0 HA SER A 24 -0.715 13.013 -1.814 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.133 13.065 -1.131 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.506 11.432 -1.251 1.00 0.00 H new ATOM 0 HG SER A 24 -2.463 11.239 0.944 1.00 0.00 H new ATOM 288 N MET A 25 0.222 14.806 0.126 1.00 0.00 N ATOM 289 CA MET A 25 0.352 16.140 0.787 1.00 0.00 C ATOM 290 C MET A 25 -0.474 16.171 2.078 1.00 0.00 C ATOM 291 O MET A 25 -0.002 15.810 3.137 1.00 0.00 O ATOM 292 CB MET A 25 -0.145 17.233 -0.165 1.00 0.00 C ATOM 293 CG MET A 25 0.768 17.296 -1.391 1.00 0.00 C ATOM 294 SD MET A 25 0.165 18.569 -2.528 1.00 0.00 S ATOM 295 CE MET A 25 1.412 18.333 -3.816 1.00 0.00 C ATOM 0 H MET A 25 1.106 14.365 -0.130 1.00 0.00 H new ATOM 0 HA MET A 25 1.400 16.315 1.031 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.170 17.024 -0.472 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.155 18.197 0.344 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.790 17.521 -1.085 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.790 16.328 -1.891 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.228 19.031 -4.633 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.403 18.514 -3.400 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.358 17.311 -4.192 1.00 0.00 H new ATOM 305 N THR A 26 -1.705 16.601 1.997 1.00 0.00 N ATOM 306 CA THR A 26 -2.558 16.654 3.220 1.00 0.00 C ATOM 307 C THR A 26 -3.994 17.005 2.823 1.00 0.00 C ATOM 308 O THR A 26 -4.879 17.065 3.653 1.00 0.00 O ATOM 309 CB THR A 26 -2.016 17.722 4.174 1.00 0.00 C ATOM 310 OG1 THR A 26 -2.975 17.975 5.192 1.00 0.00 O ATOM 311 CG2 THR A 26 -1.741 19.012 3.399 1.00 0.00 C ATOM 0 H THR A 26 -2.156 16.917 1.139 1.00 0.00 H new ATOM 0 HA THR A 26 -2.544 15.684 3.716 1.00 0.00 H new ATOM 0 HB THR A 26 -1.089 17.368 4.625 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.779 17.440 5.025 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.355 19.771 4.080 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.006 18.818 2.618 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.666 19.368 2.945 1.00 0.00 H new ATOM 319 N LEU A 27 -4.231 17.239 1.559 1.00 0.00 N ATOM 320 CA LEU A 27 -5.612 17.585 1.104 1.00 0.00 C ATOM 321 C LEU A 27 -5.666 17.485 -0.428 1.00 0.00 C ATOM 322 O LEU A 27 -6.386 16.676 -0.981 1.00 0.00 O ATOM 323 CB LEU A 27 -5.953 19.023 1.568 1.00 0.00 C ATOM 324 CG LEU A 27 -7.475 19.214 1.707 1.00 0.00 C ATOM 325 CD1 LEU A 27 -7.768 20.679 2.047 1.00 0.00 C ATOM 326 CD2 LEU A 27 -8.185 18.832 0.394 1.00 0.00 C ATOM 0 H LEU A 27 -3.528 17.206 0.821 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.341 16.897 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.469 19.224 2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.557 19.743 0.852 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.846 18.569 2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.844 20.821 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.279 20.940 2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.390 21.320 1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.260 18.972 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.820 19.465 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.978 17.788 0.159 1.00 0.00 H new ATOM 338 N THR A 28 -4.910 18.298 -1.113 1.00 0.00 N ATOM 339 CA THR A 28 -4.920 18.248 -2.602 1.00 0.00 C ATOM 340 C THR A 28 -4.375 16.897 -3.070 1.00 0.00 C ATOM 341 O THR A 28 -3.200 16.613 -2.943 1.00 0.00 O ATOM 342 CB THR A 28 -4.044 19.372 -3.158 1.00 0.00 C ATOM 343 OG1 THR A 28 -2.729 19.249 -2.632 1.00 0.00 O ATOM 344 CG2 THR A 28 -4.631 20.726 -2.758 1.00 0.00 C ATOM 0 H THR A 28 -4.286 18.995 -0.706 1.00 0.00 H new ATOM 0 HA THR A 28 -5.941 18.373 -2.962 1.00 0.00 H new ATOM 0 HB THR A 28 -4.009 19.302 -4.245 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.456 18.308 -2.650 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.005 21.525 -3.155 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.639 20.819 -3.162 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.668 20.800 -1.671 1.00 0.00 H new ATOM 352 N VAL A 29 -5.219 16.062 -3.610 1.00 0.00 N ATOM 353 CA VAL A 29 -4.749 14.731 -4.086 1.00 0.00 C ATOM 354 C VAL A 29 -3.799 14.918 -5.271 1.00 0.00 C ATOM 355 O VAL A 29 -3.192 13.979 -5.746 1.00 0.00 O ATOM 356 CB VAL A 29 -5.951 13.884 -4.520 1.00 0.00 C ATOM 357 CG1 VAL A 29 -6.830 13.587 -3.303 1.00 0.00 C ATOM 358 CG2 VAL A 29 -6.774 14.645 -5.566 1.00 0.00 C ATOM 0 H VAL A 29 -6.214 16.244 -3.742 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.224 14.223 -3.277 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.593 12.950 -4.953 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.685 12.985 -3.610 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.250 13.041 -2.560 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.182 14.524 -2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.627 14.038 -5.870 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.130 15.582 -5.137 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.151 14.857 -6.435 1.00 0.00 H new ATOM 368 N GLN A 30 -3.666 16.124 -5.751 1.00 0.00 N ATOM 369 CA GLN A 30 -2.755 16.369 -6.906 1.00 0.00 C ATOM 370 C GLN A 30 -1.310 16.106 -6.480 1.00 0.00 C ATOM 371 O GLN A 30 -0.971 16.190 -5.317 1.00 0.00 O ATOM 372 CB GLN A 30 -2.894 17.823 -7.364 1.00 0.00 C ATOM 373 CG GLN A 30 -4.317 18.064 -7.871 1.00 0.00 C ATOM 374 CD GLN A 30 -4.464 19.524 -8.301 1.00 0.00 C ATOM 375 OE1 GLN A 30 -4.544 19.818 -9.477 1.00 0.00 O ATOM 376 NE2 GLN A 30 -4.502 20.460 -7.391 1.00 0.00 N ATOM 0 H GLN A 30 -4.148 16.949 -5.394 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.020 15.701 -7.726 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.671 18.499 -6.538 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.174 18.037 -8.154 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.532 17.403 -8.711 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.038 17.830 -7.088 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.435 20.214 -6.403 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.599 21.437 -7.668 1.00 0.00 H new ATOM 385 N ALA A 31 -0.455 15.790 -7.415 1.00 0.00 N ATOM 386 CA ALA A 31 0.969 15.522 -7.065 1.00 0.00 C ATOM 387 C ALA A 31 1.796 15.410 -8.349 1.00 0.00 C ATOM 388 O ALA A 31 1.268 15.428 -9.443 1.00 0.00 O ATOM 389 CB ALA A 31 1.065 14.211 -6.282 1.00 0.00 C ATOM 0 H ALA A 31 -0.681 15.706 -8.406 1.00 0.00 H new ATOM 0 HA ALA A 31 1.353 16.339 -6.454 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.106 14.015 -6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.475 14.289 -5.368 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.682 13.394 -6.893 1.00 0.00 H new TER 395 ALA A 31