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 121:sc= 1.25 USER MOD Single : A 19 THR OG1 : rot -96:sc= 1.24 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -57:sc= 0.554 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 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -5.422 -21.430 -1.404 1.00 0.00 N ATOM 2 CA ALA A 2 -4.668 -22.566 -2.005 1.00 0.00 C ATOM 3 C ALA A 2 -3.192 -22.453 -1.629 1.00 0.00 C ATOM 4 O ALA A 2 -2.371 -23.233 -2.066 1.00 0.00 O ATOM 5 CB ALA A 2 -4.811 -22.526 -3.527 1.00 0.00 C ATOM 0 HA ALA A 2 -5.068 -23.507 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.259 -23.357 -3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.864 -22.607 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.412 -21.585 -3.905 1.00 0.00 H new ATOM 11 N VAL A 3 -2.865 -21.485 -0.816 1.00 0.00 N ATOM 12 CA VAL A 3 -1.452 -21.286 -0.380 1.00 0.00 C ATOM 13 C VAL A 3 -0.552 -21.020 -1.590 1.00 0.00 C ATOM 14 O VAL A 3 -0.725 -21.580 -2.653 1.00 0.00 O ATOM 15 CB VAL A 3 -0.949 -22.527 0.376 1.00 0.00 C ATOM 16 CG1 VAL A 3 0.370 -22.203 1.088 1.00 0.00 C ATOM 17 CG2 VAL A 3 -1.991 -22.951 1.411 1.00 0.00 C ATOM 0 H VAL A 3 -3.528 -20.813 -0.429 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.416 -20.423 0.285 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.786 -23.337 -0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.722 -23.086 1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.116 -21.903 0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.211 -21.390 1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.635 -23.831 1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.154 -22.137 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.928 -23.188 0.908 1.00 0.00 H new ATOM 27 N GLY A 4 0.419 -20.179 -1.413 1.00 0.00 N ATOM 28 CA GLY A 4 1.368 -19.868 -2.514 1.00 0.00 C ATOM 29 C GLY A 4 2.333 -18.753 -2.112 1.00 0.00 C ATOM 30 O GLY A 4 2.188 -18.114 -1.089 1.00 0.00 O ATOM 0 H GLY A 4 0.601 -19.685 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.931 -20.764 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.813 -19.569 -3.403 1.00 0.00 H new ATOM 34 N ILE A 5 3.308 -18.518 -2.939 1.00 0.00 N ATOM 35 CA ILE A 5 4.305 -17.443 -2.669 1.00 0.00 C ATOM 36 C ILE A 5 3.609 -16.085 -2.772 1.00 0.00 C ATOM 37 O ILE A 5 4.138 -15.066 -2.373 1.00 0.00 O ATOM 38 CB ILE A 5 5.450 -17.593 -3.683 1.00 0.00 C ATOM 39 CG1 ILE A 5 6.158 -18.939 -3.451 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.448 -16.440 -3.510 1.00 0.00 C ATOM 41 CD1 ILE A 5 7.125 -19.224 -4.605 1.00 0.00 C ATOM 0 H ILE A 5 3.461 -19.033 -3.806 1.00 0.00 H new ATOM 0 HA ILE A 5 4.724 -17.519 -1.665 1.00 0.00 H new ATOM 0 HB ILE A 5 5.049 -17.564 -4.696 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.702 -18.916 -2.506 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.422 -19.739 -3.376 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.259 -16.549 -4.230 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.940 -15.490 -3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.856 -16.460 -2.499 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.623 -20.178 -4.435 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.570 -19.266 -5.542 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.870 -18.430 -4.660 1.00 0.00 H new ATOM 53 N GLY A 6 2.410 -16.078 -3.305 1.00 0.00 N ATOM 54 CA GLY A 6 1.641 -14.794 -3.443 1.00 0.00 C ATOM 55 C GLY A 6 1.707 -14.031 -2.113 1.00 0.00 C ATOM 56 O GLY A 6 1.579 -12.825 -2.054 1.00 0.00 O ATOM 0 H GLY A 6 1.928 -16.907 -3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.060 -14.188 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.604 -15.002 -3.708 1.00 0.00 H new ATOM 60 N ALA A 7 1.896 -14.762 -1.047 1.00 0.00 N ATOM 61 CA ALA A 7 1.972 -14.167 0.319 1.00 0.00 C ATOM 62 C ALA A 7 3.168 -13.215 0.447 1.00 0.00 C ATOM 63 O ALA A 7 3.128 -12.249 1.183 1.00 0.00 O ATOM 64 CB ALA A 7 2.203 -15.316 1.298 1.00 0.00 C ATOM 0 H ALA A 7 2.004 -15.776 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 7 1.054 -13.614 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.265 -14.923 2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.375 -16.022 1.232 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.134 -15.825 1.049 1.00 0.00 H new ATOM 70 N LEU A 8 4.236 -13.491 -0.254 1.00 0.00 N ATOM 71 CA LEU A 8 5.449 -12.616 -0.168 1.00 0.00 C ATOM 72 C LEU A 8 5.231 -11.335 -0.983 1.00 0.00 C ATOM 73 O LEU A 8 5.497 -10.248 -0.501 1.00 0.00 O ATOM 74 CB LEU A 8 6.684 -13.381 -0.706 1.00 0.00 C ATOM 75 CG LEU A 8 7.246 -14.340 0.367 1.00 0.00 C ATOM 76 CD1 LEU A 8 6.240 -15.464 0.658 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.566 -14.943 -0.135 1.00 0.00 C ATOM 0 H LEU A 8 4.323 -14.287 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 8 5.621 -12.346 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.408 -13.946 -1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.455 -12.671 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 8 7.422 -13.783 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.650 -16.132 1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.307 -15.032 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.048 -16.026 -0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.966 -15.621 0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.387 -15.493 -1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.283 -14.144 -0.322 1.00 0.00 H new ATOM 89 N PHE A 9 4.713 -11.430 -2.187 1.00 0.00 N ATOM 90 CA PHE A 9 4.463 -10.155 -2.933 1.00 0.00 C ATOM 91 C PHE A 9 3.404 -9.373 -2.150 1.00 0.00 C ATOM 92 O PHE A 9 3.552 -8.185 -1.949 1.00 0.00 O ATOM 93 CB PHE A 9 3.954 -10.387 -4.359 1.00 0.00 C ATOM 94 CG PHE A 9 5.018 -11.113 -5.160 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.988 -10.384 -5.864 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.036 -12.514 -5.196 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.970 -11.056 -6.602 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.020 -13.184 -5.934 1.00 0.00 C ATOM 99 CZ PHE A 9 6.987 -12.454 -6.637 1.00 0.00 C ATOM 0 H PHE A 9 4.462 -12.294 -2.668 1.00 0.00 H new ATOM 0 HA PHE A 9 5.405 -9.614 -3.019 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.035 -10.973 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.714 -9.434 -4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.977 -9.304 -5.837 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.291 -13.077 -4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.715 -10.494 -7.145 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.033 -14.264 -5.961 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.746 -12.971 -7.206 1.00 0.00 H new ATOM 109 N LEU A 10 2.335 -9.988 -1.716 1.00 0.00 N ATOM 110 CA LEU A 10 1.290 -9.217 -0.975 1.00 0.00 C ATOM 111 C LEU A 10 1.919 -8.511 0.234 1.00 0.00 C ATOM 112 O LEU A 10 1.637 -7.363 0.514 1.00 0.00 O ATOM 113 CB LEU A 10 0.186 -10.188 -0.517 1.00 0.00 C ATOM 114 CG LEU A 10 -0.841 -9.490 0.404 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.397 -8.216 -0.263 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.990 -10.467 0.688 1.00 0.00 C ATOM 0 H LEU A 10 2.140 -10.981 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 10 0.857 -8.458 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.325 -10.596 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.636 -11.029 0.011 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.350 -9.201 1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.118 -7.741 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.579 -7.524 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.888 -8.480 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.723 -9.988 1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.467 -10.751 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.597 -11.357 1.179 1.00 0.00 H new ATOM 128 N GLY A 11 2.757 -9.196 0.958 1.00 0.00 N ATOM 129 CA GLY A 11 3.393 -8.579 2.158 1.00 0.00 C ATOM 130 C GLY A 11 4.065 -7.248 1.799 1.00 0.00 C ATOM 131 O GLY A 11 3.924 -6.276 2.513 1.00 0.00 O ATOM 0 H GLY A 11 3.031 -10.161 0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.640 -8.414 2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.132 -9.263 2.575 1.00 0.00 H new ATOM 135 N PHE A 12 4.809 -7.179 0.721 1.00 0.00 N ATOM 136 CA PHE A 12 5.501 -5.899 0.348 1.00 0.00 C ATOM 137 C PHE A 12 4.619 -4.999 -0.531 1.00 0.00 C ATOM 138 O PHE A 12 4.665 -3.790 -0.418 1.00 0.00 O ATOM 139 CB PHE A 12 6.786 -6.205 -0.430 1.00 0.00 C ATOM 140 CG PHE A 12 7.552 -4.920 -0.684 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.303 -4.170 -1.843 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.510 -4.478 0.240 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.010 -2.985 -2.076 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.215 -3.292 0.006 1.00 0.00 C ATOM 145 CZ PHE A 12 8.965 -2.546 -1.152 1.00 0.00 C ATOM 0 H PHE A 12 4.969 -7.956 0.080 1.00 0.00 H new ATOM 0 HA PHE A 12 5.721 -5.377 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.405 -6.903 0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.543 -6.687 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.565 -4.507 -2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.704 -5.054 1.133 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.819 -2.409 -2.969 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.952 -2.952 0.719 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.510 -1.631 -1.332 1.00 0.00 H new ATOM 155 N LEU A 13 3.816 -5.561 -1.396 1.00 0.00 N ATOM 156 CA LEU A 13 2.945 -4.703 -2.255 1.00 0.00 C ATOM 157 C LEU A 13 1.992 -3.917 -1.336 1.00 0.00 C ATOM 158 O LEU A 13 1.475 -2.878 -1.691 1.00 0.00 O ATOM 159 CB LEU A 13 2.156 -5.610 -3.241 1.00 0.00 C ATOM 160 CG LEU A 13 1.880 -4.912 -4.601 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.183 -3.560 -4.387 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.189 -4.711 -5.410 1.00 0.00 C ATOM 0 H LEU A 13 3.725 -6.566 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 13 3.537 -3.999 -2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.718 -6.527 -3.415 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.209 -5.898 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 13 1.221 -5.563 -5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.999 -3.089 -5.352 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.234 -3.717 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.820 -2.914 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.960 -4.220 -6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.879 -4.092 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.648 -5.680 -5.606 1.00 0.00 H new ATOM 174 N GLY A 14 1.771 -4.409 -0.145 1.00 0.00 N ATOM 175 CA GLY A 14 0.866 -3.709 0.819 1.00 0.00 C ATOM 176 C GLY A 14 1.626 -2.578 1.514 1.00 0.00 C ATOM 177 O GLY A 14 1.075 -1.832 2.300 1.00 0.00 O ATOM 0 H GLY A 14 2.182 -5.274 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.000 -3.308 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.491 -4.416 1.559 1.00 0.00 H new ATOM 181 N ALA A 15 2.889 -2.428 1.198 1.00 0.00 N ATOM 182 CA ALA A 15 3.711 -1.327 1.791 1.00 0.00 C ATOM 183 C ALA A 15 3.587 -0.093 0.895 1.00 0.00 C ATOM 184 O ALA A 15 3.539 1.035 1.345 1.00 0.00 O ATOM 185 CB ALA A 15 5.177 -1.764 1.851 1.00 0.00 C ATOM 0 H ALA A 15 3.392 -3.030 0.546 1.00 0.00 H new ATOM 0 HA ALA A 15 3.362 -1.098 2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.778 -0.964 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.265 -2.658 2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.533 -1.982 0.844 1.00 0.00 H new ATOM 191 N ALA A 16 3.578 -0.332 -0.386 1.00 0.00 N ATOM 192 CA ALA A 16 3.507 0.765 -1.391 1.00 0.00 C ATOM 193 C ALA A 16 2.213 1.565 -1.243 1.00 0.00 C ATOM 194 O ALA A 16 2.228 2.782 -1.242 1.00 0.00 O ATOM 195 CB ALA A 16 3.602 0.111 -2.771 1.00 0.00 C ATOM 0 H ALA A 16 3.618 -1.268 -0.789 1.00 0.00 H new ATOM 0 HA ALA A 16 4.322 1.474 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.554 0.880 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.546 -0.428 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.774 -0.586 -2.901 1.00 0.00 H new ATOM 201 N GLY A 17 1.093 0.908 -1.133 1.00 0.00 N ATOM 202 CA GLY A 17 -0.192 1.652 -1.003 1.00 0.00 C ATOM 203 C GLY A 17 -0.262 2.416 0.319 1.00 0.00 C ATOM 204 O GLY A 17 -0.790 3.506 0.414 1.00 0.00 O ATOM 0 H GLY A 17 1.011 -0.109 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.296 2.349 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.027 0.954 -1.066 1.00 0.00 H new ATOM 208 N SER A 18 0.234 1.790 1.352 1.00 0.00 N ATOM 209 CA SER A 18 0.191 2.367 2.728 1.00 0.00 C ATOM 210 C SER A 18 1.141 3.557 2.906 1.00 0.00 C ATOM 211 O SER A 18 0.952 4.407 3.753 1.00 0.00 O ATOM 212 CB SER A 18 0.653 1.269 3.684 1.00 0.00 C ATOM 213 OG SER A 18 -0.193 0.135 3.539 1.00 0.00 O ATOM 0 H SER A 18 0.681 0.875 1.297 1.00 0.00 H new ATOM 0 HA SER A 18 -0.823 2.718 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.687 0.996 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.624 1.630 4.712 1.00 0.00 H new ATOM 0 HG SER A 18 0.343 -0.641 3.271 1.00 0.00 H new ATOM 219 N THR A 19 2.166 3.606 2.095 1.00 0.00 N ATOM 220 CA THR A 19 3.169 4.716 2.162 1.00 0.00 C ATOM 221 C THR A 19 2.710 5.866 1.260 1.00 0.00 C ATOM 222 O THR A 19 2.861 7.028 1.582 1.00 0.00 O ATOM 223 CB THR A 19 4.518 4.161 1.676 1.00 0.00 C ATOM 224 OG1 THR A 19 4.322 3.440 0.468 1.00 0.00 O ATOM 225 CG2 THR A 19 5.115 3.226 2.736 1.00 0.00 C ATOM 0 H THR A 19 2.355 2.910 1.374 1.00 0.00 H new ATOM 0 HA THR A 19 3.268 5.093 3.180 1.00 0.00 H new ATOM 0 HB THR A 19 5.205 4.990 1.504 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.234 2.485 0.668 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.070 2.838 2.382 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.268 3.778 3.663 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.431 2.397 2.916 1.00 0.00 H new ATOM 233 N MET A 20 2.162 5.540 0.120 1.00 0.00 N ATOM 234 CA MET A 20 1.696 6.581 -0.842 1.00 0.00 C ATOM 235 C MET A 20 0.369 7.174 -0.368 1.00 0.00 C ATOM 236 O MET A 20 -0.203 8.035 -1.008 1.00 0.00 O ATOM 237 CB MET A 20 1.523 5.913 -2.207 1.00 0.00 C ATOM 238 CG MET A 20 2.885 5.455 -2.732 1.00 0.00 C ATOM 239 SD MET A 20 2.667 4.598 -4.312 1.00 0.00 S ATOM 240 CE MET A 20 4.421 4.454 -4.735 1.00 0.00 C ATOM 0 H MET A 20 2.015 4.580 -0.190 1.00 0.00 H new ATOM 0 HA MET A 20 2.422 7.391 -0.910 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.849 5.060 -2.123 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.067 6.611 -2.909 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.545 6.313 -2.860 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.361 4.792 -2.009 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.524 3.945 -5.693 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.862 5.449 -4.803 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.936 3.881 -3.963 1.00 0.00 H new ATOM 250 N GLY A 21 -0.124 6.723 0.754 1.00 0.00 N ATOM 251 CA GLY A 21 -1.415 7.259 1.284 1.00 0.00 C ATOM 252 C GLY A 21 -1.158 8.591 1.992 1.00 0.00 C ATOM 253 O GLY A 21 -2.058 9.201 2.536 1.00 0.00 O ATOM 0 H GLY A 21 0.313 6.003 1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.126 7.398 0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.861 6.546 1.977 1.00 0.00 H new ATOM 257 N ALA A 22 0.067 9.047 1.991 1.00 0.00 N ATOM 258 CA ALA A 22 0.388 10.339 2.666 1.00 0.00 C ATOM 259 C ALA A 22 -0.185 11.500 1.851 1.00 0.00 C ATOM 260 O ALA A 22 -0.973 12.285 2.342 1.00 0.00 O ATOM 261 CB ALA A 22 1.906 10.493 2.769 1.00 0.00 C ATOM 0 H ALA A 22 0.860 8.580 1.551 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.050 10.346 3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.143 11.436 3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.317 9.667 3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.341 10.486 1.770 1.00 0.00 H new ATOM 267 N ALA A 23 0.205 11.620 0.611 1.00 0.00 N ATOM 268 CA ALA A 23 -0.317 12.735 -0.232 1.00 0.00 C ATOM 269 C ALA A 23 -1.788 12.484 -0.553 1.00 0.00 C ATOM 270 O ALA A 23 -2.447 13.295 -1.175 1.00 0.00 O ATOM 271 CB ALA A 23 0.484 12.804 -1.535 1.00 0.00 C ATOM 0 H ALA A 23 0.862 10.995 0.145 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.218 13.677 0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.104 13.618 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.535 12.981 -1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.383 11.862 -2.074 1.00 0.00 H new ATOM 277 N SER A 24 -2.312 11.367 -0.125 1.00 0.00 N ATOM 278 CA SER A 24 -3.747 11.050 -0.394 1.00 0.00 C ATOM 279 C SER A 24 -4.629 11.792 0.612 1.00 0.00 C ATOM 280 O SER A 24 -5.541 11.231 1.184 1.00 0.00 O ATOM 281 CB SER A 24 -3.968 9.545 -0.244 1.00 0.00 C ATOM 282 OG SER A 24 -5.309 9.229 -0.592 1.00 0.00 O ATOM 0 H SER A 24 -1.806 10.656 0.402 1.00 0.00 H new ATOM 0 HA SER A 24 -4.006 11.361 -1.406 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.276 8.999 -0.885 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.764 9.237 0.781 1.00 0.00 H new ATOM 0 HG SER A 24 -5.923 9.746 -0.030 1.00 0.00 H new ATOM 288 N MET A 25 -4.359 13.052 0.834 1.00 0.00 N ATOM 289 CA MET A 25 -5.176 13.844 1.806 1.00 0.00 C ATOM 290 C MET A 25 -5.277 13.088 3.136 1.00 0.00 C ATOM 291 O MET A 25 -4.534 12.162 3.393 1.00 0.00 O ATOM 292 CB MET A 25 -6.583 14.071 1.236 1.00 0.00 C ATOM 293 CG MET A 25 -6.513 14.962 -0.013 1.00 0.00 C ATOM 294 SD MET A 25 -5.788 14.029 -1.386 1.00 0.00 S ATOM 295 CE MET A 25 -5.443 15.444 -2.460 1.00 0.00 C ATOM 0 H MET A 25 -3.605 13.570 0.383 1.00 0.00 H new ATOM 0 HA MET A 25 -4.695 14.807 1.975 1.00 0.00 H new ATOM 0 HB2 MET A 25 -7.040 13.114 0.984 1.00 0.00 H new ATOM 0 HB3 MET A 25 -7.217 14.538 1.989 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.511 15.307 -0.282 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.914 15.849 0.194 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.984 15.095 -3.385 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.374 15.962 -2.690 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.763 16.129 -1.953 1.00 0.00 H new ATOM 305 N THR A 26 -6.193 13.475 3.983 1.00 0.00 N ATOM 306 CA THR A 26 -6.340 12.778 5.293 1.00 0.00 C ATOM 307 C THR A 26 -6.617 11.293 5.052 1.00 0.00 C ATOM 308 O THR A 26 -6.534 10.807 3.941 1.00 0.00 O ATOM 309 CB THR A 26 -7.502 13.395 6.073 1.00 0.00 C ATOM 310 OG1 THR A 26 -8.705 13.229 5.334 1.00 0.00 O ATOM 311 CG2 THR A 26 -7.240 14.886 6.292 1.00 0.00 C ATOM 0 H THR A 26 -6.845 14.243 3.824 1.00 0.00 H new ATOM 0 HA THR A 26 -5.420 12.887 5.868 1.00 0.00 H new ATOM 0 HB THR A 26 -7.594 12.899 7.039 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.452 13.622 5.832 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.069 15.323 6.848 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.317 15.014 6.857 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.147 15.385 5.327 1.00 0.00 H new ATOM 319 N LEU A 27 -6.948 10.567 6.086 1.00 0.00 N ATOM 320 CA LEU A 27 -7.231 9.113 5.916 1.00 0.00 C ATOM 321 C LEU A 27 -8.397 8.946 4.934 1.00 0.00 C ATOM 322 O LEU A 27 -8.910 9.906 4.395 1.00 0.00 O ATOM 323 CB LEU A 27 -7.599 8.499 7.283 1.00 0.00 C ATOM 324 CG LEU A 27 -6.335 8.249 8.124 1.00 0.00 C ATOM 325 CD1 LEU A 27 -5.520 9.545 8.270 1.00 0.00 C ATOM 326 CD2 LEU A 27 -6.753 7.741 9.509 1.00 0.00 C ATOM 0 H LEU A 27 -7.035 10.918 7.040 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.351 8.603 5.525 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.272 9.168 7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.134 7.561 7.134 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.713 7.506 7.626 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.630 9.350 8.868 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.224 9.902 7.284 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.128 10.304 8.762 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.864 7.560 10.114 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.378 8.488 9.997 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.314 6.812 9.402 1.00 0.00 H new ATOM 338 N THR A 28 -8.819 7.733 4.698 1.00 0.00 N ATOM 339 CA THR A 28 -9.947 7.508 3.752 1.00 0.00 C ATOM 340 C THR A 28 -11.227 8.115 4.329 1.00 0.00 C ATOM 341 O THR A 28 -11.373 8.261 5.528 1.00 0.00 O ATOM 342 CB THR A 28 -10.147 6.005 3.544 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.498 5.399 4.781 1.00 0.00 O ATOM 344 CG2 THR A 28 -8.852 5.384 3.019 1.00 0.00 C ATOM 0 H THR A 28 -8.431 6.889 5.120 1.00 0.00 H new ATOM 0 HA THR A 28 -9.718 7.981 2.797 1.00 0.00 H new ATOM 0 HB THR A 28 -10.945 5.842 2.820 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.628 4.437 4.649 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.996 4.314 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.584 5.849 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.052 5.546 3.741 1.00 0.00 H new ATOM 352 N VAL A 29 -12.158 8.472 3.488 1.00 0.00 N ATOM 353 CA VAL A 29 -13.429 9.070 3.988 1.00 0.00 C ATOM 354 C VAL A 29 -14.207 8.022 4.786 1.00 0.00 C ATOM 355 O VAL A 29 -14.139 6.842 4.509 1.00 0.00 O ATOM 356 CB VAL A 29 -14.274 9.550 2.804 1.00 0.00 C ATOM 357 CG1 VAL A 29 -13.548 10.691 2.089 1.00 0.00 C ATOM 358 CG2 VAL A 29 -14.495 8.396 1.821 1.00 0.00 C ATOM 0 H VAL A 29 -12.094 8.375 2.475 1.00 0.00 H new ATOM 0 HA VAL A 29 -13.201 9.919 4.633 1.00 0.00 H new ATOM 0 HB VAL A 29 -15.238 9.901 3.171 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -14.149 11.033 1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -13.394 11.517 2.784 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -12.583 10.338 1.727 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -15.097 8.744 0.981 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.532 8.040 1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -15.014 7.582 2.327 1.00 0.00 H new ATOM 368 N GLN A 30 -14.948 8.445 5.775 1.00 0.00 N ATOM 369 CA GLN A 30 -15.730 7.472 6.589 1.00 0.00 C ATOM 370 C GLN A 30 -16.727 6.739 5.687 1.00 0.00 C ATOM 371 O GLN A 30 -17.101 7.222 4.636 1.00 0.00 O ATOM 372 CB GLN A 30 -16.489 8.218 7.688 1.00 0.00 C ATOM 373 CG GLN A 30 -15.492 8.959 8.581 1.00 0.00 C ATOM 374 CD GLN A 30 -16.250 9.706 9.681 1.00 0.00 C ATOM 375 OE1 GLN A 30 -17.137 9.157 10.305 1.00 0.00 O ATOM 376 NE2 GLN A 30 -15.936 10.946 9.946 1.00 0.00 N ATOM 0 H GLN A 30 -15.045 9.421 6.054 1.00 0.00 H new ATOM 0 HA GLN A 30 -15.051 6.750 7.044 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.192 8.924 7.245 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -17.074 7.516 8.282 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -14.789 8.253 9.024 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -14.907 9.661 7.987 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -15.192 11.407 9.422 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -16.435 11.454 10.677 1.00 0.00 H new ATOM 385 N ALA A 31 -17.162 5.576 6.090 1.00 0.00 N ATOM 386 CA ALA A 31 -18.134 4.815 5.256 1.00 0.00 C ATOM 387 C ALA A 31 -19.466 5.568 5.208 1.00 0.00 C ATOM 388 O ALA A 31 -20.270 5.484 6.115 1.00 0.00 O ATOM 389 CB ALA A 31 -18.354 3.429 5.867 1.00 0.00 C ATOM 0 H ALA A 31 -16.886 5.121 6.960 1.00 0.00 H new ATOM 0 HA ALA A 31 -17.740 4.709 4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.065 2.871 5.257 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.406 2.892 5.901 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.748 3.535 6.878 1.00 0.00 H new TER 395 ALA A 31