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+ -176:sc= 0 (180deg=-0.0107) 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+ -109:sc= 0.733 (180deg=-0.144) 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 77:sc= 1.28 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.600 -1.515 -1.787 1.00 21.13 N ATOM 2 CA GLY A 1 1.808 -0.341 -2.103 1.00 5.43 C ATOM 3 C GLY A 1 0.772 -0.611 -3.175 1.00 61.23 C ATOM 4 O GLY A 1 -0.378 -0.189 -3.057 1.00 13.43 O ATOM 0 H1 GLY A 1 3.247 -1.297 -1.002 1.00 21.13 H new ATOM 0 H2 GLY A 1 1.970 -2.294 -1.510 1.00 21.13 H new ATOM 0 H3 GLY A 1 3.152 -1.797 -2.622 1.00 21.13 H new ATOM 0 HA2 GLY A 1 1.309 0.010 -1.200 1.00 5.43 H new ATOM 0 HA3 GLY A 1 2.468 0.460 -2.434 1.00 5.43 H new ATOM 8 N ILE A 2 1.180 -1.316 -4.225 1.00 50.14 N ATOM 9 CA ILE A 2 0.278 -1.641 -5.323 1.00 61.32 C ATOM 10 C ILE A 2 -0.919 -2.448 -4.831 1.00 3.12 C ATOM 11 O ILE A 2 -1.955 -2.506 -5.491 1.00 32.40 O ATOM 12 CB ILE A 2 0.999 -2.436 -6.428 1.00 24.45 C ATOM 13 CG1 ILE A 2 2.200 -1.647 -6.953 1.00 62.00 C ATOM 14 CG2 ILE A 2 0.037 -2.763 -7.560 1.00 30.14 C ATOM 15 CD1 ILE A 2 3.003 -2.392 -7.996 1.00 41.14 C ATOM 0 H ILE A 2 2.129 -1.673 -4.338 1.00 50.14 H new ATOM 0 HA ILE A 2 -0.070 -0.694 -5.736 1.00 61.32 H new ATOM 0 HB ILE A 2 1.361 -3.373 -6.004 1.00 24.45 H new ATOM 0 HG12 ILE A 2 1.849 -0.707 -7.379 1.00 62.00 H new ATOM 0 HG13 ILE A 2 2.852 -1.394 -6.117 1.00 62.00 H new ATOM 0 HG21 ILE A 2 0.562 -3.325 -8.333 1.00 30.14 H new ATOM 0 HG22 ILE A 2 -0.789 -3.361 -7.174 1.00 30.14 H new ATOM 0 HG23 ILE A 2 -0.352 -1.838 -7.985 1.00 30.14 H new ATOM 0 HD11 ILE A 2 3.838 -1.773 -8.323 1.00 41.14 H new ATOM 0 HD12 ILE A 2 3.384 -3.319 -7.568 1.00 41.14 H new ATOM 0 HD13 ILE A 2 2.366 -2.622 -8.850 1.00 41.14 H new ATOM 27 N GLY A 3 -0.768 -3.068 -3.664 1.00 52.02 N ATOM 28 CA GLY A 3 -1.845 -3.862 -3.102 1.00 0.33 C ATOM 29 C GLY A 3 -3.174 -3.133 -3.121 1.00 2.43 C ATOM 30 O GLY A 3 -4.231 -3.755 -3.225 1.00 40.11 O ATOM 0 H GLY A 3 0.080 -3.034 -3.099 1.00 52.02 H new ATOM 0 HA2 GLY A 3 -1.937 -4.793 -3.662 1.00 0.33 H new ATOM 0 HA3 GLY A 3 -1.596 -4.131 -2.075 1.00 0.33 H new ATOM 34 N LYS A 4 -3.122 -1.809 -3.018 1.00 40.10 N ATOM 35 CA LYS A 4 -4.330 -0.993 -3.023 1.00 52.34 C ATOM 36 C LYS A 4 -4.743 -0.642 -4.449 1.00 55.21 C ATOM 37 O LYS A 4 -5.930 -0.503 -4.746 1.00 34.23 O ATOM 38 CB LYS A 4 -4.109 0.288 -2.215 1.00 41.04 C ATOM 39 CG LYS A 4 -3.428 1.394 -3.003 1.00 53.11 C ATOM 40 CD LYS A 4 -2.665 2.340 -2.091 1.00 22.40 C ATOM 41 CE LYS A 4 -3.586 3.003 -1.079 1.00 52.31 C ATOM 42 NZ LYS A 4 -2.992 4.250 -0.523 1.00 14.44 N ATOM 0 H LYS A 4 -2.255 -1.278 -2.930 1.00 40.10 H new ATOM 0 HA LYS A 4 -5.131 -1.572 -2.563 1.00 52.34 H new ATOM 0 HB2 LYS A 4 -5.071 0.650 -1.854 1.00 41.04 H new ATOM 0 HB3 LYS A 4 -3.506 0.055 -1.337 1.00 41.04 H new ATOM 0 HG2 LYS A 4 -2.743 0.956 -3.729 1.00 53.11 H new ATOM 0 HG3 LYS A 4 -4.175 1.954 -3.566 1.00 53.11 H new ATOM 0 HD2 LYS A 4 -1.883 1.790 -1.567 1.00 22.40 H new ATOM 0 HD3 LYS A 4 -2.171 3.105 -2.690 1.00 22.40 H new ATOM 0 HE2 LYS A 4 -4.540 3.235 -1.553 1.00 52.31 H new ATOM 0 HE3 LYS A 4 -3.795 2.307 -0.267 1.00 52.31 H new ATOM 0 HZ1 LYS A 4 -3.650 4.672 0.163 1.00 14.44 H new ATOM 0 HZ2 LYS A 4 -2.094 4.025 -0.048 1.00 14.44 H new ATOM 0 HZ3 LYS A 4 -2.816 4.925 -1.295 1.00 14.44 H new ATOM 56 N PHE A 5 -3.757 -0.501 -5.328 1.00 52.25 N ATOM 57 CA PHE A 5 -4.019 -0.167 -6.724 1.00 2.34 C ATOM 58 C PHE A 5 -4.941 -1.198 -7.366 1.00 73.52 C ATOM 59 O PHE A 5 -5.907 -0.847 -8.046 1.00 22.33 O ATOM 60 CB PHE A 5 -2.706 -0.083 -7.505 1.00 21.10 C ATOM 61 CG PHE A 5 -2.727 0.939 -8.606 1.00 34.15 C ATOM 62 CD1 PHE A 5 -3.929 1.392 -9.125 1.00 73.31 C ATOM 63 CD2 PHE A 5 -1.545 1.446 -9.121 1.00 14.21 C ATOM 64 CE1 PHE A 5 -3.953 2.332 -10.138 1.00 4.44 C ATOM 65 CE2 PHE A 5 -1.563 2.387 -10.133 1.00 5.10 C ATOM 66 CZ PHE A 5 -2.767 2.830 -10.643 1.00 35.11 C ATOM 0 H PHE A 5 -2.769 -0.613 -5.099 1.00 52.25 H new ATOM 0 HA PHE A 5 -4.514 0.804 -6.753 1.00 2.34 H new ATOM 0 HB2 PHE A 5 -1.897 0.155 -6.815 1.00 21.10 H new ATOM 0 HB3 PHE A 5 -2.483 -1.061 -7.932 1.00 21.10 H new ATOM 0 HD1 PHE A 5 -4.858 1.006 -8.733 1.00 73.31 H new ATOM 0 HD2 PHE A 5 -0.600 1.102 -8.728 1.00 14.21 H new ATOM 0 HE1 PHE A 5 -4.897 2.677 -10.534 1.00 4.44 H new ATOM 0 HE2 PHE A 5 -0.635 2.776 -10.525 1.00 5.10 H new ATOM 0 HZ PHE A 5 -2.782 3.564 -11.435 1.00 35.11 H new ATOM 76 N LEU A 6 -4.637 -2.473 -7.147 1.00 41.22 N ATOM 77 CA LEU A 6 -5.438 -3.557 -7.705 1.00 25.42 C ATOM 78 C LEU A 6 -6.807 -3.622 -7.037 1.00 54.21 C ATOM 79 O LEU A 6 -7.759 -4.164 -7.599 1.00 33.42 O ATOM 80 CB LEU A 6 -4.711 -4.893 -7.535 1.00 35.11 C ATOM 81 CG LEU A 6 -4.656 -5.789 -8.773 1.00 32.24 C ATOM 82 CD1 LEU A 6 -6.059 -6.099 -9.271 1.00 13.14 C ATOM 83 CD2 LEU A 6 -3.832 -5.132 -9.870 1.00 64.31 C ATOM 0 H LEU A 6 -3.842 -2.781 -6.587 1.00 41.22 H new ATOM 0 HA LEU A 6 -5.582 -3.360 -8.767 1.00 25.42 H new ATOM 0 HB2 LEU A 6 -3.690 -4.690 -7.212 1.00 35.11 H new ATOM 0 HB3 LEU A 6 -5.195 -5.447 -6.731 1.00 35.11 H new ATOM 0 HG LEU A 6 -4.175 -6.728 -8.497 1.00 32.24 H new ATOM 0 HD11 LEU A 6 -5.999 -6.738 -10.152 1.00 13.14 H new ATOM 0 HD12 LEU A 6 -6.618 -6.612 -8.488 1.00 13.14 H new ATOM 0 HD13 LEU A 6 -6.567 -5.170 -9.530 1.00 13.14 H new ATOM 0 HD21 LEU A 6 -3.804 -5.784 -10.743 1.00 64.31 H new ATOM 0 HD22 LEU A 6 -4.284 -4.179 -10.143 1.00 64.31 H new ATOM 0 HD23 LEU A 6 -2.817 -4.962 -9.511 1.00 64.31 H new ATOM 95 N LYS A 7 -6.901 -3.063 -5.835 1.00 51.55 N ATOM 96 CA LYS A 7 -8.155 -3.052 -5.091 1.00 61.43 C ATOM 97 C LYS A 7 -9.143 -2.064 -5.703 1.00 61.43 C ATOM 98 O LYS A 7 -10.331 -2.360 -5.836 1.00 43.22 O ATOM 99 CB LYS A 7 -7.899 -2.693 -3.626 1.00 12.30 C ATOM 100 CG LYS A 7 -8.042 -3.870 -2.677 1.00 23.01 C ATOM 101 CD LYS A 7 -7.108 -5.007 -3.055 1.00 64.30 C ATOM 102 CE LYS A 7 -6.385 -5.563 -1.838 1.00 21.15 C ATOM 103 NZ LYS A 7 -7.054 -6.781 -1.303 1.00 75.12 N ATOM 0 H LYS A 7 -6.123 -2.611 -5.355 1.00 51.55 H new ATOM 0 HA LYS A 7 -8.588 -4.051 -5.144 1.00 61.43 H new ATOM 0 HB2 LYS A 7 -6.894 -2.281 -3.532 1.00 12.30 H new ATOM 0 HB3 LYS A 7 -8.594 -1.909 -3.326 1.00 12.30 H new ATOM 0 HG2 LYS A 7 -7.828 -3.546 -1.659 1.00 23.01 H new ATOM 0 HG3 LYS A 7 -9.072 -4.225 -2.689 1.00 23.01 H new ATOM 0 HD2 LYS A 7 -7.677 -5.802 -3.536 1.00 64.30 H new ATOM 0 HD3 LYS A 7 -6.378 -4.653 -3.783 1.00 64.30 H new ATOM 0 HE2 LYS A 7 -5.356 -5.802 -2.105 1.00 21.15 H new ATOM 0 HE3 LYS A 7 -6.344 -4.800 -1.060 1.00 21.15 H new ATOM 0 HZ1 LYS A 7 -6.531 -7.129 -0.474 1.00 75.12 H new ATOM 0 HZ2 LYS A 7 -8.028 -6.548 -1.024 1.00 75.12 H new ATOM 0 HZ3 LYS A 7 -7.071 -7.518 -2.036 1.00 75.12 H new ATOM 117 N LYS A 8 -8.644 -0.890 -6.076 1.00 74.50 N ATOM 118 CA LYS A 8 -9.482 0.141 -6.677 1.00 21.21 C ATOM 119 C LYS A 8 -9.537 -0.018 -8.193 1.00 2.20 C ATOM 120 O LYS A 8 -10.486 0.425 -8.839 1.00 1.42 O ATOM 121 CB LYS A 8 -8.952 1.531 -6.318 1.00 24.32 C ATOM 122 CG LYS A 8 -8.375 1.618 -4.915 1.00 51.13 C ATOM 123 CD LYS A 8 -9.334 1.051 -3.882 1.00 12.41 C ATOM 124 CE LYS A 8 -10.759 1.526 -4.124 1.00 62.03 C ATOM 125 NZ LYS A 8 -11.492 1.755 -2.848 1.00 61.44 N ATOM 0 H LYS A 8 -7.663 -0.629 -5.973 1.00 74.50 H new ATOM 0 HA LYS A 8 -10.491 0.030 -6.281 1.00 21.21 H new ATOM 0 HB2 LYS A 8 -8.183 1.814 -7.036 1.00 24.32 H new ATOM 0 HB3 LYS A 8 -9.761 2.255 -6.415 1.00 24.32 H new ATOM 0 HG2 LYS A 8 -7.431 1.074 -4.874 1.00 51.13 H new ATOM 0 HG3 LYS A 8 -8.154 2.658 -4.675 1.00 51.13 H new ATOM 0 HD2 LYS A 8 -9.302 -0.038 -3.914 1.00 12.41 H new ATOM 0 HD3 LYS A 8 -9.014 1.350 -2.884 1.00 12.41 H new ATOM 0 HE2 LYS A 8 -10.741 2.449 -4.703 1.00 62.03 H new ATOM 0 HE3 LYS A 8 -11.292 0.786 -4.721 1.00 62.03 H new ATOM 0 HZ1 LYS A 8 -12.459 2.078 -3.056 1.00 61.44 H new ATOM 0 HZ2 LYS A 8 -11.532 0.868 -2.307 1.00 61.44 H new ATOM 0 HZ3 LYS A 8 -10.998 2.480 -2.289 1.00 61.44 H new ATOM 139 N ALA A 9 -8.514 -0.654 -8.754 1.00 43.13 N ATOM 140 CA ALA A 9 -8.448 -0.874 -10.194 1.00 2.13 C ATOM 141 C ALA A 9 -9.648 -1.679 -10.681 1.00 43.24 C ATOM 142 O ALA A 9 -9.968 -1.678 -11.870 1.00 44.33 O ATOM 143 CB ALA A 9 -7.151 -1.581 -10.561 1.00 13.52 C ATOM 0 H ALA A 9 -7.720 -1.026 -8.234 1.00 43.13 H new ATOM 0 HA ALA A 9 -8.471 0.098 -10.687 1.00 2.13 H new ATOM 0 HB1 ALA A 9 -7.115 -1.739 -11.639 1.00 13.52 H new ATOM 0 HB2 ALA A 9 -6.303 -0.968 -10.256 1.00 13.52 H new ATOM 0 HB3 ALA A 9 -7.105 -2.544 -10.052 1.00 13.52 H new ATOM 149 N LYS A 10 -10.309 -2.366 -9.756 1.00 64.32 N ATOM 150 CA LYS A 10 -11.474 -3.176 -10.091 1.00 11.10 C ATOM 151 C LYS A 10 -12.683 -2.294 -10.386 1.00 10.45 C ATOM 152 O LYS A 10 -13.456 -2.568 -11.304 1.00 42.40 O ATOM 153 CB LYS A 10 -11.798 -4.138 -8.946 1.00 14.12 C ATOM 154 CG LYS A 10 -10.620 -4.998 -8.522 1.00 35.10 C ATOM 155 CD LYS A 10 -10.544 -5.133 -7.010 1.00 43.14 C ATOM 156 CE LYS A 10 -10.154 -6.543 -6.596 1.00 22.33 C ATOM 157 NZ LYS A 10 -8.731 -6.842 -6.916 1.00 64.21 N ATOM 0 H LYS A 10 -10.058 -2.378 -8.768 1.00 64.32 H new ATOM 0 HA LYS A 10 -11.240 -3.752 -10.986 1.00 11.10 H new ATOM 0 HB2 LYS A 10 -12.145 -3.563 -8.087 1.00 14.12 H new ATOM 0 HB3 LYS A 10 -12.620 -4.787 -9.249 1.00 14.12 H new ATOM 0 HG2 LYS A 10 -10.709 -5.987 -8.972 1.00 35.10 H new ATOM 0 HG3 LYS A 10 -9.695 -4.560 -8.896 1.00 35.10 H new ATOM 0 HD2 LYS A 10 -9.817 -4.423 -6.616 1.00 43.14 H new ATOM 0 HD3 LYS A 10 -11.509 -4.878 -6.572 1.00 43.14 H new ATOM 0 HE2 LYS A 10 -10.319 -6.666 -5.526 1.00 22.33 H new ATOM 0 HE3 LYS A 10 -10.799 -7.261 -7.102 1.00 22.33 H new ATOM 0 HZ1 LYS A 10 -8.687 -7.520 -7.703 1.00 64.21 H new ATOM 0 HZ2 LYS A 10 -8.244 -5.964 -7.188 1.00 64.21 H new ATOM 0 HZ3 LYS A 10 -8.266 -7.251 -6.081 1.00 64.21 H new ATOM 171 N LYS A 11 -12.840 -1.232 -9.602 1.00 33.55 N ATOM 172 CA LYS A 11 -13.953 -0.307 -9.779 1.00 73.53 C ATOM 173 C LYS A 11 -13.449 1.097 -10.095 1.00 24.12 C ATOM 174 O LYS A 11 -13.491 1.539 -11.242 1.00 44.01 O ATOM 175 CB LYS A 11 -14.824 -0.277 -8.521 1.00 72.33 C ATOM 176 CG LYS A 11 -15.695 -1.511 -8.355 1.00 10.54 C ATOM 177 CD LYS A 11 -16.002 -1.783 -6.892 1.00 11.34 C ATOM 178 CE LYS A 11 -14.799 -2.369 -6.169 1.00 61.12 C ATOM 179 NZ LYS A 11 -14.520 -1.659 -4.890 1.00 65.23 N ATOM 0 H LYS A 11 -12.210 -0.991 -8.837 1.00 33.55 H new ATOM 0 HA LYS A 11 -14.552 -0.656 -10.620 1.00 73.53 H new ATOM 0 HB2 LYS A 11 -14.181 -0.176 -7.646 1.00 72.33 H new ATOM 0 HB3 LYS A 11 -15.462 0.606 -8.552 1.00 72.33 H new ATOM 0 HG2 LYS A 11 -16.627 -1.377 -8.904 1.00 10.54 H new ATOM 0 HG3 LYS A 11 -15.191 -2.375 -8.789 1.00 10.54 H new ATOM 0 HD2 LYS A 11 -16.305 -0.856 -6.404 1.00 11.34 H new ATOM 0 HD3 LYS A 11 -16.843 -2.472 -6.818 1.00 11.34 H new ATOM 0 HE2 LYS A 11 -14.976 -3.425 -5.967 1.00 61.12 H new ATOM 0 HE3 LYS A 11 -13.923 -2.311 -6.815 1.00 61.12 H new ATOM 0 HZ1 LYS A 11 -13.693 -2.088 -4.428 1.00 65.23 H new ATOM 0 HZ2 LYS A 11 -14.326 -0.656 -5.085 1.00 65.23 H new ATOM 0 HZ3 LYS A 11 -15.346 -1.736 -4.263 1.00 65.23 H new ATOM 193 N GLY A 12 -12.970 1.794 -9.068 1.00 62.53 N ATOM 194 CA GLY A 12 -12.462 3.140 -9.258 1.00 35.13 C ATOM 195 C GLY A 12 -10.948 3.189 -9.294 1.00 1.11 C ATOM 196 O GLY A 12 -10.301 3.350 -8.259 1.00 2.43 O ATOM 0 H GLY A 12 -12.925 1.450 -8.109 1.00 62.53 H new ATOM 0 HA2 GLY A 12 -12.858 3.546 -10.189 1.00 35.13 H new ATOM 0 HA3 GLY A 12 -12.824 3.779 -8.452 1.00 35.13 H new ATOM 200 N ILE A 13 -10.381 3.048 -10.487 1.00 53.24 N ATOM 201 CA ILE A 13 -8.933 3.077 -10.653 1.00 74.13 C ATOM 202 C ILE A 13 -8.419 4.509 -10.745 1.00 41.43 C ATOM 203 O ILE A 13 -7.285 4.798 -10.366 1.00 2.40 O ATOM 204 CB ILE A 13 -8.496 2.304 -11.912 1.00 5.24 C ATOM 205 CG1 ILE A 13 -7.023 1.904 -11.804 1.00 44.21 C ATOM 206 CG2 ILE A 13 -8.732 3.144 -13.158 1.00 34.01 C ATOM 207 CD1 ILE A 13 -6.108 2.724 -12.687 1.00 61.43 C ATOM 0 H ILE A 13 -10.902 2.912 -11.353 1.00 53.24 H new ATOM 0 HA ILE A 13 -8.504 2.596 -9.774 1.00 74.13 H new ATOM 0 HB ILE A 13 -9.095 1.397 -11.991 1.00 5.24 H new ATOM 0 HG12 ILE A 13 -6.702 2.007 -10.767 1.00 44.21 H new ATOM 0 HG13 ILE A 13 -6.921 0.851 -12.067 1.00 44.21 H new ATOM 0 HG21 ILE A 13 -8.418 2.584 -14.039 1.00 34.01 H new ATOM 0 HG22 ILE A 13 -9.792 3.384 -13.239 1.00 34.01 H new ATOM 0 HG23 ILE A 13 -8.155 4.066 -13.090 1.00 34.01 H new ATOM 0 HD11 ILE A 13 -5.080 2.386 -12.559 1.00 61.43 H new ATOM 0 HD12 ILE A 13 -6.403 2.602 -13.729 1.00 61.43 H new ATOM 0 HD13 ILE A 13 -6.181 3.776 -12.410 1.00 61.43 H new ATOM 219 N GLY A 14 -9.263 5.404 -11.251 1.00 5.33 N ATOM 220 CA GLY A 14 -8.876 6.797 -11.382 1.00 22.11 C ATOM 221 C GLY A 14 -8.515 7.426 -10.051 1.00 2.20 C ATOM 222 O GLY A 14 -8.041 8.561 -10.002 1.00 30.25 O ATOM 0 H GLY A 14 -10.207 5.189 -11.572 1.00 5.33 H new ATOM 0 HA2 GLY A 14 -8.025 6.872 -12.059 1.00 22.11 H new ATOM 0 HA3 GLY A 14 -9.694 7.357 -11.835 1.00 22.11 H new ATOM 226 N ALA A 15 -8.741 6.689 -8.969 1.00 25.52 N ATOM 227 CA ALA A 15 -8.435 7.181 -7.631 1.00 54.13 C ATOM 228 C ALA A 15 -6.982 6.904 -7.262 1.00 70.34 C ATOM 229 O ALA A 15 -6.269 7.792 -6.795 1.00 33.14 O ATOM 230 CB ALA A 15 -9.371 6.550 -6.610 1.00 43.14 C ATOM 0 H ALA A 15 -9.135 5.749 -8.992 1.00 25.52 H new ATOM 0 HA ALA A 15 -8.583 8.261 -7.625 1.00 54.13 H new ATOM 0 HB1 ALA A 15 -9.131 6.926 -5.615 1.00 43.14 H new ATOM 0 HB2 ALA A 15 -10.402 6.804 -6.856 1.00 43.14 H new ATOM 0 HB3 ALA A 15 -9.251 5.467 -6.627 1.00 43.14 H new ATOM 236 N VAL A 16 -6.548 5.665 -7.475 1.00 52.31 N ATOM 237 CA VAL A 16 -5.179 5.271 -7.165 1.00 52.02 C ATOM 238 C VAL A 16 -4.197 5.855 -8.175 1.00 33.22 C ATOM 239 O VAL A 16 -3.218 6.503 -7.802 1.00 73.11 O ATOM 240 CB VAL A 16 -5.027 3.738 -7.145 1.00 54.42 C ATOM 241 CG1 VAL A 16 -3.624 3.346 -6.710 1.00 3.34 C ATOM 242 CG2 VAL A 16 -6.072 3.112 -6.234 1.00 21.13 C ATOM 0 H VAL A 16 -7.125 4.918 -7.861 1.00 52.31 H new ATOM 0 HA VAL A 16 -4.953 5.664 -6.174 1.00 52.02 H new ATOM 0 HB VAL A 16 -5.186 3.361 -8.155 1.00 54.42 H new ATOM 0 HG11 VAL A 16 -3.536 2.260 -6.702 1.00 3.34 H new ATOM 0 HG12 VAL A 16 -2.897 3.764 -7.406 1.00 3.34 H new ATOM 0 HG13 VAL A 16 -3.432 3.733 -5.709 1.00 3.34 H new ATOM 0 HG21 VAL A 16 -5.950 2.029 -6.231 1.00 21.13 H new ATOM 0 HG22 VAL A 16 -5.947 3.494 -5.221 1.00 21.13 H new ATOM 0 HG23 VAL A 16 -7.069 3.364 -6.596 1.00 21.13 H new ATOM 252 N LEU A 17 -4.465 5.622 -9.455 1.00 30.21 N ATOM 253 CA LEU A 17 -3.605 6.125 -10.520 1.00 51.24 C ATOM 254 C LEU A 17 -3.493 7.645 -10.457 1.00 52.14 C ATOM 255 O LEU A 17 -2.535 8.230 -10.964 1.00 75.33 O ATOM 256 CB LEU A 17 -4.148 5.698 -11.885 1.00 51.53 C ATOM 257 CG LEU A 17 -3.285 6.061 -13.094 1.00 50.33 C ATOM 258 CD1 LEU A 17 -3.565 7.488 -13.541 1.00 61.31 C ATOM 259 CD2 LEU A 17 -1.809 5.882 -12.769 1.00 53.10 C ATOM 0 H LEU A 17 -5.271 5.088 -9.780 1.00 30.21 H new ATOM 0 HA LEU A 17 -2.611 5.700 -10.382 1.00 51.24 H new ATOM 0 HB2 LEU A 17 -4.289 4.617 -11.876 1.00 51.53 H new ATOM 0 HB3 LEU A 17 -5.132 6.147 -12.019 1.00 51.53 H new ATOM 0 HG LEU A 17 -3.540 5.389 -13.913 1.00 50.33 H new ATOM 0 HD11 LEU A 17 -2.942 7.728 -14.402 1.00 61.31 H new ATOM 0 HD12 LEU A 17 -4.616 7.584 -13.815 1.00 61.31 H new ATOM 0 HD13 LEU A 17 -3.339 8.176 -12.726 1.00 61.31 H new ATOM 0 HD21 LEU A 17 -1.210 6.145 -13.641 1.00 53.10 H new ATOM 0 HD22 LEU A 17 -1.539 6.529 -11.935 1.00 53.10 H new ATOM 0 HD23 LEU A 17 -1.619 4.843 -12.498 1.00 53.10 H new ATOM 271 N LYS A 18 -4.477 8.280 -9.830 1.00 54.21 N ATOM 272 CA LYS A 18 -4.489 9.732 -9.697 1.00 11.13 C ATOM 273 C LYS A 18 -3.592 10.180 -8.547 1.00 51.12 C ATOM 274 O LYS A 18 -2.822 11.131 -8.682 1.00 24.20 O ATOM 275 CB LYS A 18 -5.917 10.232 -9.468 1.00 12.30 C ATOM 276 CG LYS A 18 -5.987 11.665 -8.969 1.00 12.04 C ATOM 277 CD LYS A 18 -7.411 12.196 -8.996 1.00 5.22 C ATOM 278 CE LYS A 18 -8.289 11.488 -7.976 1.00 74.13 C ATOM 279 NZ LYS A 18 -9.736 11.745 -8.217 1.00 52.42 N ATOM 0 H LYS A 18 -5.277 7.811 -9.405 1.00 54.21 H new ATOM 0 HA LYS A 18 -4.105 10.160 -10.623 1.00 11.13 H new ATOM 0 HB2 LYS A 18 -6.475 10.153 -10.401 1.00 12.30 H new ATOM 0 HB3 LYS A 18 -6.410 9.580 -8.746 1.00 12.30 H new ATOM 0 HG2 LYS A 18 -5.598 11.717 -7.952 1.00 12.04 H new ATOM 0 HG3 LYS A 18 -5.350 12.298 -9.587 1.00 12.04 H new ATOM 0 HD2 LYS A 18 -7.405 13.267 -8.792 1.00 5.22 H new ATOM 0 HD3 LYS A 18 -7.831 12.064 -9.993 1.00 5.22 H new ATOM 0 HE2 LYS A 18 -8.099 10.415 -8.015 1.00 74.13 H new ATOM 0 HE3 LYS A 18 -8.023 11.822 -6.973 1.00 74.13 H new ATOM 0 HZ1 LYS A 18 -10.301 11.245 -7.501 1.00 52.42 H new ATOM 0 HZ2 LYS A 18 -9.922 12.766 -8.154 1.00 52.42 H new ATOM 0 HZ3 LYS A 18 -9.996 11.403 -9.164 1.00 52.42 H new ATOM 293 N VAL A 19 -3.696 9.488 -7.417 1.00 12.31 N ATOM 294 CA VAL A 19 -2.892 9.813 -6.245 1.00 14.52 C ATOM 295 C VAL A 19 -1.458 9.324 -6.409 1.00 70.20 C ATOM 296 O VAL A 19 -0.508 10.013 -6.034 1.00 33.44 O ATOM 297 CB VAL A 19 -3.490 9.198 -4.966 1.00 32.42 C ATOM 298 CG1 VAL A 19 -4.835 9.833 -4.645 1.00 64.20 C ATOM 299 CG2 VAL A 19 -3.626 7.690 -5.114 1.00 64.32 C ATOM 0 H VAL A 19 -4.329 8.699 -7.288 1.00 12.31 H new ATOM 0 HA VAL A 19 -2.893 10.899 -6.152 1.00 14.52 H new ATOM 0 HB VAL A 19 -2.813 9.400 -4.136 1.00 32.42 H new ATOM 0 HG11 VAL A 19 -5.242 9.385 -3.738 1.00 64.20 H new ATOM 0 HG12 VAL A 19 -4.705 10.905 -4.494 1.00 64.20 H new ATOM 0 HG13 VAL A 19 -5.524 9.665 -5.473 1.00 64.20 H new ATOM 0 HG21 VAL A 19 -4.050 7.272 -4.201 1.00 64.32 H new ATOM 0 HG22 VAL A 19 -4.282 7.465 -5.955 1.00 64.32 H new ATOM 0 HG23 VAL A 19 -2.644 7.252 -5.292 1.00 64.32 H new ATOM 309 N LEU A 20 -1.307 8.130 -6.973 1.00 12.44 N ATOM 310 CA LEU A 20 0.013 7.547 -7.188 1.00 14.31 C ATOM 311 C LEU A 20 0.895 8.484 -8.006 1.00 1.50 C ATOM 312 O LEU A 20 2.123 8.415 -7.940 1.00 11.34 O ATOM 313 CB LEU A 20 -0.114 6.198 -7.898 1.00 1.23 C ATOM 314 CG LEU A 20 -0.027 4.959 -7.005 1.00 53.54 C ATOM 315 CD1 LEU A 20 1.418 4.672 -6.630 1.00 0.34 C ATOM 316 CD2 LEU A 20 -0.879 5.141 -5.757 1.00 60.34 C ATOM 0 H LEU A 20 -2.082 7.547 -7.289 1.00 12.44 H new ATOM 0 HA LEU A 20 0.480 7.396 -6.215 1.00 14.31 H new ATOM 0 HB2 LEU A 20 -1.068 6.176 -8.425 1.00 1.23 H new ATOM 0 HB3 LEU A 20 0.669 6.132 -8.654 1.00 1.23 H new ATOM 0 HG LEU A 20 -0.412 4.105 -7.562 1.00 53.54 H new ATOM 0 HD11 LEU A 20 1.460 3.787 -5.995 1.00 0.34 H new ATOM 0 HD12 LEU A 20 2.001 4.497 -7.534 1.00 0.34 H new ATOM 0 HD13 LEU A 20 1.831 5.525 -6.092 1.00 0.34 H new ATOM 0 HD21 LEU A 20 -0.805 4.250 -5.133 1.00 60.34 H new ATOM 0 HD22 LEU A 20 -0.524 6.006 -5.197 1.00 60.34 H new ATOM 0 HD23 LEU A 20 -1.918 5.297 -6.046 1.00 60.34 H new ATOM 328 N THR A 21 0.262 9.363 -8.777 1.00 14.11 N ATOM 329 CA THR A 21 0.988 10.315 -9.607 1.00 44.31 C ATOM 330 C THR A 21 1.391 11.548 -8.806 1.00 22.12 C ATOM 331 O THR A 21 2.272 12.307 -9.214 1.00 34.55 O ATOM 332 CB THR A 21 0.149 10.757 -10.821 1.00 3.53 C ATOM 333 OG1 THR A 21 -0.340 9.609 -11.523 1.00 4.21 O ATOM 334 CG2 THR A 21 0.974 11.621 -11.763 1.00 10.30 C ATOM 0 H THR A 21 -0.753 9.435 -8.843 1.00 14.11 H new ATOM 0 HA THR A 21 1.885 9.806 -9.961 1.00 44.31 H new ATOM 0 HB THR A 21 -0.693 11.346 -10.458 1.00 3.53 H new ATOM 0 HG1 THR A 21 -1.094 9.221 -11.031 1.00 4.21 H new ATOM 0 HG21 THR A 21 0.361 11.921 -12.613 1.00 10.30 H new ATOM 0 HG22 THR A 21 1.320 12.509 -11.234 1.00 10.30 H new ATOM 0 HG23 THR A 21 1.834 11.053 -12.119 1.00 10.30 H new ATOM 342 N THR A 22 0.742 11.743 -7.662 1.00 50.12 N ATOM 343 CA THR A 22 1.032 12.884 -6.804 1.00 3.35 C ATOM 344 C THR A 22 2.250 12.616 -5.926 1.00 14.41 C ATOM 345 O THR A 22 2.842 13.541 -5.371 1.00 24.41 O ATOM 346 CB THR A 22 -0.169 13.230 -5.904 1.00 10.33 C ATOM 347 OG1 THR A 22 -1.350 13.379 -6.699 1.00 52.23 O ATOM 348 CG2 THR A 22 0.089 14.512 -5.125 1.00 62.44 C ATOM 0 H THR A 22 0.012 11.125 -7.309 1.00 50.12 H new ATOM 0 HA THR A 22 1.239 13.729 -7.461 1.00 3.35 H new ATOM 0 HB THR A 22 -0.309 12.415 -5.194 1.00 10.33 H new ATOM 0 HG1 THR A 22 -2.109 13.597 -6.119 1.00 52.23 H new ATOM 0 HG21 THR A 22 -0.773 14.736 -4.497 1.00 62.44 H new ATOM 0 HG22 THR A 22 0.972 14.385 -4.498 1.00 62.44 H new ATOM 0 HG23 THR A 22 0.253 15.334 -5.822 1.00 62.44 H new ATOM 356 N GLY A 23 2.618 11.345 -5.805 1.00 62.41 N ATOM 357 CA GLY A 23 3.764 10.978 -4.994 1.00 2.35 C ATOM 358 C GLY A 23 4.866 10.328 -5.806 1.00 71.32 C ATOM 359 O GLY A 23 6.023 10.297 -5.385 1.00 30.42 O ATOM 0 H GLY A 23 2.143 10.562 -6.254 1.00 62.41 H new ATOM 0 HA2 GLY A 23 4.156 11.868 -4.502 1.00 2.35 H new ATOM 0 HA3 GLY A 23 3.444 10.294 -4.208 1.00 2.35 H new ATOM 363 N LEU A 24 4.508 9.805 -6.974 1.00 33.23 N ATOM 364 CA LEU A 24 5.475 9.150 -7.848 1.00 33.44 C ATOM 365 C LEU A 24 5.747 9.994 -9.088 1.00 45.20 C ATOM 366 O LEU A 24 6.759 10.691 -9.167 1.00 62.30 O ATOM 367 CB LEU A 24 4.965 7.768 -8.260 1.00 33.54 C ATOM 368 CG LEU A 24 6.030 6.685 -8.437 1.00 34.53 C ATOM 369 CD1 LEU A 24 5.438 5.307 -8.182 1.00 15.14 C ATOM 370 CD2 LEU A 24 6.637 6.756 -9.830 1.00 51.41 C ATOM 0 H LEU A 24 3.555 9.822 -7.337 1.00 33.23 H new ATOM 0 HA LEU A 24 6.408 9.037 -7.296 1.00 33.44 H new ATOM 0 HB2 LEU A 24 4.251 7.428 -7.510 1.00 33.54 H new ATOM 0 HB3 LEU A 24 4.419 7.869 -9.198 1.00 33.54 H new ATOM 0 HG LEU A 24 6.821 6.859 -7.708 1.00 34.53 H new ATOM 0 HD11 LEU A 24 6.211 4.549 -8.313 1.00 15.14 H new ATOM 0 HD12 LEU A 24 5.052 5.260 -7.164 1.00 15.14 H new ATOM 0 HD13 LEU A 24 4.627 5.123 -8.887 1.00 15.14 H new ATOM 0 HD21 LEU A 24 7.393 5.978 -9.938 1.00 51.41 H new ATOM 0 HD22 LEU A 24 5.856 6.608 -10.575 1.00 51.41 H new ATOM 0 HD23 LEU A 24 7.098 7.733 -9.977 1.00 51.41 H new TER 382 LEU A 24