USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 152:sc=-0.00836 (180deg=-0.374) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0236) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 81:sc= 1.27 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.307 -1.035 -0.775 1.00 51.51 N ATOM 2 CA GLY A 1 1.733 -0.493 -2.053 1.00 32.45 C ATOM 3 C GLY A 1 0.729 -0.756 -3.157 1.00 73.13 C ATOM 4 O GLY A 1 -0.437 -0.375 -3.049 1.00 11.31 O ATOM 0 H1 GLY A 1 2.027 -0.829 -0.053 1.00 51.51 H new ATOM 0 H2 GLY A 1 0.404 -0.600 -0.497 1.00 51.51 H new ATOM 0 H3 GLY A 1 1.184 -2.064 -0.858 1.00 51.51 H new ATOM 0 HA2 GLY A 1 1.888 0.582 -1.955 1.00 32.45 H new ATOM 0 HA3 GLY A 1 2.693 -0.930 -2.328 1.00 32.45 H new ATOM 8 N ILE A 2 1.181 -1.407 -4.223 1.00 63.53 N ATOM 9 CA ILE A 2 0.314 -1.720 -5.352 1.00 52.33 C ATOM 10 C ILE A 2 -0.868 -2.579 -4.916 1.00 51.03 C ATOM 11 O ILE A 2 -1.890 -2.640 -5.598 1.00 51.44 O ATOM 12 CB ILE A 2 1.083 -2.452 -6.467 1.00 70.35 C ATOM 13 CG1 ILE A 2 2.273 -1.611 -6.934 1.00 55.22 C ATOM 14 CG2 ILE A 2 0.157 -2.763 -7.634 1.00 13.13 C ATOM 15 CD1 ILE A 2 3.150 -2.314 -7.946 1.00 40.21 C ATOM 0 H ILE A 2 2.143 -1.728 -4.329 1.00 63.53 H new ATOM 0 HA ILE A 2 -0.054 -0.770 -5.740 1.00 52.33 H new ATOM 0 HB ILE A 2 1.462 -3.393 -6.068 1.00 70.35 H new ATOM 0 HG12 ILE A 2 1.903 -0.683 -7.369 1.00 55.22 H new ATOM 0 HG13 ILE A 2 2.877 -1.339 -6.069 1.00 55.22 H new ATOM 0 HG21 ILE A 2 0.716 -3.280 -8.414 1.00 13.13 H new ATOM 0 HG22 ILE A 2 -0.660 -3.398 -7.291 1.00 13.13 H new ATOM 0 HG23 ILE A 2 -0.249 -1.834 -8.034 1.00 13.13 H new ATOM 0 HD11 ILE A 2 3.973 -1.659 -8.232 1.00 40.21 H new ATOM 0 HD12 ILE A 2 3.550 -3.229 -7.508 1.00 40.21 H new ATOM 0 HD13 ILE A 2 2.560 -2.562 -8.829 1.00 40.21 H new ATOM 27 N GLY A 3 -0.721 -3.242 -3.773 1.00 13.41 N ATOM 28 CA GLY A 3 -1.785 -4.088 -3.264 1.00 0.41 C ATOM 29 C GLY A 3 -3.133 -3.395 -3.277 1.00 52.03 C ATOM 30 O GLY A 3 -4.170 -4.040 -3.434 1.00 60.22 O ATOM 0 H GLY A 3 0.116 -3.208 -3.190 1.00 13.41 H new ATOM 0 HA2 GLY A 3 -1.841 -4.996 -3.864 1.00 0.41 H new ATOM 0 HA3 GLY A 3 -1.547 -4.393 -2.245 1.00 0.41 H new ATOM 34 N LYS A 4 -3.121 -2.077 -3.111 1.00 11.24 N ATOM 35 CA LYS A 4 -4.352 -1.295 -3.104 1.00 4.35 C ATOM 36 C LYS A 4 -4.737 -0.874 -4.518 1.00 41.31 C ATOM 37 O LYS A 4 -5.919 -0.743 -4.837 1.00 42.23 O ATOM 38 CB LYS A 4 -4.188 -0.057 -2.218 1.00 54.04 C ATOM 39 CG LYS A 4 -3.057 0.858 -2.654 1.00 61.33 C ATOM 40 CD LYS A 4 -3.572 2.229 -3.059 1.00 34.35 C ATOM 41 CE LYS A 4 -2.601 3.329 -2.659 1.00 54.21 C ATOM 42 NZ LYS A 4 -3.121 4.681 -3.007 1.00 34.34 N ATOM 0 H LYS A 4 -2.272 -1.527 -2.979 1.00 11.24 H new ATOM 0 HA LYS A 4 -5.149 -1.920 -2.701 1.00 4.35 H new ATOM 0 HB2 LYS A 4 -5.121 0.507 -2.219 1.00 54.04 H new ATOM 0 HB3 LYS A 4 -4.010 -0.377 -1.191 1.00 54.04 H new ATOM 0 HG2 LYS A 4 -2.340 0.964 -1.840 1.00 61.33 H new ATOM 0 HG3 LYS A 4 -2.525 0.406 -3.491 1.00 61.33 H new ATOM 0 HD2 LYS A 4 -3.730 2.256 -4.137 1.00 34.35 H new ATOM 0 HD3 LYS A 4 -4.540 2.408 -2.591 1.00 34.35 H new ATOM 0 HE2 LYS A 4 -2.415 3.277 -1.586 1.00 54.21 H new ATOM 0 HE3 LYS A 4 -1.645 3.168 -3.157 1.00 54.21 H new ATOM 0 HZ1 LYS A 4 -2.728 5.384 -2.349 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -2.840 4.921 -3.979 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -4.159 4.683 -2.936 1.00 34.34 H new ATOM 56 N PHE A 5 -3.732 -0.664 -5.363 1.00 34.44 N ATOM 57 CA PHE A 5 -3.967 -0.259 -6.744 1.00 5.14 C ATOM 58 C PHE A 5 -4.866 -1.262 -7.460 1.00 41.00 C ATOM 59 O PHE A 5 -5.822 -0.883 -8.138 1.00 1.42 O ATOM 60 CB PHE A 5 -2.638 -0.124 -7.490 1.00 63.22 C ATOM 61 CG PHE A 5 -2.670 0.897 -8.591 1.00 65.01 C ATOM 62 CD1 PHE A 5 -3.876 1.364 -9.086 1.00 15.43 C ATOM 63 CD2 PHE A 5 -1.493 1.390 -9.131 1.00 64.21 C ATOM 64 CE1 PHE A 5 -3.908 2.303 -10.099 1.00 54.53 C ATOM 65 CE2 PHE A 5 -1.518 2.329 -10.145 1.00 12.44 C ATOM 66 CZ PHE A 5 -2.728 2.787 -10.629 1.00 1.55 C ATOM 0 H PHE A 5 -2.748 -0.768 -5.115 1.00 34.44 H new ATOM 0 HA PHE A 5 -4.470 0.708 -6.733 1.00 5.14 H new ATOM 0 HB2 PHE A 5 -1.857 0.145 -6.779 1.00 63.22 H new ATOM 0 HB3 PHE A 5 -2.367 -1.092 -7.911 1.00 63.22 H new ATOM 0 HD1 PHE A 5 -4.802 0.990 -8.675 1.00 15.43 H new ATOM 0 HD2 PHE A 5 -0.544 1.036 -8.755 1.00 64.21 H new ATOM 0 HE1 PHE A 5 -4.855 2.658 -10.476 1.00 54.53 H new ATOM 0 HE2 PHE A 5 -0.593 2.704 -10.558 1.00 12.44 H new ATOM 0 HZ PHE A 5 -2.751 3.522 -11.420 1.00 1.55 H new ATOM 76 N LEU A 6 -4.553 -2.544 -7.306 1.00 3.44 N ATOM 77 CA LEU A 6 -5.331 -3.603 -7.938 1.00 34.14 C ATOM 78 C LEU A 6 -6.724 -3.697 -7.322 1.00 2.21 C ATOM 79 O LEU A 6 -7.674 -4.134 -7.972 1.00 1.14 O ATOM 80 CB LEU A 6 -4.609 -4.945 -7.801 1.00 14.32 C ATOM 81 CG LEU A 6 -4.638 -5.851 -9.032 1.00 51.00 C ATOM 82 CD1 LEU A 6 -6.068 -6.071 -9.499 1.00 74.35 C ATOM 83 CD2 LEU A 6 -3.795 -5.257 -10.151 1.00 22.30 C ATOM 0 H LEU A 6 -3.765 -2.875 -6.749 1.00 3.44 H new ATOM 0 HA LEU A 6 -5.437 -3.361 -8.995 1.00 34.14 H new ATOM 0 HB2 LEU A 6 -3.568 -4.750 -7.542 1.00 14.32 H new ATOM 0 HB3 LEU A 6 -5.049 -5.488 -6.965 1.00 14.32 H new ATOM 0 HG LEU A 6 -4.214 -6.817 -8.758 1.00 51.00 H new ATOM 0 HD11 LEU A 6 -6.069 -6.718 -10.376 1.00 74.35 H new ATOM 0 HD12 LEU A 6 -6.643 -6.541 -8.701 1.00 74.35 H new ATOM 0 HD13 LEU A 6 -6.519 -5.112 -9.755 1.00 74.35 H new ATOM 0 HD21 LEU A 6 -3.827 -5.915 -11.019 1.00 22.30 H new ATOM 0 HD22 LEU A 6 -4.189 -4.278 -10.423 1.00 22.30 H new ATOM 0 HD23 LEU A 6 -2.764 -5.152 -9.813 1.00 22.30 H new ATOM 95 N LYS A 7 -6.838 -3.282 -6.065 1.00 13.41 N ATOM 96 CA LYS A 7 -8.115 -3.315 -5.361 1.00 3.30 C ATOM 97 C LYS A 7 -9.075 -2.273 -5.926 1.00 2.43 C ATOM 98 O LYS A 7 -10.265 -2.538 -6.098 1.00 4.01 O ATOM 99 CB LYS A 7 -7.902 -3.070 -3.865 1.00 72.43 C ATOM 100 CG LYS A 7 -7.970 -4.335 -3.027 1.00 14.14 C ATOM 101 CD LYS A 7 -8.076 -4.016 -1.545 1.00 22.23 C ATOM 102 CE LYS A 7 -6.716 -4.070 -0.865 1.00 32.11 C ATOM 103 NZ LYS A 7 -6.254 -5.471 -0.660 1.00 44.32 N ATOM 0 H LYS A 7 -6.061 -2.919 -5.512 1.00 13.41 H new ATOM 0 HA LYS A 7 -8.554 -4.302 -5.503 1.00 3.30 H new ATOM 0 HB2 LYS A 7 -6.931 -2.598 -3.717 1.00 72.43 H new ATOM 0 HB3 LYS A 7 -8.656 -2.367 -3.509 1.00 72.43 H new ATOM 0 HG2 LYS A 7 -8.830 -4.931 -3.334 1.00 14.14 H new ATOM 0 HG3 LYS A 7 -7.082 -4.940 -3.207 1.00 14.14 H new ATOM 0 HD2 LYS A 7 -8.510 -3.025 -1.415 1.00 22.23 H new ATOM 0 HD3 LYS A 7 -8.752 -4.725 -1.066 1.00 22.23 H new ATOM 0 HE2 LYS A 7 -5.986 -3.532 -1.469 1.00 32.11 H new ATOM 0 HE3 LYS A 7 -6.771 -3.561 0.097 1.00 32.11 H new ATOM 0 HZ1 LYS A 7 -5.384 -5.470 -0.090 1.00 44.32 H new ATOM 0 HZ2 LYS A 7 -6.992 -6.011 -0.164 1.00 44.32 H new ATOM 0 HZ3 LYS A 7 -6.063 -5.912 -1.582 1.00 44.32 H new ATOM 117 N LYS A 8 -8.550 -1.086 -6.214 1.00 33.32 N ATOM 118 CA LYS A 8 -9.359 -0.004 -6.762 1.00 74.20 C ATOM 119 C LYS A 8 -9.450 -0.108 -8.281 1.00 62.41 C ATOM 120 O LYS A 8 -10.414 0.356 -8.888 1.00 52.31 O ATOM 121 CB LYS A 8 -8.770 1.352 -6.367 1.00 65.44 C ATOM 122 CG LYS A 8 -8.313 1.418 -4.920 1.00 53.52 C ATOM 123 CD LYS A 8 -9.354 0.834 -3.980 1.00 0.01 C ATOM 124 CE LYS A 8 -10.727 1.444 -4.219 1.00 64.03 C ATOM 125 NZ LYS A 8 -10.766 2.885 -3.846 1.00 10.01 N ATOM 0 H LYS A 8 -7.567 -0.849 -6.077 1.00 33.32 H new ATOM 0 HA LYS A 8 -10.364 -0.091 -6.349 1.00 74.20 H new ATOM 0 HB2 LYS A 8 -7.924 1.574 -7.017 1.00 65.44 H new ATOM 0 HB3 LYS A 8 -9.517 2.127 -6.539 1.00 65.44 H new ATOM 0 HG2 LYS A 8 -7.375 0.874 -4.809 1.00 53.52 H new ATOM 0 HG3 LYS A 8 -8.115 2.454 -4.647 1.00 53.52 H new ATOM 0 HD2 LYS A 8 -9.406 -0.246 -4.119 1.00 0.01 H new ATOM 0 HD3 LYS A 8 -9.052 1.009 -2.947 1.00 0.01 H new ATOM 0 HE2 LYS A 8 -10.996 1.333 -5.270 1.00 64.03 H new ATOM 0 HE3 LYS A 8 -11.472 0.899 -3.640 1.00 64.03 H new ATOM 0 HZ1 LYS A 8 -11.718 3.264 -4.024 1.00 10.01 H new ATOM 0 HZ2 LYS A 8 -10.534 2.989 -2.837 1.00 10.01 H new ATOM 0 HZ3 LYS A 8 -10.073 3.410 -4.416 1.00 10.01 H new ATOM 139 N ALA A 9 -8.440 -0.722 -8.889 1.00 22.32 N ATOM 140 CA ALA A 9 -8.408 -0.890 -10.336 1.00 62.43 C ATOM 141 C ALA A 9 -9.620 -1.675 -10.825 1.00 34.42 C ATOM 142 O ALA A 9 -9.966 -1.634 -12.006 1.00 3.41 O ATOM 143 CB ALA A 9 -7.122 -1.585 -10.759 1.00 23.24 C ATOM 0 H ALA A 9 -7.633 -1.111 -8.401 1.00 22.32 H new ATOM 0 HA ALA A 9 -8.441 0.100 -10.792 1.00 62.43 H new ATOM 0 HB1 ALA A 9 -7.112 -1.704 -11.842 1.00 23.24 H new ATOM 0 HB2 ALA A 9 -6.266 -0.984 -10.452 1.00 23.24 H new ATOM 0 HB3 ALA A 9 -7.066 -2.565 -10.286 1.00 23.24 H new ATOM 149 N LYS A 10 -10.264 -2.392 -9.909 1.00 45.02 N ATOM 150 CA LYS A 10 -11.439 -3.187 -10.246 1.00 4.14 C ATOM 151 C LYS A 10 -12.656 -2.294 -10.461 1.00 14.15 C ATOM 152 O LYS A 10 -13.479 -2.549 -11.340 1.00 72.31 O ATOM 153 CB LYS A 10 -11.727 -4.203 -9.138 1.00 1.32 C ATOM 154 CG LYS A 10 -10.539 -5.087 -8.799 1.00 11.41 C ATOM 155 CD LYS A 10 -10.441 -5.340 -7.304 1.00 10.21 C ATOM 156 CE LYS A 10 -10.979 -6.714 -6.935 1.00 11.32 C ATOM 157 NZ LYS A 10 -10.457 -7.179 -5.620 1.00 12.11 N ATOM 0 H LYS A 10 -9.991 -2.438 -8.927 1.00 45.02 H new ATOM 0 HA LYS A 10 -11.233 -3.720 -11.174 1.00 4.14 H new ATOM 0 HB2 LYS A 10 -12.040 -3.670 -8.240 1.00 1.32 H new ATOM 0 HB3 LYS A 10 -12.563 -4.833 -9.443 1.00 1.32 H new ATOM 0 HG2 LYS A 10 -10.630 -6.038 -9.325 1.00 11.41 H new ATOM 0 HG3 LYS A 10 -9.621 -4.615 -9.150 1.00 11.41 H new ATOM 0 HD2 LYS A 10 -9.401 -5.258 -6.987 1.00 10.21 H new ATOM 0 HD3 LYS A 10 -10.999 -4.573 -6.767 1.00 10.21 H new ATOM 0 HE2 LYS A 10 -12.068 -6.681 -6.902 1.00 11.32 H new ATOM 0 HE3 LYS A 10 -10.705 -7.431 -7.709 1.00 11.32 H new ATOM 0 HZ1 LYS A 10 -10.847 -8.119 -5.404 1.00 12.11 H new ATOM 0 HZ2 LYS A 10 -9.419 -7.235 -5.659 1.00 12.11 H new ATOM 0 HZ3 LYS A 10 -10.740 -6.508 -4.877 1.00 12.11 H new ATOM 171 N LYS A 11 -12.765 -1.245 -9.653 1.00 2.44 N ATOM 172 CA LYS A 11 -13.880 -0.311 -9.755 1.00 72.25 C ATOM 173 C LYS A 11 -13.384 1.097 -10.068 1.00 73.13 C ATOM 174 O LYS A 11 -13.457 1.552 -11.209 1.00 62.10 O ATOM 175 CB LYS A 11 -14.686 -0.302 -8.455 1.00 32.34 C ATOM 176 CG LYS A 11 -15.625 -1.488 -8.312 1.00 64.13 C ATOM 177 CD LYS A 11 -15.092 -2.504 -7.316 1.00 33.13 C ATOM 178 CE LYS A 11 -15.283 -2.032 -5.882 1.00 51.25 C ATOM 179 NZ LYS A 11 -15.974 -3.054 -5.049 1.00 31.11 N ATOM 0 H LYS A 11 -12.093 -1.020 -8.919 1.00 2.44 H new ATOM 0 HA LYS A 11 -14.523 -0.640 -10.571 1.00 72.25 H new ATOM 0 HB2 LYS A 11 -13.997 -0.291 -7.610 1.00 32.34 H new ATOM 0 HB3 LYS A 11 -15.267 0.619 -8.404 1.00 32.34 H new ATOM 0 HG2 LYS A 11 -16.606 -1.140 -7.988 1.00 64.13 H new ATOM 0 HG3 LYS A 11 -15.761 -1.965 -9.283 1.00 64.13 H new ATOM 0 HD2 LYS A 11 -15.603 -3.457 -7.458 1.00 33.13 H new ATOM 0 HD3 LYS A 11 -14.033 -2.679 -7.505 1.00 33.13 H new ATOM 0 HE2 LYS A 11 -14.312 -1.802 -5.443 1.00 51.25 H new ATOM 0 HE3 LYS A 11 -15.862 -1.108 -5.878 1.00 51.25 H new ATOM 0 HZ1 LYS A 11 -16.085 -2.694 -4.079 1.00 31.11 H new ATOM 0 HZ2 LYS A 11 -16.911 -3.255 -5.453 1.00 31.11 H new ATOM 0 HZ3 LYS A 11 -15.409 -3.927 -5.032 1.00 31.11 H new ATOM 193 N GLY A 12 -12.879 1.782 -9.047 1.00 42.20 N ATOM 194 CA GLY A 12 -12.377 3.131 -9.235 1.00 20.14 C ATOM 195 C GLY A 12 -10.863 3.186 -9.276 1.00 62.44 C ATOM 196 O GLY A 12 -10.212 3.346 -8.243 1.00 72.03 O ATOM 0 H GLY A 12 -12.808 1.427 -8.093 1.00 42.20 H new ATOM 0 HA2 GLY A 12 -12.777 3.538 -10.163 1.00 20.14 H new ATOM 0 HA3 GLY A 12 -12.739 3.766 -8.426 1.00 20.14 H new ATOM 200 N ILE A 13 -10.300 3.050 -10.473 1.00 13.44 N ATOM 201 CA ILE A 13 -8.853 3.085 -10.644 1.00 72.30 C ATOM 202 C ILE A 13 -8.341 4.520 -10.708 1.00 71.41 C ATOM 203 O ILE A 13 -7.200 4.800 -10.343 1.00 33.43 O ATOM 204 CB ILE A 13 -8.420 2.339 -11.920 1.00 43.31 C ATOM 205 CG1 ILE A 13 -6.952 1.919 -11.818 1.00 0.13 C ATOM 206 CG2 ILE A 13 -8.642 3.213 -13.145 1.00 42.34 C ATOM 207 CD1 ILE A 13 -6.024 2.750 -12.676 1.00 12.43 C ATOM 0 H ILE A 13 -10.824 2.915 -11.338 1.00 13.44 H new ATOM 0 HA ILE A 13 -8.420 2.587 -9.777 1.00 72.30 H new ATOM 0 HB ILE A 13 -9.029 1.441 -12.023 1.00 43.31 H new ATOM 0 HG12 ILE A 13 -6.634 1.991 -10.778 1.00 0.13 H new ATOM 0 HG13 ILE A 13 -6.861 0.872 -12.108 1.00 0.13 H new ATOM 0 HG21 ILE A 13 -8.331 2.672 -14.039 1.00 42.34 H new ATOM 0 HG22 ILE A 13 -9.699 3.467 -13.224 1.00 42.34 H new ATOM 0 HG23 ILE A 13 -8.055 4.127 -13.051 1.00 42.34 H new ATOM 0 HD11 ILE A 13 -5.000 2.396 -12.553 1.00 12.43 H new ATOM 0 HD12 ILE A 13 -6.317 2.659 -13.722 1.00 12.43 H new ATOM 0 HD13 ILE A 13 -6.085 3.795 -12.372 1.00 12.43 H new ATOM 219 N GLY A 14 -9.194 5.427 -11.174 1.00 74.42 N ATOM 220 CA GLY A 14 -8.811 6.823 -11.276 1.00 61.51 C ATOM 221 C GLY A 14 -8.479 7.433 -9.929 1.00 35.43 C ATOM 222 O GLY A 14 -8.085 8.595 -9.846 1.00 40.35 O ATOM 0 H GLY A 14 -10.144 5.220 -11.483 1.00 74.42 H new ATOM 0 HA2 GLY A 14 -7.947 6.912 -11.935 1.00 61.51 H new ATOM 0 HA3 GLY A 14 -9.623 7.386 -11.736 1.00 61.51 H new ATOM 226 N ALA A 15 -8.642 6.647 -8.869 1.00 64.12 N ATOM 227 CA ALA A 15 -8.356 7.117 -7.519 1.00 75.51 C ATOM 228 C ALA A 15 -6.911 6.826 -7.130 1.00 61.44 C ATOM 229 O ALA A 15 -6.208 7.697 -6.619 1.00 24.02 O ATOM 230 CB ALA A 15 -9.312 6.474 -6.524 1.00 40.52 C ATOM 0 H ALA A 15 -8.970 5.683 -8.919 1.00 64.12 H new ATOM 0 HA ALA A 15 -8.499 8.197 -7.499 1.00 75.51 H new ATOM 0 HB1 ALA A 15 -9.088 6.833 -5.520 1.00 40.52 H new ATOM 0 HB2 ALA A 15 -10.338 6.737 -6.783 1.00 40.52 H new ATOM 0 HB3 ALA A 15 -9.196 5.391 -6.556 1.00 40.52 H new ATOM 236 N VAL A 16 -6.473 5.595 -7.376 1.00 31.31 N ATOM 237 CA VAL A 16 -5.111 5.189 -7.052 1.00 3.02 C ATOM 238 C VAL A 16 -4.112 5.775 -8.044 1.00 12.14 C ATOM 239 O VAL A 16 -3.130 6.408 -7.652 1.00 72.45 O ATOM 240 CB VAL A 16 -4.969 3.655 -7.043 1.00 1.40 C ATOM 241 CG1 VAL A 16 -3.560 3.252 -6.635 1.00 33.42 C ATOM 242 CG2 VAL A 16 -6.001 3.031 -6.117 1.00 31.45 C ATOM 0 H VAL A 16 -7.042 4.862 -7.799 1.00 31.31 H new ATOM 0 HA VAL A 16 -4.896 5.572 -6.054 1.00 3.02 H new ATOM 0 HB VAL A 16 -5.149 3.284 -8.052 1.00 1.40 H new ATOM 0 HG11 VAL A 16 -3.478 2.165 -6.634 1.00 33.42 H new ATOM 0 HG12 VAL A 16 -2.843 3.669 -7.342 1.00 33.42 H new ATOM 0 HG13 VAL A 16 -3.348 3.633 -5.636 1.00 33.42 H new ATOM 0 HG21 VAL A 16 -5.887 1.947 -6.123 1.00 31.45 H new ATOM 0 HG22 VAL A 16 -5.855 3.406 -5.104 1.00 31.45 H new ATOM 0 HG23 VAL A 16 -7.002 3.292 -6.460 1.00 31.45 H new ATOM 252 N LEU A 17 -4.369 5.562 -9.329 1.00 73.43 N ATOM 253 CA LEU A 17 -3.493 6.069 -10.379 1.00 50.43 C ATOM 254 C LEU A 17 -3.392 7.590 -10.316 1.00 53.14 C ATOM 255 O LEU A 17 -2.412 8.178 -10.774 1.00 73.04 O ATOM 256 CB LEU A 17 -4.008 5.637 -11.754 1.00 3.45 C ATOM 257 CG LEU A 17 -4.702 6.720 -12.581 1.00 63.20 C ATOM 258 CD1 LEU A 17 -3.677 7.558 -13.330 1.00 75.12 C ATOM 259 CD2 LEU A 17 -5.695 6.095 -13.551 1.00 5.44 C ATOM 0 H LEU A 17 -5.177 5.041 -9.669 1.00 73.43 H new ATOM 0 HA LEU A 17 -2.499 5.650 -10.222 1.00 50.43 H new ATOM 0 HB2 LEU A 17 -3.167 5.251 -12.330 1.00 3.45 H new ATOM 0 HB3 LEU A 17 -4.705 4.811 -11.616 1.00 3.45 H new ATOM 0 HG LEU A 17 -5.250 7.374 -11.903 1.00 63.20 H new ATOM 0 HD11 LEU A 17 -4.189 8.324 -13.913 1.00 75.12 H new ATOM 0 HD12 LEU A 17 -3.005 8.034 -12.616 1.00 75.12 H new ATOM 0 HD13 LEU A 17 -3.102 6.917 -13.998 1.00 75.12 H new ATOM 0 HD21 LEU A 17 -6.180 6.880 -14.131 1.00 5.44 H new ATOM 0 HD22 LEU A 17 -5.169 5.418 -14.224 1.00 5.44 H new ATOM 0 HD23 LEU A 17 -6.448 5.539 -12.993 1.00 5.44 H new ATOM 271 N LYS A 18 -4.411 8.222 -9.744 1.00 54.22 N ATOM 272 CA LYS A 18 -4.438 9.674 -9.617 1.00 45.51 C ATOM 273 C LYS A 18 -3.529 10.138 -8.483 1.00 31.22 C ATOM 274 O LYS A 18 -2.763 11.089 -8.637 1.00 13.44 O ATOM 275 CB LYS A 18 -5.868 10.160 -9.370 1.00 23.31 C ATOM 276 CG LYS A 18 -5.946 11.588 -8.858 1.00 24.52 C ATOM 277 CD LYS A 18 -7.364 12.128 -8.928 1.00 2.43 C ATOM 278 CE LYS A 18 -8.318 11.302 -8.079 1.00 1.33 C ATOM 279 NZ LYS A 18 -8.993 12.128 -7.040 1.00 2.44 N ATOM 0 H LYS A 18 -5.230 7.751 -9.361 1.00 54.22 H new ATOM 0 HA LYS A 18 -4.072 10.101 -10.551 1.00 45.51 H new ATOM 0 HB2 LYS A 18 -6.434 10.085 -10.299 1.00 23.31 H new ATOM 0 HB3 LYS A 18 -6.348 9.498 -8.649 1.00 23.31 H new ATOM 0 HG2 LYS A 18 -5.592 11.626 -7.828 1.00 24.52 H new ATOM 0 HG3 LYS A 18 -5.284 12.223 -9.447 1.00 24.52 H new ATOM 0 HD2 LYS A 18 -7.377 13.164 -8.589 1.00 2.43 H new ATOM 0 HD3 LYS A 18 -7.704 12.128 -9.964 1.00 2.43 H new ATOM 0 HE2 LYS A 18 -9.069 10.841 -8.721 1.00 1.33 H new ATOM 0 HE3 LYS A 18 -7.769 10.492 -7.599 1.00 1.33 H new ATOM 0 HZ1 LYS A 18 -9.635 11.529 -6.483 1.00 2.44 H new ATOM 0 HZ2 LYS A 18 -8.278 12.548 -6.412 1.00 2.44 H new ATOM 0 HZ3 LYS A 18 -9.538 12.885 -7.499 1.00 2.44 H new ATOM 293 N VAL A 19 -3.618 9.458 -7.344 1.00 12.11 N ATOM 294 CA VAL A 19 -2.802 9.799 -6.185 1.00 34.45 C ATOM 295 C VAL A 19 -1.372 9.297 -6.353 1.00 14.45 C ATOM 296 O VAL A 19 -0.417 9.972 -5.967 1.00 1.32 O ATOM 297 CB VAL A 19 -3.393 9.209 -4.890 1.00 63.50 C ATOM 298 CG1 VAL A 19 -4.740 9.843 -4.580 1.00 21.13 C ATOM 299 CG2 VAL A 19 -3.519 7.697 -5.003 1.00 74.14 C ATOM 0 H VAL A 19 -4.247 8.668 -7.199 1.00 12.11 H new ATOM 0 HA VAL A 19 -2.796 10.886 -6.111 1.00 34.45 H new ATOM 0 HB VAL A 19 -2.715 9.434 -4.066 1.00 63.50 H new ATOM 0 HG11 VAL A 19 -5.142 9.414 -3.662 1.00 21.13 H new ATOM 0 HG12 VAL A 19 -4.615 10.918 -4.453 1.00 21.13 H new ATOM 0 HG13 VAL A 19 -5.430 9.652 -5.402 1.00 21.13 H new ATOM 0 HG21 VAL A 19 -3.938 7.297 -4.080 1.00 74.14 H new ATOM 0 HG22 VAL A 19 -4.175 7.448 -5.837 1.00 74.14 H new ATOM 0 HG23 VAL A 19 -2.534 7.262 -5.173 1.00 74.14 H new ATOM 309 N LEU A 20 -1.232 8.110 -6.931 1.00 21.20 N ATOM 310 CA LEU A 20 0.083 7.517 -7.151 1.00 73.14 C ATOM 311 C LEU A 20 0.972 8.452 -7.964 1.00 64.03 C ATOM 312 O LEU A 20 2.200 8.373 -7.899 1.00 34.33 O ATOM 313 CB LEU A 20 -0.056 6.174 -7.870 1.00 21.30 C ATOM 314 CG LEU A 20 0.019 4.929 -6.986 1.00 32.54 C ATOM 315 CD1 LEU A 20 1.461 4.629 -6.606 1.00 53.20 C ATOM 316 CD2 LEU A 20 -0.836 5.107 -5.740 1.00 15.23 C ATOM 0 H LEU A 20 -2.012 7.539 -7.256 1.00 21.20 H new ATOM 0 HA LEU A 20 0.549 7.356 -6.179 1.00 73.14 H new ATOM 0 HB2 LEU A 20 -1.010 6.164 -8.397 1.00 21.30 H new ATOM 0 HB3 LEU A 20 0.727 6.106 -8.626 1.00 21.30 H new ATOM 0 HG LEU A 20 -0.370 4.082 -7.552 1.00 32.54 H new ATOM 0 HD11 LEU A 20 1.494 3.740 -5.977 1.00 53.20 H new ATOM 0 HD12 LEU A 20 2.047 4.457 -7.509 1.00 53.20 H new ATOM 0 HD13 LEU A 20 1.877 5.475 -6.060 1.00 53.20 H new ATOM 0 HD21 LEU A 20 -0.770 4.211 -5.123 1.00 15.23 H new ATOM 0 HD22 LEU A 20 -0.478 5.966 -5.172 1.00 15.23 H new ATOM 0 HD23 LEU A 20 -1.873 5.272 -6.031 1.00 15.23 H new ATOM 328 N THR A 21 0.346 9.340 -8.730 1.00 14.11 N ATOM 329 CA THR A 21 1.080 10.291 -9.555 1.00 13.34 C ATOM 330 C THR A 21 1.507 11.508 -8.742 1.00 51.43 C ATOM 331 O THR A 21 2.396 12.258 -9.148 1.00 15.52 O ATOM 332 CB THR A 21 0.237 10.760 -10.756 1.00 45.11 C ATOM 333 OG1 THR A 21 -0.237 9.628 -11.493 1.00 73.02 O ATOM 334 CG2 THR A 21 1.054 11.661 -11.671 1.00 32.14 C ATOM 0 H THR A 21 -0.669 9.420 -8.796 1.00 14.11 H new ATOM 0 HA THR A 21 1.966 9.774 -9.923 1.00 13.34 H new ATOM 0 HB THR A 21 -0.613 11.328 -10.376 1.00 45.11 H new ATOM 0 HG1 THR A 21 -1.031 9.259 -11.052 1.00 73.02 H new ATOM 0 HG21 THR A 21 0.438 11.980 -12.512 1.00 32.14 H new ATOM 0 HG22 THR A 21 1.390 12.536 -11.115 1.00 32.14 H new ATOM 0 HG23 THR A 21 1.920 11.113 -12.043 1.00 32.14 H new ATOM 342 N THR A 22 0.869 11.700 -7.592 1.00 22.25 N ATOM 343 CA THR A 22 1.183 12.826 -6.722 1.00 0.41 C ATOM 344 C THR A 22 2.416 12.539 -5.872 1.00 74.44 C ATOM 345 O THR A 22 3.057 13.455 -5.361 1.00 13.43 O ATOM 346 CB THR A 22 0.002 13.166 -5.794 1.00 34.34 C ATOM 347 OG1 THR A 22 -1.162 13.466 -6.572 1.00 34.22 O ATOM 348 CG2 THR A 22 0.339 14.349 -4.899 1.00 53.11 C ATOM 0 H THR A 22 0.131 11.089 -7.241 1.00 22.25 H new ATOM 0 HA THR A 22 1.383 13.679 -7.371 1.00 0.41 H new ATOM 0 HB THR A 22 -0.196 12.299 -5.163 1.00 34.34 H new ATOM 0 HG1 THR A 22 -1.909 13.679 -5.974 1.00 34.22 H new ATOM 0 HG21 THR A 22 -0.511 14.570 -4.253 1.00 53.11 H new ATOM 0 HG22 THR A 22 1.207 14.106 -4.286 1.00 53.11 H new ATOM 0 HG23 THR A 22 0.562 15.220 -5.516 1.00 53.11 H new ATOM 356 N GLY A 23 2.743 11.258 -5.727 1.00 13.02 N ATOM 357 CA GLY A 23 3.899 10.873 -4.939 1.00 34.34 C ATOM 358 C GLY A 23 4.979 10.218 -5.776 1.00 22.31 C ATOM 359 O GLY A 23 6.140 10.157 -5.368 1.00 31.20 O ATOM 0 H GLY A 23 2.228 10.481 -6.141 1.00 13.02 H new ATOM 0 HA2 GLY A 23 4.310 11.755 -4.447 1.00 34.34 H new ATOM 0 HA3 GLY A 23 3.586 10.186 -4.153 1.00 34.34 H new ATOM 363 N LEU A 24 4.599 9.725 -6.949 1.00 74.42 N ATOM 364 CA LEU A 24 5.544 9.069 -7.846 1.00 74.43 C ATOM 365 C LEU A 24 5.752 9.892 -9.114 1.00 25.45 C ATOM 366 O LEU A 24 6.598 10.786 -9.153 1.00 74.50 O ATOM 367 CB LEU A 24 5.045 7.669 -8.210 1.00 14.11 C ATOM 368 CG LEU A 24 6.108 6.571 -8.268 1.00 14.54 C ATOM 369 CD1 LEU A 24 7.192 6.931 -9.271 1.00 5.32 C ATOM 370 CD2 LEU A 24 6.709 6.339 -6.889 1.00 61.54 C ATOM 0 H LEU A 24 3.643 9.767 -7.302 1.00 74.42 H new ATOM 0 HA LEU A 24 6.499 8.984 -7.328 1.00 74.43 H new ATOM 0 HB2 LEU A 24 4.287 7.375 -7.484 1.00 14.11 H new ATOM 0 HB3 LEU A 24 4.553 7.722 -9.181 1.00 14.11 H new ATOM 0 HG LEU A 24 5.632 5.647 -8.595 1.00 14.54 H new ATOM 0 HD11 LEU A 24 7.940 6.138 -9.299 1.00 5.32 H new ATOM 0 HD12 LEU A 24 6.749 7.047 -10.260 1.00 5.32 H new ATOM 0 HD13 LEU A 24 7.666 7.867 -8.974 1.00 5.32 H new ATOM 0 HD21 LEU A 24 7.464 5.555 -6.948 1.00 61.54 H new ATOM 0 HD22 LEU A 24 7.170 7.260 -6.534 1.00 61.54 H new ATOM 0 HD23 LEU A 24 5.924 6.036 -6.196 1.00 61.54 H new TER 382 LEU A 24