USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 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 Set 1.1: A 8 LYS NZ :NH3+ -120:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 144:sc= 0.00749 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 100:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.847 0.942 -1.661 1.00 22.23 N ATOM 2 CA GLY A 1 2.053 -0.353 -2.283 1.00 33.13 C ATOM 3 C GLY A 1 1.028 -0.648 -3.360 1.00 32.22 C ATOM 4 O GLY A 1 -0.147 -0.309 -3.217 1.00 52.33 O ATOM 0 H1 GLY A 1 2.081 0.883 -0.649 1.00 22.23 H new ATOM 0 H2 GLY A 1 2.460 1.648 -2.117 1.00 22.23 H new ATOM 0 H3 GLY A 1 0.852 1.225 -1.770 1.00 22.23 H new ATOM 0 HA2 GLY A 1 3.052 -0.389 -2.717 1.00 33.13 H new ATOM 0 HA3 GLY A 1 2.008 -1.130 -1.520 1.00 33.13 H new ATOM 8 N ILE A 2 1.473 -1.280 -4.440 1.00 71.35 N ATOM 9 CA ILE A 2 0.586 -1.620 -5.546 1.00 15.01 C ATOM 10 C ILE A 2 -0.552 -2.523 -5.080 1.00 43.04 C ATOM 11 O ILE A 2 -1.587 -2.624 -5.737 1.00 40.33 O ATOM 12 CB ILE A 2 1.349 -2.320 -6.686 1.00 34.54 C ATOM 13 CG1 ILE A 2 2.495 -1.436 -7.181 1.00 14.24 C ATOM 14 CG2 ILE A 2 0.402 -2.658 -7.827 1.00 71.55 C ATOM 15 CD1 ILE A 2 3.377 -2.109 -8.208 1.00 42.02 C ATOM 0 H ILE A 2 2.443 -1.567 -4.573 1.00 71.35 H new ATOM 0 HA ILE A 2 0.173 -0.683 -5.919 1.00 15.01 H new ATOM 0 HB ILE A 2 1.772 -3.249 -6.303 1.00 34.54 H new ATOM 0 HG12 ILE A 2 2.080 -0.525 -7.612 1.00 14.24 H new ATOM 0 HG13 ILE A 2 3.106 -1.137 -6.329 1.00 14.24 H new ATOM 0 HG21 ILE A 2 0.956 -3.152 -8.625 1.00 71.55 H new ATOM 0 HG22 ILE A 2 -0.382 -3.322 -7.464 1.00 71.55 H new ATOM 0 HG23 ILE A 2 -0.047 -1.742 -8.210 1.00 71.55 H new ATOM 0 HD11 ILE A 2 4.168 -1.424 -8.514 1.00 42.02 H new ATOM 0 HD12 ILE A 2 3.821 -3.005 -7.775 1.00 42.02 H new ATOM 0 HD13 ILE A 2 2.779 -2.384 -9.077 1.00 42.02 H new ATOM 27 N GLY A 3 -0.352 -3.178 -3.940 1.00 42.53 N ATOM 28 CA GLY A 3 -1.370 -4.063 -3.405 1.00 4.52 C ATOM 29 C GLY A 3 -2.743 -3.421 -3.384 1.00 70.45 C ATOM 30 O GLY A 3 -3.758 -4.105 -3.520 1.00 30.00 O ATOM 0 H GLY A 3 0.497 -3.111 -3.378 1.00 42.53 H new ATOM 0 HA2 GLY A 3 -1.407 -4.973 -4.004 1.00 4.52 H new ATOM 0 HA3 GLY A 3 -1.095 -4.358 -2.393 1.00 4.52 H new ATOM 34 N LYS A 4 -2.777 -2.104 -3.213 1.00 61.31 N ATOM 35 CA LYS A 4 -4.036 -1.369 -3.175 1.00 25.33 C ATOM 36 C LYS A 4 -4.464 -0.951 -4.577 1.00 74.04 C ATOM 37 O LYS A 4 -5.656 -0.829 -4.863 1.00 21.14 O ATOM 38 CB LYS A 4 -3.901 -0.134 -2.281 1.00 55.03 C ATOM 39 CG LYS A 4 -2.776 0.798 -2.697 1.00 33.12 C ATOM 40 CD LYS A 4 -3.284 2.208 -2.948 1.00 30.13 C ATOM 41 CE LYS A 4 -3.093 3.095 -1.727 1.00 22.32 C ATOM 42 NZ LYS A 4 -4.110 4.180 -1.665 1.00 14.13 N ATOM 0 H LYS A 4 -1.946 -1.523 -3.098 1.00 61.31 H new ATOM 0 HA LYS A 4 -4.801 -2.027 -2.763 1.00 25.33 H new ATOM 0 HB2 LYS A 4 -4.841 0.417 -2.293 1.00 55.03 H new ATOM 0 HB3 LYS A 4 -3.733 -0.456 -1.253 1.00 55.03 H new ATOM 0 HG2 LYS A 4 -2.013 0.818 -1.919 1.00 33.12 H new ATOM 0 HG3 LYS A 4 -2.301 0.415 -3.600 1.00 33.12 H new ATOM 0 HD2 LYS A 4 -2.757 2.640 -3.799 1.00 30.13 H new ATOM 0 HD3 LYS A 4 -4.341 2.173 -3.212 1.00 30.13 H new ATOM 0 HE2 LYS A 4 -3.154 2.488 -0.824 1.00 22.32 H new ATOM 0 HE3 LYS A 4 -2.095 3.533 -1.749 1.00 22.32 H new ATOM 0 HZ1 LYS A 4 -3.946 4.762 -0.819 1.00 14.13 H new ATOM 0 HZ2 LYS A 4 -4.035 4.775 -2.515 1.00 14.13 H new ATOM 0 HZ3 LYS A 4 -5.061 3.762 -1.618 1.00 14.13 H new ATOM 56 N PHE A 5 -3.486 -0.734 -5.450 1.00 52.03 N ATOM 57 CA PHE A 5 -3.763 -0.330 -6.824 1.00 1.11 C ATOM 58 C PHE A 5 -4.646 -1.358 -7.526 1.00 1.43 C ATOM 59 O PHE A 5 -5.623 -1.005 -8.188 1.00 1.03 O ATOM 60 CB PHE A 5 -2.456 -0.150 -7.598 1.00 65.53 C ATOM 61 CG PHE A 5 -2.521 0.926 -8.644 1.00 30.02 C ATOM 62 CD1 PHE A 5 -3.742 1.355 -9.140 1.00 64.52 C ATOM 63 CD2 PHE A 5 -1.362 1.510 -9.130 1.00 32.33 C ATOM 64 CE1 PHE A 5 -3.804 2.344 -10.103 1.00 15.33 C ATOM 65 CE2 PHE A 5 -1.419 2.500 -10.092 1.00 1.30 C ATOM 66 CZ PHE A 5 -2.642 2.919 -10.578 1.00 61.23 C ATOM 0 H PHE A 5 -2.495 -0.831 -5.231 1.00 52.03 H new ATOM 0 HA PHE A 5 -4.295 0.621 -6.797 1.00 1.11 H new ATOM 0 HB2 PHE A 5 -1.657 0.086 -6.895 1.00 65.53 H new ATOM 0 HB3 PHE A 5 -2.193 -1.094 -8.075 1.00 65.53 H new ATOM 0 HD1 PHE A 5 -4.655 0.912 -8.770 1.00 64.52 H new ATOM 0 HD2 PHE A 5 -0.403 1.187 -8.752 1.00 32.33 H new ATOM 0 HE1 PHE A 5 -4.761 2.667 -10.484 1.00 15.33 H new ATOM 0 HE2 PHE A 5 -0.508 2.946 -10.464 1.00 1.30 H new ATOM 0 HZ PHE A 5 -2.689 3.695 -11.328 1.00 61.23 H new ATOM 76 N LEU A 6 -4.295 -2.630 -7.377 1.00 20.24 N ATOM 77 CA LEU A 6 -5.054 -3.711 -7.996 1.00 54.20 C ATOM 78 C LEU A 6 -6.445 -3.822 -7.379 1.00 71.14 C ATOM 79 O LEU A 6 -7.400 -4.226 -8.043 1.00 71.41 O ATOM 80 CB LEU A 6 -4.309 -5.038 -7.843 1.00 44.40 C ATOM 81 CG LEU A 6 -4.131 -5.859 -9.120 1.00 73.15 C ATOM 82 CD1 LEU A 6 -5.484 -6.236 -9.705 1.00 1.31 C ATOM 83 CD2 LEU A 6 -3.304 -5.089 -10.139 1.00 62.13 C ATOM 0 H LEU A 6 -3.489 -2.939 -6.833 1.00 20.24 H new ATOM 0 HA LEU A 6 -5.163 -3.483 -9.056 1.00 54.20 H new ATOM 0 HB2 LEU A 6 -3.323 -4.832 -7.427 1.00 44.40 H new ATOM 0 HB3 LEU A 6 -4.841 -5.649 -7.114 1.00 44.40 H new ATOM 0 HG LEU A 6 -3.598 -6.776 -8.868 1.00 73.15 H new ATOM 0 HD11 LEU A 6 -5.338 -6.820 -10.614 1.00 1.31 H new ATOM 0 HD12 LEU A 6 -6.042 -6.828 -8.979 1.00 1.31 H new ATOM 0 HD13 LEU A 6 -6.043 -5.331 -9.942 1.00 1.31 H new ATOM 0 HD21 LEU A 6 -3.188 -5.689 -11.041 1.00 62.13 H new ATOM 0 HD22 LEU A 6 -3.809 -4.155 -10.387 1.00 62.13 H new ATOM 0 HD23 LEU A 6 -2.322 -4.870 -9.720 1.00 62.13 H new ATOM 95 N LYS A 7 -6.553 -3.459 -6.106 1.00 3.31 N ATOM 96 CA LYS A 7 -7.827 -3.514 -5.399 1.00 42.31 C ATOM 97 C LYS A 7 -8.803 -2.483 -5.957 1.00 13.04 C ATOM 98 O LYS A 7 -9.991 -2.763 -6.121 1.00 41.21 O ATOM 99 CB LYS A 7 -7.614 -3.273 -3.903 1.00 32.32 C ATOM 100 CG LYS A 7 -8.808 -3.663 -3.048 1.00 60.14 C ATOM 101 CD LYS A 7 -8.808 -5.150 -2.736 1.00 74.11 C ATOM 102 CE LYS A 7 -7.745 -5.504 -1.707 1.00 54.22 C ATOM 103 NZ LYS A 7 -8.344 -5.849 -0.388 1.00 23.11 N ATOM 0 H LYS A 7 -5.773 -3.123 -5.542 1.00 3.31 H new ATOM 0 HA LYS A 7 -8.252 -4.507 -5.544 1.00 42.31 H new ATOM 0 HB2 LYS A 7 -6.742 -3.837 -3.573 1.00 32.32 H new ATOM 0 HB3 LYS A 7 -7.391 -2.218 -3.742 1.00 32.32 H new ATOM 0 HG2 LYS A 7 -8.792 -3.095 -2.118 1.00 60.14 H new ATOM 0 HG3 LYS A 7 -9.730 -3.399 -3.566 1.00 60.14 H new ATOM 0 HD2 LYS A 7 -9.789 -5.445 -2.363 1.00 74.11 H new ATOM 0 HD3 LYS A 7 -8.632 -5.715 -3.651 1.00 74.11 H new ATOM 0 HE2 LYS A 7 -7.155 -6.346 -2.069 1.00 54.22 H new ATOM 0 HE3 LYS A 7 -7.061 -4.664 -1.587 1.00 54.22 H new ATOM 0 HZ1 LYS A 7 -7.588 -6.084 0.286 1.00 23.11 H new ATOM 0 HZ2 LYS A 7 -8.887 -5.037 -0.030 1.00 23.11 H new ATOM 0 HZ3 LYS A 7 -8.977 -6.667 -0.497 1.00 23.11 H new ATOM 117 N LYS A 8 -8.295 -1.290 -6.247 1.00 73.12 N ATOM 118 CA LYS A 8 -9.121 -0.218 -6.789 1.00 51.33 C ATOM 119 C LYS A 8 -9.228 -0.327 -8.307 1.00 23.01 C ATOM 120 O LYS A 8 -10.230 0.072 -8.898 1.00 51.45 O ATOM 121 CB LYS A 8 -8.540 1.145 -6.405 1.00 14.10 C ATOM 122 CG LYS A 8 -8.182 1.261 -4.933 1.00 71.55 C ATOM 123 CD LYS A 8 -9.359 0.899 -4.043 1.00 51.10 C ATOM 124 CE LYS A 8 -9.051 -0.313 -3.177 1.00 12.43 C ATOM 125 NZ LYS A 8 -9.953 -0.393 -1.994 1.00 41.43 N ATOM 0 H LYS A 8 -7.315 -1.041 -6.116 1.00 73.12 H new ATOM 0 HA LYS A 8 -10.120 -0.313 -6.364 1.00 51.33 H new ATOM 0 HB2 LYS A 8 -7.648 1.332 -7.003 1.00 14.10 H new ATOM 0 HB3 LYS A 8 -9.261 1.922 -6.657 1.00 14.10 H new ATOM 0 HG2 LYS A 8 -7.340 0.605 -4.709 1.00 71.55 H new ATOM 0 HG3 LYS A 8 -7.859 2.279 -4.715 1.00 71.55 H new ATOM 0 HD2 LYS A 8 -9.610 1.748 -3.407 1.00 51.10 H new ATOM 0 HD3 LYS A 8 -10.234 0.694 -4.660 1.00 51.10 H new ATOM 0 HE2 LYS A 8 -9.152 -1.220 -3.773 1.00 12.43 H new ATOM 0 HE3 LYS A 8 -8.015 -0.266 -2.841 1.00 12.43 H new ATOM 0 HZ1 LYS A 8 -9.386 -0.359 -1.123 1.00 41.43 H new ATOM 0 HZ2 LYS A 8 -10.615 0.409 -2.008 1.00 41.43 H new ATOM 0 HZ3 LYS A 8 -10.488 -1.284 -2.025 1.00 41.43 H new ATOM 139 N ALA A 9 -8.188 -0.872 -8.931 1.00 13.22 N ATOM 140 CA ALA A 9 -8.167 -1.037 -10.379 1.00 12.21 C ATOM 141 C ALA A 9 -9.338 -1.892 -10.851 1.00 52.11 C ATOM 142 O ALA A 9 -9.706 -1.866 -12.026 1.00 3.11 O ATOM 143 CB ALA A 9 -6.849 -1.654 -10.821 1.00 5.04 C ATOM 0 H ALA A 9 -7.350 -1.206 -8.456 1.00 13.22 H new ATOM 0 HA ALA A 9 -8.264 -0.051 -10.833 1.00 12.21 H new ATOM 0 HB1 ALA A 9 -6.847 -1.771 -11.905 1.00 5.04 H new ATOM 0 HB2 ALA A 9 -6.026 -1.004 -10.525 1.00 5.04 H new ATOM 0 HB3 ALA A 9 -6.728 -2.630 -10.350 1.00 5.04 H new ATOM 149 N LYS A 10 -9.921 -2.650 -9.929 1.00 22.23 N ATOM 150 CA LYS A 10 -11.051 -3.514 -10.250 1.00 11.44 C ATOM 151 C LYS A 10 -12.355 -2.722 -10.258 1.00 31.42 C ATOM 152 O LYS A 10 -13.296 -3.063 -10.976 1.00 4.23 O ATOM 153 CB LYS A 10 -11.145 -4.661 -9.242 1.00 21.34 C ATOM 154 CG LYS A 10 -12.373 -5.536 -9.428 1.00 42.31 C ATOM 155 CD LYS A 10 -13.283 -5.486 -8.212 1.00 64.01 C ATOM 156 CE LYS A 10 -14.749 -5.464 -8.614 1.00 74.51 C ATOM 157 NZ LYS A 10 -15.611 -4.903 -7.538 1.00 13.45 N ATOM 0 H LYS A 10 -9.629 -2.684 -8.952 1.00 22.23 H new ATOM 0 HA LYS A 10 -10.890 -3.926 -11.246 1.00 11.44 H new ATOM 0 HB2 LYS A 10 -10.252 -5.280 -9.325 1.00 21.34 H new ATOM 0 HB3 LYS A 10 -11.153 -4.247 -8.234 1.00 21.34 H new ATOM 0 HG2 LYS A 10 -12.924 -5.208 -10.310 1.00 42.31 H new ATOM 0 HG3 LYS A 10 -12.063 -6.565 -9.610 1.00 42.31 H new ATOM 0 HD2 LYS A 10 -13.092 -6.351 -7.577 1.00 64.01 H new ATOM 0 HD3 LYS A 10 -13.053 -4.600 -7.621 1.00 64.01 H new ATOM 0 HE2 LYS A 10 -14.868 -4.871 -9.521 1.00 74.51 H new ATOM 0 HE3 LYS A 10 -15.076 -6.477 -8.850 1.00 74.51 H new ATOM 0 HZ1 LYS A 10 -16.603 -4.905 -7.851 1.00 13.45 H new ATOM 0 HZ2 LYS A 10 -15.517 -5.483 -6.680 1.00 13.45 H new ATOM 0 HZ3 LYS A 10 -15.316 -3.928 -7.330 1.00 13.45 H new ATOM 171 N LYS A 11 -12.405 -1.664 -9.456 1.00 45.22 N ATOM 172 CA LYS A 11 -13.592 -0.822 -9.373 1.00 2.44 C ATOM 173 C LYS A 11 -13.265 0.619 -9.752 1.00 3.21 C ATOM 174 O LYS A 11 -13.564 1.063 -10.860 1.00 22.23 O ATOM 175 CB LYS A 11 -14.177 -0.868 -7.959 1.00 44.22 C ATOM 176 CG LYS A 11 -13.159 -1.233 -6.892 1.00 15.22 C ATOM 177 CD LYS A 11 -13.563 -0.695 -5.529 1.00 53.44 C ATOM 178 CE LYS A 11 -12.630 -1.190 -4.435 1.00 71.14 C ATOM 179 NZ LYS A 11 -13.045 -0.704 -3.090 1.00 43.33 N ATOM 0 H LYS A 11 -11.636 -1.369 -8.854 1.00 45.22 H new ATOM 0 HA LYS A 11 -14.329 -1.206 -10.078 1.00 2.44 H new ATOM 0 HB2 LYS A 11 -14.608 0.105 -7.721 1.00 44.22 H new ATOM 0 HB3 LYS A 11 -14.992 -1.592 -7.935 1.00 44.22 H new ATOM 0 HG2 LYS A 11 -13.057 -2.317 -6.841 1.00 15.22 H new ATOM 0 HG3 LYS A 11 -12.183 -0.834 -7.167 1.00 15.22 H new ATOM 0 HD2 LYS A 11 -13.555 0.395 -5.550 1.00 53.44 H new ATOM 0 HD3 LYS A 11 -14.584 -1.002 -5.304 1.00 53.44 H new ATOM 0 HE2 LYS A 11 -12.613 -2.280 -4.438 1.00 71.14 H new ATOM 0 HE3 LYS A 11 -11.614 -0.855 -4.645 1.00 71.14 H new ATOM 0 HZ1 LYS A 11 -12.446 -1.144 -2.362 1.00 43.33 H new ATOM 0 HZ2 LYS A 11 -12.940 0.330 -3.047 1.00 43.33 H new ATOM 0 HZ3 LYS A 11 -14.039 -0.958 -2.921 1.00 43.33 H new ATOM 193 N GLY A 12 -12.647 1.345 -8.825 1.00 11.03 N ATOM 194 CA GLY A 12 -12.288 2.728 -9.082 1.00 74.51 C ATOM 195 C GLY A 12 -10.789 2.932 -9.162 1.00 44.13 C ATOM 196 O GLY A 12 -10.151 3.293 -8.173 1.00 12.43 O ATOM 0 H GLY A 12 -12.389 1.000 -7.901 1.00 11.03 H new ATOM 0 HA2 GLY A 12 -12.746 3.051 -10.017 1.00 74.51 H new ATOM 0 HA3 GLY A 12 -12.696 3.359 -8.292 1.00 74.51 H new ATOM 200 N ILE A 13 -10.224 2.699 -10.342 1.00 43.32 N ATOM 201 CA ILE A 13 -8.789 2.860 -10.547 1.00 35.12 C ATOM 202 C ILE A 13 -8.394 4.333 -10.539 1.00 35.34 C ATOM 203 O ILE A 13 -7.262 4.681 -10.207 1.00 61.35 O ATOM 204 CB ILE A 13 -8.336 2.226 -11.875 1.00 22.31 C ATOM 205 CG1 ILE A 13 -6.850 1.865 -11.812 1.00 11.41 C ATOM 206 CG2 ILE A 13 -8.608 3.173 -13.034 1.00 71.52 C ATOM 207 CD1 ILE A 13 -5.974 2.766 -12.653 1.00 44.44 C ATOM 0 H ILE A 13 -10.737 2.398 -11.170 1.00 43.32 H new ATOM 0 HA ILE A 13 -8.293 2.349 -9.722 1.00 35.12 H new ATOM 0 HB ILE A 13 -8.906 1.311 -12.037 1.00 22.31 H new ATOM 0 HG12 ILE A 13 -6.517 1.912 -10.775 1.00 11.41 H new ATOM 0 HG13 ILE A 13 -6.720 0.834 -12.142 1.00 11.41 H new ATOM 0 HG21 ILE A 13 -8.282 2.711 -13.966 1.00 71.52 H new ATOM 0 HG22 ILE A 13 -9.676 3.385 -13.088 1.00 71.52 H new ATOM 0 HG23 ILE A 13 -8.061 4.103 -12.880 1.00 71.52 H new ATOM 0 HD11 ILE A 13 -4.934 2.452 -12.561 1.00 44.44 H new ATOM 0 HD12 ILE A 13 -6.281 2.701 -13.697 1.00 44.44 H new ATOM 0 HD13 ILE A 13 -6.074 3.795 -12.309 1.00 44.44 H new ATOM 219 N GLY A 14 -9.338 5.195 -10.904 1.00 53.11 N ATOM 220 CA GLY A 14 -9.070 6.621 -10.930 1.00 52.14 C ATOM 221 C GLY A 14 -8.759 7.178 -9.555 1.00 65.14 C ATOM 222 O GLY A 14 -8.533 8.378 -9.401 1.00 23.32 O ATOM 0 H GLY A 14 -10.283 4.931 -11.182 1.00 53.11 H new ATOM 0 HA2 GLY A 14 -8.230 6.818 -11.597 1.00 52.14 H new ATOM 0 HA3 GLY A 14 -9.934 7.142 -11.343 1.00 52.14 H new ATOM 226 N ALA A 15 -8.748 6.305 -8.554 1.00 22.44 N ATOM 227 CA ALA A 15 -8.461 6.716 -7.185 1.00 34.22 C ATOM 228 C ALA A 15 -6.988 6.512 -6.847 1.00 54.02 C ATOM 229 O ALA A 15 -6.345 7.392 -6.276 1.00 25.04 O ATOM 230 CB ALA A 15 -9.340 5.948 -6.208 1.00 62.23 C ATOM 0 H ALA A 15 -8.934 5.308 -8.665 1.00 22.44 H new ATOM 0 HA ALA A 15 -8.682 7.780 -7.098 1.00 34.22 H new ATOM 0 HB1 ALA A 15 -9.115 6.265 -5.190 1.00 62.23 H new ATOM 0 HB2 ALA A 15 -10.389 6.148 -6.427 1.00 62.23 H new ATOM 0 HB3 ALA A 15 -9.146 4.880 -6.307 1.00 62.23 H new ATOM 236 N VAL A 16 -6.460 5.345 -7.204 1.00 11.52 N ATOM 237 CA VAL A 16 -5.062 5.026 -6.939 1.00 13.32 C ATOM 238 C VAL A 16 -4.144 5.691 -7.958 1.00 51.11 C ATOM 239 O VAL A 16 -3.169 6.350 -7.595 1.00 1.22 O ATOM 240 CB VAL A 16 -4.820 3.505 -6.961 1.00 50.41 C ATOM 241 CG1 VAL A 16 -3.360 3.193 -6.670 1.00 71.22 C ATOM 242 CG2 VAL A 16 -5.732 2.806 -5.964 1.00 53.35 C ATOM 0 H VAL A 16 -6.979 4.605 -7.677 1.00 11.52 H new ATOM 0 HA VAL A 16 -4.833 5.408 -5.944 1.00 13.32 H new ATOM 0 HB VAL A 16 -5.055 3.131 -7.958 1.00 50.41 H new ATOM 0 HG11 VAL A 16 -3.208 2.114 -6.690 1.00 71.22 H new ATOM 0 HG12 VAL A 16 -2.730 3.662 -7.426 1.00 71.22 H new ATOM 0 HG13 VAL A 16 -3.095 3.579 -5.686 1.00 71.22 H new ATOM 0 HG21 VAL A 16 -5.548 1.732 -5.993 1.00 53.35 H new ATOM 0 HG22 VAL A 16 -5.530 3.182 -4.961 1.00 53.35 H new ATOM 0 HG23 VAL A 16 -6.772 3.002 -6.223 1.00 53.35 H new ATOM 252 N LEU A 17 -4.462 5.515 -9.236 1.00 23.42 N ATOM 253 CA LEU A 17 -3.665 6.098 -10.310 1.00 14.21 C ATOM 254 C LEU A 17 -3.673 7.621 -10.228 1.00 12.33 C ATOM 255 O LEU A 17 -2.778 8.287 -10.749 1.00 73.23 O ATOM 256 CB LEU A 17 -4.199 5.647 -11.670 1.00 73.34 C ATOM 257 CG LEU A 17 -3.218 5.735 -12.839 1.00 64.34 C ATOM 258 CD1 LEU A 17 -3.609 4.760 -13.939 1.00 65.23 C ATOM 259 CD2 LEU A 17 -3.158 7.156 -13.380 1.00 73.12 C ATOM 0 H LEU A 17 -5.266 4.973 -9.554 1.00 23.42 H new ATOM 0 HA LEU A 17 -2.638 5.751 -10.197 1.00 14.21 H new ATOM 0 HB2 LEU A 17 -4.536 4.614 -11.581 1.00 73.34 H new ATOM 0 HB3 LEU A 17 -5.076 6.248 -11.911 1.00 73.34 H new ATOM 0 HG LEU A 17 -2.226 5.464 -12.477 1.00 64.34 H new ATOM 0 HD11 LEU A 17 -2.899 4.837 -14.763 1.00 65.23 H new ATOM 0 HD12 LEU A 17 -3.599 3.744 -13.545 1.00 65.23 H new ATOM 0 HD13 LEU A 17 -4.610 5.000 -14.299 1.00 65.23 H new ATOM 0 HD21 LEU A 17 -2.455 7.199 -14.212 1.00 73.12 H new ATOM 0 HD22 LEU A 17 -4.147 7.456 -13.726 1.00 73.12 H new ATOM 0 HD23 LEU A 17 -2.829 7.832 -12.591 1.00 73.12 H new ATOM 271 N LYS A 18 -4.689 8.168 -9.567 1.00 65.24 N ATOM 272 CA LYS A 18 -4.812 9.612 -9.413 1.00 13.32 C ATOM 273 C LYS A 18 -3.943 10.113 -8.264 1.00 31.03 C ATOM 274 O LYS A 18 -3.273 11.139 -8.380 1.00 64.25 O ATOM 275 CB LYS A 18 -6.273 9.996 -9.166 1.00 51.11 C ATOM 276 CG LYS A 18 -6.472 11.471 -8.863 1.00 45.20 C ATOM 277 CD LYS A 18 -7.271 12.162 -9.955 1.00 42.20 C ATOM 278 CE LYS A 18 -6.583 12.047 -11.307 1.00 11.12 C ATOM 279 NZ LYS A 18 -7.373 12.698 -12.388 1.00 72.13 N ATOM 0 H LYS A 18 -5.439 7.632 -9.130 1.00 65.24 H new ATOM 0 HA LYS A 18 -4.470 10.081 -10.335 1.00 13.32 H new ATOM 0 HB2 LYS A 18 -6.863 9.731 -10.044 1.00 51.11 H new ATOM 0 HB3 LYS A 18 -6.659 9.408 -8.334 1.00 51.11 H new ATOM 0 HG2 LYS A 18 -6.987 11.581 -7.909 1.00 45.20 H new ATOM 0 HG3 LYS A 18 -5.501 11.956 -8.759 1.00 45.20 H new ATOM 0 HD2 LYS A 18 -8.266 11.721 -10.013 1.00 42.20 H new ATOM 0 HD3 LYS A 18 -7.403 13.214 -9.701 1.00 42.20 H new ATOM 0 HE2 LYS A 18 -5.596 12.505 -11.252 1.00 11.12 H new ATOM 0 HE3 LYS A 18 -6.433 10.995 -11.550 1.00 11.12 H new ATOM 0 HZ1 LYS A 18 -6.871 12.598 -13.293 1.00 72.13 H new ATOM 0 HZ2 LYS A 18 -8.306 12.244 -12.458 1.00 72.13 H new ATOM 0 HZ3 LYS A 18 -7.495 13.707 -12.169 1.00 72.13 H new ATOM 293 N VAL A 19 -3.958 9.381 -7.154 1.00 12.41 N ATOM 294 CA VAL A 19 -3.169 9.750 -5.984 1.00 53.05 C ATOM 295 C VAL A 19 -1.702 9.380 -6.172 1.00 53.14 C ATOM 296 O VAL A 19 -0.807 10.138 -5.798 1.00 45.31 O ATOM 297 CB VAL A 19 -3.701 9.066 -4.711 1.00 3.23 C ATOM 298 CG1 VAL A 19 -5.106 9.553 -4.390 1.00 24.33 C ATOM 299 CG2 VAL A 19 -3.674 7.553 -4.868 1.00 54.41 C ATOM 0 H VAL A 19 -4.508 8.529 -7.040 1.00 12.41 H new ATOM 0 HA VAL A 19 -3.256 10.831 -5.870 1.00 53.05 H new ATOM 0 HB VAL A 19 -3.051 9.333 -3.878 1.00 3.23 H new ATOM 0 HG11 VAL A 19 -5.465 9.059 -3.487 1.00 24.33 H new ATOM 0 HG12 VAL A 19 -5.090 10.631 -4.231 1.00 24.33 H new ATOM 0 HG13 VAL A 19 -5.771 9.319 -5.221 1.00 24.33 H new ATOM 0 HG21 VAL A 19 -4.053 7.086 -3.959 1.00 54.41 H new ATOM 0 HG22 VAL A 19 -4.299 7.264 -5.713 1.00 54.41 H new ATOM 0 HG23 VAL A 19 -2.650 7.224 -5.045 1.00 54.41 H new ATOM 309 N LEU A 20 -1.463 8.211 -6.755 1.00 21.51 N ATOM 310 CA LEU A 20 -0.103 7.739 -6.994 1.00 33.11 C ATOM 311 C LEU A 20 0.689 8.753 -7.813 1.00 12.00 C ATOM 312 O LEU A 20 1.919 8.780 -7.767 1.00 62.25 O ATOM 313 CB LEU A 20 -0.130 6.391 -7.717 1.00 44.21 C ATOM 314 CG LEU A 20 -0.056 5.150 -6.827 1.00 3.21 C ATOM 315 CD1 LEU A 20 1.389 4.830 -6.477 1.00 20.34 C ATOM 316 CD2 LEU A 20 -0.881 5.350 -5.564 1.00 21.10 C ATOM 0 H LEU A 20 -2.193 7.572 -7.071 1.00 21.51 H new ATOM 0 HA LEU A 20 0.388 7.617 -6.029 1.00 33.11 H new ATOM 0 HB2 LEU A 20 -1.045 6.336 -8.307 1.00 44.21 H new ATOM 0 HB3 LEU A 20 0.704 6.361 -8.418 1.00 44.21 H new ATOM 0 HG LEU A 20 -0.470 4.306 -7.378 1.00 3.21 H new ATOM 0 HD11 LEU A 20 1.422 3.944 -5.843 1.00 20.34 H new ATOM 0 HD12 LEU A 20 1.952 4.643 -7.391 1.00 20.34 H new ATOM 0 HD13 LEU A 20 1.830 5.673 -5.945 1.00 20.34 H new ATOM 0 HD21 LEU A 20 -0.817 4.457 -4.942 1.00 21.10 H new ATOM 0 HD22 LEU A 20 -0.496 6.206 -5.010 1.00 21.10 H new ATOM 0 HD23 LEU A 20 -1.922 5.530 -5.834 1.00 21.10 H new ATOM 328 N THR A 21 -0.025 9.589 -8.561 1.00 61.21 N ATOM 329 CA THR A 21 0.610 10.606 -9.389 1.00 65.34 C ATOM 330 C THR A 21 0.904 11.866 -8.584 1.00 43.21 C ATOM 331 O THR A 21 1.701 12.709 -8.998 1.00 52.23 O ATOM 332 CB THR A 21 -0.270 10.976 -10.598 1.00 44.12 C ATOM 333 OG1 THR A 21 -0.684 9.789 -11.284 1.00 15.50 O ATOM 334 CG2 THR A 21 0.484 11.885 -11.558 1.00 14.25 C ATOM 0 H THR A 21 -1.044 9.581 -8.610 1.00 61.21 H new ATOM 0 HA THR A 21 1.547 10.181 -9.748 1.00 65.34 H new ATOM 0 HB THR A 21 -1.148 11.508 -10.231 1.00 44.12 H new ATOM 0 HG1 THR A 21 -1.601 9.563 -11.023 1.00 15.50 H new ATOM 0 HG21 THR A 21 -0.157 12.133 -12.404 1.00 14.25 H new ATOM 0 HG22 THR A 21 0.773 12.800 -11.041 1.00 14.25 H new ATOM 0 HG23 THR A 21 1.377 11.374 -11.917 1.00 14.25 H new ATOM 342 N THR A 22 0.257 11.990 -7.430 1.00 33.35 N ATOM 343 CA THR A 22 0.448 13.148 -6.566 1.00 24.12 C ATOM 344 C THR A 22 1.677 12.976 -5.680 1.00 70.10 C ATOM 345 O THR A 22 2.189 13.943 -5.118 1.00 22.22 O ATOM 346 CB THR A 22 -0.783 13.393 -5.674 1.00 12.51 C ATOM 347 OG1 THR A 22 -1.967 13.450 -6.478 1.00 2.41 O ATOM 348 CG2 THR A 22 -0.634 14.688 -4.890 1.00 1.52 C ATOM 0 H THR A 22 -0.405 11.302 -7.072 1.00 33.35 H new ATOM 0 HA THR A 22 0.591 14.009 -7.219 1.00 24.12 H new ATOM 0 HB THR A 22 -0.863 12.566 -4.968 1.00 12.51 H new ATOM 0 HG1 THR A 22 -2.746 13.604 -5.903 1.00 2.41 H new ATOM 0 HG21 THR A 22 -1.516 14.840 -4.267 1.00 1.52 H new ATOM 0 HG22 THR A 22 0.252 14.630 -4.257 1.00 1.52 H new ATOM 0 HG23 THR A 22 -0.531 15.523 -5.583 1.00 1.52 H new ATOM 356 N GLY A 23 2.146 11.737 -5.560 1.00 42.54 N ATOM 357 CA GLY A 23 3.312 11.462 -4.741 1.00 61.15 C ATOM 358 C GLY A 23 4.448 10.850 -5.537 1.00 70.12 C ATOM 359 O GLY A 23 5.594 10.834 -5.086 1.00 20.21 O ATOM 0 H GLY A 23 1.739 10.920 -6.015 1.00 42.54 H new ATOM 0 HA2 GLY A 23 3.654 12.388 -4.279 1.00 61.15 H new ATOM 0 HA3 GLY A 23 3.033 10.786 -3.933 1.00 61.15 H new ATOM 363 N LEU A 24 4.131 10.343 -6.724 1.00 2.43 N ATOM 364 CA LEU A 24 5.134 9.725 -7.584 1.00 40.42 C ATOM 365 C LEU A 24 5.262 10.482 -8.902 1.00 53.33 C ATOM 366 O LEU A 24 5.856 11.559 -8.957 1.00 31.24 O ATOM 367 CB LEU A 24 4.771 8.264 -7.855 1.00 44.21 C ATOM 368 CG LEU A 24 5.924 7.262 -7.785 1.00 5.32 C ATOM 369 CD1 LEU A 24 6.965 7.570 -8.851 1.00 12.24 C ATOM 370 CD2 LEU A 24 6.557 7.273 -6.401 1.00 12.22 C ATOM 0 H LEU A 24 3.188 10.348 -7.112 1.00 2.43 H new ATOM 0 HA LEU A 24 6.094 9.765 -7.069 1.00 40.42 H new ATOM 0 HB2 LEU A 24 4.009 7.961 -7.138 1.00 44.21 H new ATOM 0 HB3 LEU A 24 4.320 8.200 -8.845 1.00 44.21 H new ATOM 0 HG LEU A 24 5.525 6.265 -7.973 1.00 5.32 H new ATOM 0 HD11 LEU A 24 7.778 6.847 -8.786 1.00 12.24 H new ATOM 0 HD12 LEU A 24 6.505 7.510 -9.837 1.00 12.24 H new ATOM 0 HD13 LEU A 24 7.360 8.574 -8.695 1.00 12.24 H new ATOM 0 HD21 LEU A 24 7.376 6.554 -6.370 1.00 12.22 H new ATOM 0 HD22 LEU A 24 6.941 8.270 -6.184 1.00 12.22 H new ATOM 0 HD23 LEU A 24 5.808 7.003 -5.656 1.00 12.22 H new TER 382 LEU A 24