USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 150:sc= -0.0836 (180deg=-1.3!) 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 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 83:sc= 0.0272 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.984 -1.571 -0.807 1.00 71.41 N ATOM 2 CA GLY A 1 1.873 -0.345 -1.575 1.00 73.44 C ATOM 3 C GLY A 1 0.973 -0.499 -2.786 1.00 21.23 C ATOM 4 O GLY A 1 -0.215 -0.181 -2.728 1.00 50.35 O ATOM 0 H1 GLY A 1 2.609 -1.414 0.009 1.00 71.41 H new ATOM 0 H2 GLY A 1 1.042 -1.857 -0.472 1.00 71.41 H new ATOM 0 H3 GLY A 1 2.381 -2.322 -1.407 1.00 71.41 H new ATOM 0 HA2 GLY A 1 1.484 0.447 -0.935 1.00 73.44 H new ATOM 0 HA3 GLY A 1 2.865 -0.033 -1.901 1.00 73.44 H new ATOM 8 N ILE A 2 1.540 -0.987 -3.884 1.00 51.21 N ATOM 9 CA ILE A 2 0.781 -1.181 -5.113 1.00 73.11 C ATOM 10 C ILE A 2 -0.392 -2.130 -4.891 1.00 11.05 C ATOM 11 O ILE A 2 -1.370 -2.110 -5.636 1.00 75.11 O ATOM 12 CB ILE A 2 1.669 -1.737 -6.242 1.00 1.13 C ATOM 13 CG1 ILE A 2 2.756 -0.725 -6.611 1.00 15.44 C ATOM 14 CG2 ILE A 2 0.825 -2.083 -7.459 1.00 14.11 C ATOM 15 CD1 ILE A 2 3.763 -1.255 -7.606 1.00 60.42 C ATOM 0 H ILE A 2 2.522 -1.255 -3.948 1.00 51.21 H new ATOM 0 HA ILE A 2 0.403 -0.202 -5.408 1.00 73.11 H new ATOM 0 HB ILE A 2 2.152 -2.648 -5.889 1.00 1.13 H new ATOM 0 HG12 ILE A 2 2.285 0.167 -7.023 1.00 15.44 H new ATOM 0 HG13 ILE A 2 3.279 -0.419 -5.705 1.00 15.44 H new ATOM 0 HG21 ILE A 2 1.467 -2.475 -8.248 1.00 14.11 H new ATOM 0 HG22 ILE A 2 0.085 -2.836 -7.187 1.00 14.11 H new ATOM 0 HG23 ILE A 2 0.317 -1.187 -7.816 1.00 14.11 H new ATOM 0 HD11 ILE A 2 4.503 -0.484 -7.821 1.00 60.42 H new ATOM 0 HD12 ILE A 2 4.261 -2.130 -7.188 1.00 60.42 H new ATOM 0 HD13 ILE A 2 3.252 -1.534 -8.527 1.00 60.42 H new ATOM 27 N GLY A 3 -0.287 -2.960 -3.857 1.00 60.22 N ATOM 28 CA GLY A 3 -1.346 -3.904 -3.553 1.00 75.22 C ATOM 29 C GLY A 3 -2.710 -3.245 -3.493 1.00 73.42 C ATOM 30 O GLY A 3 -3.728 -3.882 -3.766 1.00 14.22 O ATOM 0 H GLY A 3 0.513 -2.995 -3.225 1.00 60.22 H new ATOM 0 HA2 GLY A 3 -1.358 -4.688 -4.310 1.00 75.22 H new ATOM 0 HA3 GLY A 3 -1.136 -4.386 -2.598 1.00 75.22 H new ATOM 34 N LYS A 4 -2.733 -1.967 -3.134 1.00 5.54 N ATOM 35 CA LYS A 4 -3.981 -1.220 -3.038 1.00 12.24 C ATOM 36 C LYS A 4 -4.368 -0.630 -4.390 1.00 43.21 C ATOM 37 O LYS A 4 -5.550 -0.470 -4.694 1.00 31.02 O ATOM 38 CB LYS A 4 -3.853 -0.102 -2.000 1.00 24.41 C ATOM 39 CG LYS A 4 -2.795 0.931 -2.347 1.00 14.40 C ATOM 40 CD LYS A 4 -3.409 2.304 -2.567 1.00 4.24 C ATOM 41 CE LYS A 4 -4.091 2.818 -1.308 1.00 32.50 C ATOM 42 NZ LYS A 4 -3.668 4.206 -0.975 1.00 34.02 N ATOM 0 H LYS A 4 -1.900 -1.426 -2.904 1.00 5.54 H new ATOM 0 HA LYS A 4 -4.764 -1.910 -2.725 1.00 12.24 H new ATOM 0 HB2 LYS A 4 -4.816 0.397 -1.896 1.00 24.41 H new ATOM 0 HB3 LYS A 4 -3.615 -0.542 -1.032 1.00 24.41 H new ATOM 0 HG2 LYS A 4 -2.060 0.984 -1.544 1.00 14.40 H new ATOM 0 HG3 LYS A 4 -2.263 0.621 -3.246 1.00 14.40 H new ATOM 0 HD2 LYS A 4 -2.633 3.006 -2.874 1.00 4.24 H new ATOM 0 HD3 LYS A 4 -4.133 2.254 -3.380 1.00 4.24 H new ATOM 0 HE2 LYS A 4 -5.172 2.791 -1.444 1.00 32.50 H new ATOM 0 HE3 LYS A 4 -3.858 2.157 -0.473 1.00 32.50 H new ATOM 0 HZ1 LYS A 4 -4.155 4.519 -0.111 1.00 34.02 H new ATOM 0 HZ2 LYS A 4 -2.640 4.228 -0.820 1.00 34.02 H new ATOM 0 HZ3 LYS A 4 -3.913 4.842 -1.761 1.00 34.02 H new ATOM 56 N PHE A 5 -3.364 -0.309 -5.199 1.00 63.24 N ATOM 57 CA PHE A 5 -3.599 0.263 -6.520 1.00 60.51 C ATOM 58 C PHE A 5 -4.280 -0.749 -7.437 1.00 64.34 C ATOM 59 O PHE A 5 -5.201 -0.409 -8.180 1.00 73.35 O ATOM 60 CB PHE A 5 -2.279 0.724 -7.142 1.00 13.43 C ATOM 61 CG PHE A 5 -2.456 1.506 -8.412 1.00 13.42 C ATOM 62 CD1 PHE A 5 -3.690 2.042 -8.745 1.00 42.20 C ATOM 63 CD2 PHE A 5 -1.389 1.705 -9.273 1.00 10.21 C ATOM 64 CE1 PHE A 5 -3.856 2.763 -9.913 1.00 20.31 C ATOM 65 CE2 PHE A 5 -1.549 2.425 -10.442 1.00 11.02 C ATOM 66 CZ PHE A 5 -2.784 2.953 -10.763 1.00 13.42 C ATOM 0 H PHE A 5 -2.380 -0.435 -4.963 1.00 63.24 H new ATOM 0 HA PHE A 5 -4.258 1.123 -6.404 1.00 60.51 H new ATOM 0 HB2 PHE A 5 -1.740 1.337 -6.419 1.00 13.43 H new ATOM 0 HB3 PHE A 5 -1.658 -0.148 -7.345 1.00 13.43 H new ATOM 0 HD1 PHE A 5 -4.532 1.895 -8.084 1.00 42.20 H new ATOM 0 HD2 PHE A 5 -0.421 1.293 -9.028 1.00 10.21 H new ATOM 0 HE1 PHE A 5 -4.822 3.177 -10.160 1.00 20.31 H new ATOM 0 HE2 PHE A 5 -0.709 2.575 -11.104 1.00 11.02 H new ATOM 0 HZ PHE A 5 -2.911 3.514 -11.677 1.00 13.42 H new ATOM 76 N LEU A 6 -3.819 -1.994 -7.380 1.00 43.15 N ATOM 77 CA LEU A 6 -4.382 -3.057 -8.206 1.00 3.20 C ATOM 78 C LEU A 6 -5.665 -3.604 -7.589 1.00 1.31 C ATOM 79 O LEU A 6 -6.579 -4.023 -8.299 1.00 61.13 O ATOM 80 CB LEU A 6 -3.365 -4.186 -8.381 1.00 61.13 C ATOM 81 CG LEU A 6 -3.507 -5.026 -9.651 1.00 33.32 C ATOM 82 CD1 LEU A 6 -4.800 -5.827 -9.619 1.00 50.31 C ATOM 83 CD2 LEU A 6 -3.457 -4.139 -10.886 1.00 55.01 C ATOM 0 H LEU A 6 -3.057 -2.292 -6.771 1.00 43.15 H new ATOM 0 HA LEU A 6 -4.621 -2.637 -9.183 1.00 3.20 H new ATOM 0 HB2 LEU A 6 -2.365 -3.753 -8.366 1.00 61.13 H new ATOM 0 HB3 LEU A 6 -3.438 -4.850 -7.520 1.00 61.13 H new ATOM 0 HG LEU A 6 -2.672 -5.725 -9.697 1.00 33.32 H new ATOM 0 HD11 LEU A 6 -4.884 -6.419 -10.531 1.00 50.31 H new ATOM 0 HD12 LEU A 6 -4.795 -6.491 -8.755 1.00 50.31 H new ATOM 0 HD13 LEU A 6 -5.648 -5.146 -9.549 1.00 50.31 H new ATOM 0 HD21 LEU A 6 -3.560 -4.754 -11.780 1.00 55.01 H new ATOM 0 HD22 LEU A 6 -4.272 -3.416 -10.848 1.00 55.01 H new ATOM 0 HD23 LEU A 6 -2.504 -3.611 -10.916 1.00 55.01 H new ATOM 95 N LYS A 7 -5.728 -3.594 -6.262 1.00 23.53 N ATOM 96 CA LYS A 7 -6.900 -4.086 -5.547 1.00 41.03 C ATOM 97 C LYS A 7 -8.051 -3.089 -5.640 1.00 21.33 C ATOM 98 O LYS A 7 -9.212 -3.477 -5.771 1.00 13.53 O ATOM 99 CB LYS A 7 -6.555 -4.348 -4.080 1.00 32.54 C ATOM 100 CG LYS A 7 -7.750 -4.764 -3.239 1.00 11.20 C ATOM 101 CD LYS A 7 -7.317 -5.344 -1.903 1.00 14.11 C ATOM 102 CE LYS A 7 -6.594 -4.310 -1.054 1.00 43.34 C ATOM 103 NZ LYS A 7 -7.369 -3.952 0.166 1.00 60.42 N ATOM 0 H LYS A 7 -4.980 -3.250 -5.659 1.00 23.53 H new ATOM 0 HA LYS A 7 -7.213 -5.021 -6.012 1.00 41.03 H new ATOM 0 HB2 LYS A 7 -5.795 -5.128 -4.028 1.00 32.54 H new ATOM 0 HB3 LYS A 7 -6.116 -3.447 -3.652 1.00 32.54 H new ATOM 0 HG2 LYS A 7 -8.395 -3.902 -3.070 1.00 11.20 H new ATOM 0 HG3 LYS A 7 -8.340 -5.502 -3.783 1.00 11.20 H new ATOM 0 HD2 LYS A 7 -8.191 -5.712 -1.365 1.00 14.11 H new ATOM 0 HD3 LYS A 7 -6.663 -6.200 -2.071 1.00 14.11 H new ATOM 0 HE2 LYS A 7 -5.618 -4.698 -0.763 1.00 43.34 H new ATOM 0 HE3 LYS A 7 -6.417 -3.413 -1.647 1.00 43.34 H new ATOM 0 HZ1 LYS A 7 -6.842 -3.245 0.717 1.00 60.42 H new ATOM 0 HZ2 LYS A 7 -8.291 -3.558 -0.111 1.00 60.42 H new ATOM 0 HZ3 LYS A 7 -7.517 -4.803 0.746 1.00 60.42 H new ATOM 117 N LYS A 8 -7.721 -1.804 -5.572 1.00 53.11 N ATOM 118 CA LYS A 8 -8.727 -0.751 -5.651 1.00 5.31 C ATOM 119 C LYS A 8 -9.083 -0.446 -7.102 1.00 73.54 C ATOM 120 O LYS A 8 -10.163 0.068 -7.391 1.00 73.21 O ATOM 121 CB LYS A 8 -8.220 0.519 -4.962 1.00 60.33 C ATOM 122 CG LYS A 8 -9.154 1.707 -5.113 1.00 73.40 C ATOM 123 CD LYS A 8 -10.531 1.409 -4.542 1.00 42.42 C ATOM 124 CE LYS A 8 -11.629 1.706 -5.552 1.00 1.21 C ATOM 125 NZ LYS A 8 -12.450 2.881 -5.149 1.00 13.11 N ATOM 0 H LYS A 8 -6.765 -1.466 -5.462 1.00 53.11 H new ATOM 0 HA LYS A 8 -9.624 -1.101 -5.141 1.00 5.31 H new ATOM 0 HB2 LYS A 8 -8.075 0.314 -3.901 1.00 60.33 H new ATOM 0 HB3 LYS A 8 -7.244 0.780 -5.372 1.00 60.33 H new ATOM 0 HG2 LYS A 8 -8.728 2.573 -4.606 1.00 73.40 H new ATOM 0 HG3 LYS A 8 -9.245 1.968 -6.167 1.00 73.40 H new ATOM 0 HD2 LYS A 8 -10.583 0.362 -4.243 1.00 42.42 H new ATOM 0 HD3 LYS A 8 -10.690 2.005 -3.644 1.00 42.42 H new ATOM 0 HE2 LYS A 8 -11.183 1.892 -6.529 1.00 1.21 H new ATOM 0 HE3 LYS A 8 -12.272 0.832 -5.657 1.00 1.21 H new ATOM 0 HZ1 LYS A 8 -13.187 3.051 -5.863 1.00 13.11 H new ATOM 0 HZ2 LYS A 8 -12.896 2.693 -4.229 1.00 13.11 H new ATOM 0 HZ3 LYS A 8 -11.841 3.721 -5.074 1.00 13.11 H new ATOM 139 N ALA A 9 -8.169 -0.769 -8.012 1.00 13.03 N ATOM 140 CA ALA A 9 -8.390 -0.533 -9.433 1.00 65.31 C ATOM 141 C ALA A 9 -9.625 -1.278 -9.928 1.00 41.21 C ATOM 142 O ALA A 9 -10.188 -0.943 -10.970 1.00 75.13 O ATOM 143 CB ALA A 9 -7.164 -0.950 -10.233 1.00 52.32 C ATOM 0 H ALA A 9 -7.269 -1.195 -7.790 1.00 13.03 H new ATOM 0 HA ALA A 9 -8.560 0.534 -9.577 1.00 65.31 H new ATOM 0 HB1 ALA A 9 -7.342 -0.769 -11.293 1.00 52.32 H new ATOM 0 HB2 ALA A 9 -6.301 -0.370 -9.906 1.00 52.32 H new ATOM 0 HB3 ALA A 9 -6.969 -2.011 -10.074 1.00 52.32 H new ATOM 149 N LYS A 10 -10.041 -2.290 -9.175 1.00 32.02 N ATOM 150 CA LYS A 10 -11.211 -3.083 -9.536 1.00 4.32 C ATOM 151 C LYS A 10 -12.415 -2.185 -9.803 1.00 22.42 C ATOM 152 O LYS A 10 -12.959 -2.172 -10.907 1.00 53.40 O ATOM 153 CB LYS A 10 -11.541 -4.079 -8.422 1.00 65.00 C ATOM 154 CG LYS A 10 -10.821 -5.409 -8.563 1.00 73.43 C ATOM 155 CD LYS A 10 -9.437 -5.364 -7.939 1.00 45.44 C ATOM 156 CE LYS A 10 -8.439 -6.191 -8.736 1.00 2.43 C ATOM 157 NZ LYS A 10 -7.456 -6.877 -7.852 1.00 14.24 N ATOM 0 H LYS A 10 -9.585 -2.581 -8.310 1.00 32.02 H new ATOM 0 HA LYS A 10 -10.980 -3.632 -10.449 1.00 4.32 H new ATOM 0 HB2 LYS A 10 -11.282 -3.635 -7.461 1.00 65.00 H new ATOM 0 HB3 LYS A 10 -12.616 -4.257 -8.412 1.00 65.00 H new ATOM 0 HG2 LYS A 10 -11.409 -6.194 -8.088 1.00 73.43 H new ATOM 0 HG3 LYS A 10 -10.737 -5.668 -9.618 1.00 73.43 H new ATOM 0 HD2 LYS A 10 -9.094 -4.331 -7.885 1.00 45.44 H new ATOM 0 HD3 LYS A 10 -9.486 -5.737 -6.916 1.00 45.44 H new ATOM 0 HE2 LYS A 10 -8.974 -6.933 -9.329 1.00 2.43 H new ATOM 0 HE3 LYS A 10 -7.909 -5.545 -9.436 1.00 2.43 H new ATOM 0 HZ1 LYS A 10 -7.149 -7.765 -8.297 1.00 14.24 H new ATOM 0 HZ2 LYS A 10 -6.631 -6.260 -7.706 1.00 14.24 H new ATOM 0 HZ3 LYS A 10 -7.900 -7.085 -6.935 1.00 14.24 H new ATOM 171 N LYS A 11 -12.826 -1.436 -8.786 1.00 4.15 N ATOM 172 CA LYS A 11 -13.964 -0.533 -8.910 1.00 64.03 C ATOM 173 C LYS A 11 -13.539 0.796 -9.528 1.00 21.35 C ATOM 174 O LYS A 11 -13.785 1.051 -10.706 1.00 21.34 O ATOM 175 CB LYS A 11 -14.601 -0.290 -7.540 1.00 71.53 C ATOM 176 CG LYS A 11 -15.509 -1.419 -7.084 1.00 14.02 C ATOM 177 CD LYS A 11 -15.003 -2.058 -5.802 1.00 33.15 C ATOM 178 CE LYS A 11 -15.179 -1.130 -4.609 1.00 64.22 C ATOM 179 NZ LYS A 11 -16.477 -1.357 -3.916 1.00 52.55 N ATOM 0 H LYS A 11 -12.387 -1.436 -7.865 1.00 4.15 H new ATOM 0 HA LYS A 11 -14.697 -1.001 -9.566 1.00 64.03 H new ATOM 0 HB2 LYS A 11 -13.812 -0.148 -6.801 1.00 71.53 H new ATOM 0 HB3 LYS A 11 -15.175 0.636 -7.574 1.00 71.53 H new ATOM 0 HG2 LYS A 11 -16.517 -1.036 -6.927 1.00 14.02 H new ATOM 0 HG3 LYS A 11 -15.573 -2.174 -7.867 1.00 14.02 H new ATOM 0 HD2 LYS A 11 -15.540 -2.989 -5.622 1.00 33.15 H new ATOM 0 HD3 LYS A 11 -13.949 -2.314 -5.913 1.00 33.15 H new ATOM 0 HE2 LYS A 11 -14.360 -1.283 -3.906 1.00 64.22 H new ATOM 0 HE3 LYS A 11 -15.122 -0.094 -4.943 1.00 64.22 H new ATOM 0 HZ1 LYS A 11 -16.558 -0.706 -3.109 1.00 52.55 H new ATOM 0 HZ2 LYS A 11 -17.259 -1.186 -4.580 1.00 52.55 H new ATOM 0 HZ3 LYS A 11 -16.521 -2.338 -3.574 1.00 52.55 H new ATOM 193 N GLY A 12 -12.898 1.639 -8.723 1.00 72.14 N ATOM 194 CA GLY A 12 -12.448 2.930 -9.209 1.00 54.23 C ATOM 195 C GLY A 12 -10.939 3.065 -9.186 1.00 62.33 C ATOM 196 O GLY A 12 -10.347 3.307 -8.134 1.00 43.12 O ATOM 0 H GLY A 12 -12.683 1.451 -7.744 1.00 72.14 H new ATOM 0 HA2 GLY A 12 -12.807 3.076 -10.228 1.00 54.23 H new ATOM 0 HA3 GLY A 12 -12.889 3.718 -8.599 1.00 54.23 H new ATOM 200 N ILE A 13 -10.314 2.905 -10.348 1.00 55.54 N ATOM 201 CA ILE A 13 -8.865 3.010 -10.457 1.00 3.03 C ATOM 202 C ILE A 13 -8.436 4.447 -10.734 1.00 13.13 C ATOM 203 O ILE A 13 -7.406 4.905 -10.241 1.00 70.33 O ATOM 204 CB ILE A 13 -8.316 2.099 -11.571 1.00 32.13 C ATOM 205 CG1 ILE A 13 -6.793 1.997 -11.473 1.00 3.43 C ATOM 206 CG2 ILE A 13 -8.731 2.625 -12.937 1.00 24.31 C ATOM 207 CD1 ILE A 13 -6.063 2.957 -12.387 1.00 31.33 C ATOM 0 H ILE A 13 -10.789 2.702 -11.227 1.00 55.54 H new ATOM 0 HA ILE A 13 -8.454 2.689 -9.500 1.00 3.03 H new ATOM 0 HB ILE A 13 -8.736 1.101 -11.444 1.00 32.13 H new ATOM 0 HG12 ILE A 13 -6.490 2.187 -10.443 1.00 3.43 H new ATOM 0 HG13 ILE A 13 -6.489 0.978 -11.712 1.00 3.43 H new ATOM 0 HG21 ILE A 13 -8.336 1.971 -13.714 1.00 24.31 H new ATOM 0 HG22 ILE A 13 -9.819 2.650 -13.002 1.00 24.31 H new ATOM 0 HG23 ILE A 13 -8.336 3.632 -13.075 1.00 24.31 H new ATOM 0 HD11 ILE A 13 -4.987 2.829 -12.265 1.00 31.33 H new ATOM 0 HD12 ILE A 13 -6.337 2.753 -13.422 1.00 31.33 H new ATOM 0 HD13 ILE A 13 -6.338 3.981 -12.134 1.00 31.33 H new ATOM 219 N GLY A 14 -9.236 5.155 -11.525 1.00 15.51 N ATOM 220 CA GLY A 14 -8.924 6.534 -11.853 1.00 14.44 C ATOM 221 C GLY A 14 -8.599 7.362 -10.625 1.00 44.44 C ATOM 222 O GLY A 14 -7.910 8.378 -10.719 1.00 15.32 O ATOM 0 H GLY A 14 -10.095 4.798 -11.945 1.00 15.51 H new ATOM 0 HA2 GLY A 14 -8.077 6.559 -12.539 1.00 14.44 H new ATOM 0 HA3 GLY A 14 -9.770 6.981 -12.375 1.00 14.44 H new ATOM 226 N ALA A 15 -9.095 6.928 -9.472 1.00 15.53 N ATOM 227 CA ALA A 15 -8.853 7.637 -8.221 1.00 20.40 C ATOM 228 C ALA A 15 -7.493 7.269 -7.637 1.00 34.25 C ATOM 229 O ALA A 15 -6.744 8.136 -7.188 1.00 42.42 O ATOM 230 CB ALA A 15 -9.959 7.335 -7.221 1.00 21.35 C ATOM 0 H ALA A 15 -9.667 6.089 -9.377 1.00 15.53 H new ATOM 0 HA ALA A 15 -8.852 8.706 -8.432 1.00 20.40 H new ATOM 0 HB1 ALA A 15 -9.766 7.871 -6.292 1.00 21.35 H new ATOM 0 HB2 ALA A 15 -10.917 7.654 -7.631 1.00 21.35 H new ATOM 0 HB3 ALA A 15 -9.988 6.264 -7.023 1.00 21.35 H new ATOM 236 N VAL A 16 -7.181 5.977 -7.644 1.00 32.32 N ATOM 237 CA VAL A 16 -5.911 5.494 -7.115 1.00 13.14 C ATOM 238 C VAL A 16 -4.738 6.031 -7.926 1.00 41.42 C ATOM 239 O VAL A 16 -3.832 6.665 -7.384 1.00 2.35 O ATOM 240 CB VAL A 16 -5.855 3.955 -7.108 1.00 24.10 C ATOM 241 CG1 VAL A 16 -4.881 3.461 -6.049 1.00 20.31 C ATOM 242 CG2 VAL A 16 -7.242 3.372 -6.882 1.00 45.13 C ATOM 0 H VAL A 16 -7.791 5.246 -8.010 1.00 32.32 H new ATOM 0 HA VAL A 16 -5.836 5.857 -6.090 1.00 13.14 H new ATOM 0 HB VAL A 16 -5.499 3.617 -8.081 1.00 24.10 H new ATOM 0 HG11 VAL A 16 -4.855 2.371 -6.059 1.00 20.31 H new ATOM 0 HG12 VAL A 16 -3.885 3.850 -6.261 1.00 20.31 H new ATOM 0 HG13 VAL A 16 -5.204 3.807 -5.067 1.00 20.31 H new ATOM 0 HG21 VAL A 16 -7.183 2.284 -6.880 1.00 45.13 H new ATOM 0 HG22 VAL A 16 -7.630 3.716 -5.923 1.00 45.13 H new ATOM 0 HG23 VAL A 16 -7.908 3.698 -7.681 1.00 45.13 H new ATOM 252 N LEU A 17 -4.760 5.775 -9.229 1.00 75.23 N ATOM 253 CA LEU A 17 -3.698 6.233 -10.118 1.00 12.31 C ATOM 254 C LEU A 17 -3.593 7.755 -10.102 1.00 35.15 C ATOM 255 O LEU A 17 -2.523 8.317 -10.334 1.00 52.24 O ATOM 256 CB LEU A 17 -3.953 5.744 -11.545 1.00 21.45 C ATOM 257 CG LEU A 17 -4.637 6.738 -12.484 1.00 23.05 C ATOM 258 CD1 LEU A 17 -3.609 7.653 -13.132 1.00 34.11 C ATOM 259 CD2 LEU A 17 -5.443 6.002 -13.544 1.00 10.41 C ATOM 0 H LEU A 17 -5.502 5.252 -9.694 1.00 75.23 H new ATOM 0 HA LEU A 17 -2.756 5.818 -9.761 1.00 12.31 H new ATOM 0 HB2 LEU A 17 -2.998 5.457 -11.985 1.00 21.45 H new ATOM 0 HB3 LEU A 17 -4.564 4.843 -11.495 1.00 21.45 H new ATOM 0 HG LEU A 17 -5.321 7.352 -11.898 1.00 23.05 H new ATOM 0 HD11 LEU A 17 -4.114 8.354 -13.797 1.00 34.11 H new ATOM 0 HD12 LEU A 17 -3.076 8.206 -12.359 1.00 34.11 H new ATOM 0 HD13 LEU A 17 -2.900 7.055 -13.705 1.00 34.11 H new ATOM 0 HD21 LEU A 17 -5.923 6.725 -14.203 1.00 10.41 H new ATOM 0 HD22 LEU A 17 -4.780 5.363 -14.127 1.00 10.41 H new ATOM 0 HD23 LEU A 17 -6.205 5.389 -13.062 1.00 10.41 H new ATOM 271 N LYS A 18 -4.711 8.417 -9.823 1.00 34.33 N ATOM 272 CA LYS A 18 -4.746 9.873 -9.772 1.00 12.52 C ATOM 273 C LYS A 18 -3.859 10.400 -8.648 1.00 40.03 C ATOM 274 O LYS A 18 -3.036 11.291 -8.859 1.00 52.13 O ATOM 275 CB LYS A 18 -6.183 10.363 -9.574 1.00 4.22 C ATOM 276 CG LYS A 18 -6.275 11.813 -9.129 1.00 72.34 C ATOM 277 CD LYS A 18 -7.715 12.229 -8.881 1.00 33.33 C ATOM 278 CE LYS A 18 -8.592 11.957 -10.094 1.00 25.32 C ATOM 279 NZ LYS A 18 -9.987 12.433 -9.888 1.00 13.12 N ATOM 0 H LYS A 18 -5.606 7.967 -9.629 1.00 34.33 H new ATOM 0 HA LYS A 18 -4.366 10.254 -10.720 1.00 12.52 H new ATOM 0 HB2 LYS A 18 -6.731 10.243 -10.509 1.00 4.22 H new ATOM 0 HB3 LYS A 18 -6.674 9.732 -8.833 1.00 4.22 H new ATOM 0 HG2 LYS A 18 -5.693 11.953 -8.218 1.00 72.34 H new ATOM 0 HG3 LYS A 18 -5.835 12.457 -9.890 1.00 72.34 H new ATOM 0 HD2 LYS A 18 -8.107 11.689 -8.019 1.00 33.33 H new ATOM 0 HD3 LYS A 18 -7.751 13.290 -8.636 1.00 33.33 H new ATOM 0 HE2 LYS A 18 -8.166 12.449 -10.968 1.00 25.32 H new ATOM 0 HE3 LYS A 18 -8.601 10.887 -10.303 1.00 25.32 H new ATOM 0 HZ1 LYS A 18 -10.552 12.229 -10.737 1.00 13.12 H new ATOM 0 HZ2 LYS A 18 -10.403 11.945 -9.069 1.00 13.12 H new ATOM 0 HZ3 LYS A 18 -9.982 13.458 -9.714 1.00 13.12 H new ATOM 293 N VAL A 19 -4.031 9.842 -7.454 1.00 4.21 N ATOM 294 CA VAL A 19 -3.244 10.254 -6.298 1.00 25.13 C ATOM 295 C VAL A 19 -1.915 9.507 -6.243 1.00 54.30 C ATOM 296 O VAL A 19 -0.940 9.994 -5.668 1.00 74.53 O ATOM 297 CB VAL A 19 -4.009 10.014 -4.983 1.00 74.31 C ATOM 298 CG1 VAL A 19 -5.146 11.014 -4.837 1.00 20.13 C ATOM 299 CG2 VAL A 19 -4.533 8.587 -4.925 1.00 72.33 C ATOM 0 H VAL A 19 -4.708 9.104 -7.262 1.00 4.21 H new ATOM 0 HA VAL A 19 -3.054 11.321 -6.410 1.00 25.13 H new ATOM 0 HB VAL A 19 -3.320 10.158 -4.150 1.00 74.31 H new ATOM 0 HG11 VAL A 19 -5.675 10.829 -3.902 1.00 20.13 H new ATOM 0 HG12 VAL A 19 -4.742 12.026 -4.831 1.00 20.13 H new ATOM 0 HG13 VAL A 19 -5.837 10.904 -5.673 1.00 20.13 H new ATOM 0 HG21 VAL A 19 -5.071 8.435 -3.989 1.00 72.33 H new ATOM 0 HG22 VAL A 19 -5.207 8.413 -5.764 1.00 72.33 H new ATOM 0 HG23 VAL A 19 -3.697 7.890 -4.980 1.00 72.33 H new ATOM 309 N LEU A 20 -1.883 8.324 -6.845 1.00 34.51 N ATOM 310 CA LEU A 20 -0.674 7.508 -6.866 1.00 2.31 C ATOM 311 C LEU A 20 0.504 8.296 -7.431 1.00 30.04 C ATOM 312 O LEU A 20 1.662 8.002 -7.132 1.00 42.34 O ATOM 313 CB LEU A 20 -0.902 6.244 -7.696 1.00 64.12 C ATOM 314 CG LEU A 20 0.257 5.247 -7.732 1.00 31.42 C ATOM 315 CD1 LEU A 20 0.075 4.179 -6.664 1.00 5.44 C ATOM 316 CD2 LEU A 20 0.371 4.611 -9.110 1.00 20.34 C ATOM 0 H LEU A 20 -2.681 7.908 -7.325 1.00 34.51 H new ATOM 0 HA LEU A 20 -0.439 7.223 -5.840 1.00 2.31 H new ATOM 0 HB2 LEU A 20 -1.783 5.733 -7.308 1.00 64.12 H new ATOM 0 HB3 LEU A 20 -1.131 6.542 -8.719 1.00 64.12 H new ATOM 0 HG LEU A 20 1.181 5.786 -7.525 1.00 31.42 H new ATOM 0 HD11 LEU A 20 0.909 3.478 -6.704 1.00 5.44 H new ATOM 0 HD12 LEU A 20 0.043 4.649 -5.681 1.00 5.44 H new ATOM 0 HD13 LEU A 20 -0.858 3.643 -6.840 1.00 5.44 H new ATOM 0 HD21 LEU A 20 1.201 3.904 -9.117 1.00 20.34 H new ATOM 0 HD22 LEU A 20 -0.555 4.086 -9.346 1.00 20.34 H new ATOM 0 HD23 LEU A 20 0.548 5.387 -9.855 1.00 20.34 H new ATOM 328 N THR A 21 0.201 9.300 -8.247 1.00 54.42 N ATOM 329 CA THR A 21 1.233 10.131 -8.853 1.00 2.50 C ATOM 330 C THR A 21 2.048 10.858 -7.789 1.00 42.33 C ATOM 331 O THR A 21 3.221 11.173 -7.997 1.00 74.31 O ATOM 332 CB THR A 21 0.626 11.169 -9.816 1.00 61.12 C ATOM 333 OG1 THR A 21 -0.319 10.536 -10.686 1.00 32.33 O ATOM 334 CG2 THR A 21 1.712 11.841 -10.643 1.00 23.52 C ATOM 0 H THR A 21 -0.752 9.558 -8.504 1.00 54.42 H new ATOM 0 HA THR A 21 1.886 9.464 -9.415 1.00 2.50 H new ATOM 0 HB THR A 21 0.120 11.930 -9.222 1.00 61.12 H new ATOM 0 HG1 THR A 21 -0.702 11.203 -11.294 1.00 32.33 H new ATOM 0 HG21 THR A 21 1.259 12.570 -11.315 1.00 23.52 H new ATOM 0 HG22 THR A 21 2.414 12.347 -9.980 1.00 23.52 H new ATOM 0 HG23 THR A 21 2.242 11.089 -11.227 1.00 23.52 H new ATOM 342 N THR A 22 1.421 11.123 -6.648 1.00 34.15 N ATOM 343 CA THR A 22 2.088 11.813 -5.551 1.00 15.30 C ATOM 344 C THR A 22 3.211 10.963 -4.969 1.00 0.55 C ATOM 345 O THR A 22 4.086 11.470 -4.268 1.00 24.10 O ATOM 346 CB THR A 22 1.096 12.173 -4.428 1.00 44.21 C ATOM 347 OG1 THR A 22 -0.014 12.898 -4.968 1.00 43.54 O ATOM 348 CG2 THR A 22 1.777 13.005 -3.352 1.00 10.42 C ATOM 0 H THR A 22 0.451 10.870 -6.459 1.00 34.15 H new ATOM 0 HA THR A 22 2.507 12.731 -5.963 1.00 15.30 H new ATOM 0 HB THR A 22 0.739 11.247 -3.978 1.00 44.21 H new ATOM 0 HG1 THR A 22 -0.665 12.268 -5.343 1.00 43.54 H new ATOM 0 HG21 THR A 22 1.058 13.247 -2.570 1.00 10.42 H new ATOM 0 HG22 THR A 22 2.603 12.438 -2.922 1.00 10.42 H new ATOM 0 HG23 THR A 22 2.159 13.926 -3.792 1.00 10.42 H new ATOM 356 N GLY A 23 3.181 9.667 -5.264 1.00 14.34 N ATOM 357 CA GLY A 23 4.203 8.768 -4.761 1.00 73.12 C ATOM 358 C GLY A 23 5.039 8.163 -5.871 1.00 70.32 C ATOM 359 O GLY A 23 6.244 7.964 -5.713 1.00 22.42 O ATOM 0 H GLY A 23 2.467 9.224 -5.842 1.00 14.34 H new ATOM 0 HA2 GLY A 23 4.853 9.310 -4.074 1.00 73.12 H new ATOM 0 HA3 GLY A 23 3.731 7.969 -4.189 1.00 73.12 H new ATOM 363 N LEU A 24 4.400 7.867 -6.998 1.00 15.55 N ATOM 364 CA LEU A 24 5.092 7.279 -8.139 1.00 1.21 C ATOM 365 C LEU A 24 5.152 8.261 -9.304 1.00 44.34 C ATOM 366 O LEU A 24 5.589 9.401 -9.147 1.00 1.21 O ATOM 367 CB LEU A 24 4.392 5.992 -8.577 1.00 54.04 C ATOM 368 CG LEU A 24 5.168 5.103 -9.549 1.00 62.12 C ATOM 369 CD1 LEU A 24 4.978 3.635 -9.198 1.00 51.45 C ATOM 370 CD2 LEU A 24 4.733 5.371 -10.982 1.00 54.43 C ATOM 0 H LEU A 24 3.403 8.025 -7.146 1.00 15.55 H new ATOM 0 HA LEU A 24 6.112 7.044 -7.833 1.00 1.21 H new ATOM 0 HB2 LEU A 24 4.161 5.407 -7.687 1.00 54.04 H new ATOM 0 HB3 LEU A 24 3.442 6.258 -9.039 1.00 54.04 H new ATOM 0 HG LEU A 24 6.228 5.342 -9.462 1.00 62.12 H new ATOM 0 HD11 LEU A 24 5.538 3.018 -9.901 1.00 51.45 H new ATOM 0 HD12 LEU A 24 5.340 3.453 -8.186 1.00 51.45 H new ATOM 0 HD13 LEU A 24 3.919 3.381 -9.255 1.00 51.45 H new ATOM 0 HD21 LEU A 24 5.296 4.729 -11.659 1.00 54.43 H new ATOM 0 HD22 LEU A 24 3.668 5.161 -11.084 1.00 54.43 H new ATOM 0 HD23 LEU A 24 4.922 6.415 -11.230 1.00 54.43 H new TER 382 LEU A 24