USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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+ -146:sc= 0.0318 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= -1.78 (180deg=-2.96!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 144:sc= -0.0596 (180deg=-0.838) USER MOD Single : A 25 HIS : no HD1:sc= -0.402 X(o=-0.4,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.508 0.936 -4.361 1.00 0.00 N ATOM 2 CA GLY A 1 56.827 1.526 -4.501 1.00 0.00 C ATOM 3 C GLY A 1 57.231 2.310 -3.268 1.00 0.00 C ATOM 4 O GLY A 1 56.757 2.040 -2.165 1.00 0.00 O ATOM 0 H1 GLY A 1 55.482 0.023 -4.858 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.299 0.788 -3.353 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.797 1.574 -4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.558 0.739 -4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.840 2.184 -5.370 1.00 0.00 H new ATOM 10 N ARG A 2 58.112 3.287 -3.458 1.00 0.00 N ATOM 11 CA ARG A 2 58.578 4.110 -2.348 1.00 0.00 C ATOM 12 C ARG A 2 59.345 5.322 -2.874 1.00 0.00 C ATOM 13 O ARG A 2 60.462 5.601 -2.439 1.00 0.00 O ATOM 14 CB ARG A 2 59.478 3.276 -1.424 1.00 0.00 C ATOM 15 CG ARG A 2 59.615 3.963 -0.060 1.00 0.00 C ATOM 16 CD ARG A 2 60.516 3.121 0.845 1.00 0.00 C ATOM 17 NE ARG A 2 60.494 3.679 2.227 1.00 0.00 N ATOM 18 CZ ARG A 2 61.145 3.075 3.184 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.517 1.833 3.038 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.425 3.715 4.288 1.00 0.00 N ATOM 0 H ARG A 2 58.515 3.527 -4.364 1.00 0.00 H new ATOM 0 HA ARG A 2 57.715 4.462 -1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.057 2.279 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.461 3.151 -1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.036 4.961 -0.184 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.634 4.086 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.175 2.086 0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.535 3.117 0.459 1.00 0.00 H new ATOM 0 HE ARG A 2 59.971 4.532 2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.299 1.333 2.176 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.026 1.362 3.786 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.135 4.686 4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.934 3.243 5.036 1.00 0.00 H new ATOM 34 N ARG A 3 58.736 6.035 -3.818 1.00 0.00 N ATOM 35 CA ARG A 3 59.368 7.216 -4.403 1.00 0.00 C ATOM 36 C ARG A 3 59.238 8.414 -3.469 1.00 0.00 C ATOM 37 O ARG A 3 59.901 9.433 -3.658 1.00 0.00 O ATOM 38 CB ARG A 3 58.713 7.542 -5.747 1.00 0.00 C ATOM 39 CG ARG A 3 59.054 6.447 -6.761 1.00 0.00 C ATOM 40 CD ARG A 3 58.227 6.649 -8.033 1.00 0.00 C ATOM 41 NE ARG A 3 58.590 7.956 -8.665 1.00 0.00 N ATOM 42 CZ ARG A 3 57.888 9.034 -8.420 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.620 9.068 -8.728 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.455 10.073 -7.870 1.00 0.00 N ATOM 0 H ARG A 3 57.812 5.818 -4.193 1.00 0.00 H new ATOM 0 HA ARG A 3 60.426 7.002 -4.554 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.632 7.618 -5.628 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.063 8.509 -6.109 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.117 6.476 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.849 5.465 -6.334 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.410 5.832 -8.731 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.164 6.632 -7.794 1.00 0.00 H new ATOM 0 HE ARG A 3 59.392 8.008 -9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.178 8.256 -9.159 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.071 9.907 -8.538 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.446 10.046 -7.630 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.907 10.912 -7.680 1.00 0.00 H new ATOM 58 N LYS A 4 58.376 8.284 -2.460 1.00 0.00 N ATOM 59 CA LYS A 4 58.157 9.365 -1.492 1.00 0.00 C ATOM 60 C LYS A 4 57.887 8.793 -0.103 1.00 0.00 C ATOM 61 O LYS A 4 56.920 9.171 0.557 1.00 0.00 O ATOM 62 CB LYS A 4 56.968 10.223 -1.933 1.00 0.00 C ATOM 63 CG LYS A 4 57.118 10.581 -3.413 1.00 0.00 C ATOM 64 CD LYS A 4 56.055 11.611 -3.801 1.00 0.00 C ATOM 65 CE LYS A 4 56.065 11.806 -5.319 1.00 0.00 C ATOM 66 NZ LYS A 4 57.473 11.913 -5.798 1.00 0.00 N ATOM 0 H LYS A 4 57.819 7.446 -2.290 1.00 0.00 H new ATOM 0 HA LYS A 4 59.056 9.981 -1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.036 9.682 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.918 11.131 -1.332 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.114 10.982 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.013 9.686 -4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.071 11.275 -3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.252 12.559 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.566 10.969 -5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.510 12.706 -5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.486 12.341 -6.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.018 12.508 -5.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.898 10.965 -5.840 1.00 0.00 H new ATOM 80 N ARG A 5 58.753 7.885 0.335 1.00 0.00 N ATOM 81 CA ARG A 5 58.607 7.269 1.651 1.00 0.00 C ATOM 82 C ARG A 5 57.197 6.721 1.844 1.00 0.00 C ATOM 83 O ARG A 5 56.936 5.546 1.583 1.00 0.00 O ATOM 84 CB ARG A 5 58.912 8.298 2.742 1.00 0.00 C ATOM 85 CG ARG A 5 60.385 8.701 2.660 1.00 0.00 C ATOM 86 CD ARG A 5 60.713 9.673 3.795 1.00 0.00 C ATOM 87 NE ARG A 5 62.168 9.994 3.768 1.00 0.00 N ATOM 88 CZ ARG A 5 63.046 9.059 4.004 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.403 8.794 5.231 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.568 8.388 3.014 1.00 0.00 N ATOM 0 H ARG A 5 59.560 7.560 -0.198 1.00 0.00 H new ATOM 0 HA ARG A 5 59.312 6.441 1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.276 9.175 2.619 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.692 7.880 3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.019 7.817 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.592 9.167 1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.126 10.585 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.445 9.232 4.755 1.00 0.00 H new ATOM 0 HE ARG A 5 62.477 10.945 3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.995 9.318 6.005 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.090 8.063 5.416 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.289 8.595 2.055 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.255 7.657 3.199 1.00 0.00 H new ATOM 104 N LYS A 6 56.288 7.579 2.310 1.00 0.00 N ATOM 105 CA LYS A 6 54.898 7.177 2.546 1.00 0.00 C ATOM 106 C LYS A 6 53.945 8.301 2.153 1.00 0.00 C ATOM 107 O LYS A 6 53.346 8.949 3.010 1.00 0.00 O ATOM 108 CB LYS A 6 54.706 6.833 4.026 1.00 0.00 C ATOM 109 CG LYS A 6 55.445 5.529 4.348 1.00 0.00 C ATOM 110 CD LYS A 6 55.187 5.122 5.808 1.00 0.00 C ATOM 111 CE LYS A 6 55.979 6.018 6.771 1.00 0.00 C ATOM 112 NZ LYS A 6 56.033 5.371 8.112 1.00 0.00 N ATOM 0 H LYS A 6 56.487 8.555 2.531 1.00 0.00 H new ATOM 0 HA LYS A 6 54.678 6.301 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.085 7.642 4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.645 6.727 4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.111 4.737 3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.515 5.657 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.122 5.196 6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.472 4.080 5.956 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.988 6.178 6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.507 6.998 6.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.569 5.975 8.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.067 5.240 8.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.501 4.446 8.032 1.00 0.00 H new ATOM 126 N TRP A 7 53.810 8.523 0.847 1.00 0.00 N ATOM 127 CA TRP A 7 52.927 9.568 0.336 1.00 0.00 C ATOM 128 C TRP A 7 52.571 9.301 -1.126 1.00 0.00 C ATOM 129 O TRP A 7 51.995 10.156 -1.797 1.00 0.00 O ATOM 130 CB TRP A 7 53.608 10.937 0.450 1.00 0.00 C ATOM 131 CG TRP A 7 53.716 11.336 1.889 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.668 11.493 2.733 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.914 11.636 2.660 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.146 11.866 3.977 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.522 11.970 3.988 1.00 0.00 C ATOM 136 CE3 TRP A 7 56.297 11.651 2.344 1.00 0.00 C ATOM 137 CZ2 TRP A 7 55.469 12.308 4.971 1.00 0.00 C ATOM 138 CZ3 TRP A 7 57.253 11.991 3.330 1.00 0.00 C ATOM 139 CH2 TRP A 7 56.840 12.319 4.641 1.00 0.00 C ATOM 0 H TRP A 7 54.300 7.994 0.125 1.00 0.00 H new ATOM 0 HA TRP A 7 52.014 9.565 0.932 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.600 10.898 -0.001 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.037 11.684 -0.101 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.629 11.350 2.477 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.553 12.043 4.788 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.622 11.401 1.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 55.149 12.557 5.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 58.304 12.000 3.079 1.00 0.00 H new ATOM 0 HH2 TRP A 7 57.574 12.578 5.390 1.00 0.00 H new ATOM 150 N LEU A 8 52.918 8.112 -1.616 1.00 0.00 N ATOM 151 CA LEU A 8 52.623 7.762 -3.003 1.00 0.00 C ATOM 152 C LEU A 8 51.134 7.980 -3.274 1.00 0.00 C ATOM 153 O LEU A 8 50.747 8.904 -3.991 1.00 0.00 O ATOM 154 CB LEU A 8 53.009 6.286 -3.328 1.00 0.00 C ATOM 155 CG LEU A 8 54.142 5.756 -2.410 1.00 0.00 C ATOM 156 CD1 LEU A 8 55.276 6.811 -2.244 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.555 5.319 -1.031 1.00 0.00 C ATOM 0 H LEU A 8 53.396 7.386 -1.083 1.00 0.00 H new ATOM 0 HA LEU A 8 53.222 8.406 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.130 5.651 -3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.326 6.217 -4.369 1.00 0.00 H new ATOM 0 HG LEU A 8 54.590 4.881 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 8 56.055 6.409 -1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 8 55.701 7.044 -3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.867 7.719 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.359 4.949 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.077 6.173 -0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.819 4.529 -1.183 1.00 0.00 H new ATOM 169 N ARG A 9 50.310 7.121 -2.685 1.00 0.00 N ATOM 170 CA ARG A 9 48.868 7.214 -2.852 1.00 0.00 C ATOM 171 C ARG A 9 48.166 6.250 -1.899 1.00 0.00 C ATOM 172 O ARG A 9 46.998 5.915 -2.096 1.00 0.00 O ATOM 173 CB ARG A 9 48.473 6.915 -4.311 1.00 0.00 C ATOM 174 CG ARG A 9 49.312 5.754 -4.872 1.00 0.00 C ATOM 175 CD ARG A 9 49.092 4.481 -4.042 1.00 0.00 C ATOM 176 NE ARG A 9 49.494 3.294 -4.849 1.00 0.00 N ATOM 177 CZ ARG A 9 48.781 2.934 -5.881 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.256 2.067 -6.732 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.594 3.444 -6.063 1.00 0.00 N ATOM 0 H ARG A 9 50.618 6.353 -2.088 1.00 0.00 H new ATOM 0 HA ARG A 9 48.554 8.230 -2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.414 6.663 -4.362 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.619 7.805 -4.923 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.039 5.569 -5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.368 6.023 -4.863 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.677 4.526 -3.123 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.045 4.399 -3.750 1.00 0.00 H new ATOM 0 HE ARG A 9 50.327 2.763 -4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.185 1.670 -6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.698 1.786 -7.539 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.224 4.124 -5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.036 3.163 -6.869 1.00 0.00 H new ATOM 193 N ARG A 10 48.891 5.811 -0.865 1.00 0.00 N ATOM 194 CA ARG A 10 48.332 4.883 0.129 1.00 0.00 C ATOM 195 C ARG A 10 46.873 5.249 0.444 1.00 0.00 C ATOM 196 O ARG A 10 45.954 4.780 -0.226 1.00 0.00 O ATOM 197 CB ARG A 10 49.192 4.894 1.419 1.00 0.00 C ATOM 198 CG ARG A 10 49.853 6.267 1.610 1.00 0.00 C ATOM 199 CD ARG A 10 50.585 6.306 2.956 1.00 0.00 C ATOM 200 NE ARG A 10 49.604 6.108 4.072 1.00 0.00 N ATOM 201 CZ ARG A 10 49.539 4.966 4.713 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.611 4.462 5.261 1.00 0.00 N ATOM 203 NH2 ARG A 10 48.402 4.333 4.804 1.00 0.00 N ATOM 0 H ARG A 10 49.860 6.080 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 10 48.349 3.875 -0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.568 4.661 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.957 4.120 1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.554 6.460 0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.099 7.053 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.348 5.529 2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.097 7.261 3.075 1.00 0.00 H new ATOM 0 HE ARG A 10 48.980 6.870 4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.500 4.957 5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.559 3.574 5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.564 4.726 4.377 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.351 3.445 5.303 1.00 0.00 H new ATOM 217 N ILE A 11 46.670 6.105 1.446 1.00 0.00 N ATOM 218 CA ILE A 11 45.319 6.543 1.813 1.00 0.00 C ATOM 219 C ILE A 11 45.003 7.850 1.100 1.00 0.00 C ATOM 220 O ILE A 11 43.915 8.406 1.247 1.00 0.00 O ATOM 221 CB ILE A 11 45.173 6.738 3.348 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.425 7.409 3.932 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.987 5.375 4.023 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.607 8.822 3.350 1.00 0.00 C ATOM 0 H ILE A 11 47.415 6.507 2.015 1.00 0.00 H new ATOM 0 HA ILE A 11 44.617 5.766 1.508 1.00 0.00 H new ATOM 0 HB ILE A 11 44.307 7.374 3.532 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.341 7.466 5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 11 47.304 6.804 3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.885 5.513 5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.090 4.895 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.854 4.746 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.500 9.279 3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 11 46.715 8.758 2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.736 9.431 3.593 1.00 0.00 H new ATOM 236 N GLY A 12 45.961 8.325 0.311 1.00 0.00 N ATOM 237 CA GLY A 12 45.777 9.552 -0.436 1.00 0.00 C ATOM 238 C GLY A 12 44.691 9.395 -1.476 1.00 0.00 C ATOM 239 O GLY A 12 43.857 10.280 -1.659 1.00 0.00 O ATOM 0 H GLY A 12 46.867 7.877 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.518 10.362 0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.713 9.831 -0.921 1.00 0.00 H new ATOM 243 N LYS A 13 44.689 8.249 -2.148 1.00 0.00 N ATOM 244 CA LYS A 13 43.681 7.971 -3.164 1.00 0.00 C ATOM 245 C LYS A 13 42.292 8.314 -2.636 1.00 0.00 C ATOM 246 O LYS A 13 41.345 8.486 -3.402 1.00 0.00 O ATOM 247 CB LYS A 13 43.731 6.490 -3.544 1.00 0.00 C ATOM 248 CG LYS A 13 42.682 6.199 -4.619 1.00 0.00 C ATOM 249 CD LYS A 13 42.906 4.795 -5.193 1.00 0.00 C ATOM 250 CE LYS A 13 42.860 3.748 -4.069 1.00 0.00 C ATOM 251 NZ LYS A 13 42.581 2.407 -4.656 1.00 0.00 N ATOM 0 H LYS A 13 45.369 7.502 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 13 43.887 8.582 -4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.724 6.232 -3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.546 5.872 -2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.681 6.273 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.746 6.942 -5.414 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.142 4.573 -5.938 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.869 4.751 -5.701 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.808 3.732 -3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.088 4.009 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.549 1.696 -3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.666 2.428 -5.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.333 2.160 -5.331 1.00 0.00 H new ATOM 265 N GLY A 14 42.184 8.411 -1.310 1.00 0.00 N ATOM 266 CA GLY A 14 40.922 8.731 -0.660 1.00 0.00 C ATOM 267 C GLY A 14 40.799 10.209 -0.336 1.00 0.00 C ATOM 268 O GLY A 14 39.723 10.790 -0.483 1.00 0.00 O ATOM 0 H GLY A 14 42.963 8.271 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.097 8.433 -1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.832 8.151 0.259 1.00 0.00 H new ATOM 272 N VAL A 15 41.900 10.821 0.126 1.00 0.00 N ATOM 273 CA VAL A 15 41.891 12.251 0.490 1.00 0.00 C ATOM 274 C VAL A 15 42.726 13.089 -0.482 1.00 0.00 C ATOM 275 O VAL A 15 42.319 14.185 -0.866 1.00 0.00 O ATOM 276 CB VAL A 15 42.440 12.458 1.918 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.462 11.860 2.932 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.797 11.763 2.063 1.00 0.00 C ATOM 0 H VAL A 15 42.799 10.357 0.256 1.00 0.00 H new ATOM 0 HA VAL A 15 40.853 12.580 0.440 1.00 0.00 H new ATOM 0 HB VAL A 15 42.558 13.526 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.849 12.006 3.940 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.495 12.354 2.840 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.345 10.794 2.739 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.177 11.914 3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.681 10.696 1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.500 12.184 1.344 1.00 0.00 H new ATOM 288 N LYS A 16 43.893 12.583 -0.868 1.00 0.00 N ATOM 289 CA LYS A 16 44.764 13.317 -1.784 1.00 0.00 C ATOM 290 C LYS A 16 43.989 13.816 -3.002 1.00 0.00 C ATOM 291 O LYS A 16 43.899 15.023 -3.233 1.00 0.00 O ATOM 292 CB LYS A 16 45.925 12.430 -2.239 1.00 0.00 C ATOM 293 CG LYS A 16 46.831 13.217 -3.191 1.00 0.00 C ATOM 294 CD LYS A 16 48.138 12.450 -3.408 1.00 0.00 C ATOM 295 CE LYS A 16 49.042 13.239 -4.358 1.00 0.00 C ATOM 296 NZ LYS A 16 49.242 14.617 -3.825 1.00 0.00 N ATOM 0 H LYS A 16 44.256 11.679 -0.566 1.00 0.00 H new ATOM 0 HA LYS A 16 45.158 14.181 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.496 12.090 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.542 11.540 -2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.326 13.372 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.041 14.203 -2.777 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.643 12.294 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.929 11.464 -3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.003 12.736 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.594 13.283 -5.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.211 14.932 -4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.564 15.265 -4.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.091 14.617 -2.796 1.00 0.00 H new ATOM 310 N ILE A 17 43.434 12.890 -3.782 1.00 0.00 N ATOM 311 CA ILE A 17 42.678 13.272 -4.972 1.00 0.00 C ATOM 312 C ILE A 17 41.325 13.865 -4.590 1.00 0.00 C ATOM 313 O ILE A 17 40.429 13.978 -5.426 1.00 0.00 O ATOM 314 CB ILE A 17 42.445 12.062 -5.901 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.720 10.948 -5.130 1.00 0.00 C ATOM 316 CG2 ILE A 17 43.793 11.540 -6.413 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.509 9.732 -6.042 1.00 0.00 C ATOM 0 H ILE A 17 43.492 11.885 -3.615 1.00 0.00 H new ATOM 0 HA ILE A 17 43.270 14.020 -5.499 1.00 0.00 H new ATOM 0 HB ILE A 17 41.831 12.371 -6.747 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.303 10.660 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.759 11.312 -4.767 1.00 0.00 H new ATOM 0 HG21 ILE A 17 43.627 10.685 -7.069 1.00 0.00 H new ATOM 0 HG22 ILE A 17 44.302 12.329 -6.967 1.00 0.00 H new ATOM 0 HG23 ILE A 17 44.410 11.234 -5.568 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.995 8.947 -5.488 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.907 10.023 -6.903 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.475 9.361 -6.384 1.00 0.00 H new ATOM 329 N ILE A 18 41.181 14.240 -3.323 1.00 0.00 N ATOM 330 CA ILE A 18 39.931 14.820 -2.846 1.00 0.00 C ATOM 331 C ILE A 18 38.778 13.842 -3.053 1.00 0.00 C ATOM 332 O ILE A 18 38.351 13.600 -4.182 1.00 0.00 O ATOM 333 CB ILE A 18 39.612 16.134 -3.593 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.878 17.002 -3.650 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.499 16.893 -2.858 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.578 18.323 -4.370 1.00 0.00 C ATOM 0 H ILE A 18 41.908 14.154 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 18 40.049 15.031 -1.783 1.00 0.00 H new ATOM 0 HB ILE A 18 39.278 15.905 -4.605 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.237 17.202 -2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.672 16.467 -4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.278 17.819 -3.389 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.602 16.275 -2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.825 17.125 -1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.482 18.931 -4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.240 18.115 -5.385 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.798 18.862 -3.832 1.00 0.00 H new ATOM 348 N GLY A 19 38.280 13.281 -1.955 1.00 0.00 N ATOM 349 CA GLY A 19 37.182 12.332 -2.024 1.00 0.00 C ATOM 350 C GLY A 19 36.537 12.114 -0.670 1.00 0.00 C ATOM 351 O GLY A 19 35.649 12.865 -0.267 1.00 0.00 O ATOM 0 H GLY A 19 38.620 13.468 -1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.433 12.694 -2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.548 11.380 -2.409 1.00 0.00 H new ATOM 355 N GLY A 20 36.985 11.080 0.036 1.00 0.00 N ATOM 356 CA GLY A 20 36.439 10.775 1.345 1.00 0.00 C ATOM 357 C GLY A 20 36.787 11.839 2.368 1.00 0.00 C ATOM 358 O GLY A 20 37.146 12.961 2.012 1.00 0.00 O ATOM 0 H GLY A 20 37.720 10.446 -0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.355 10.682 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 20 36.820 9.811 1.681 1.00 0.00 H new ATOM 362 N ALA A 21 36.675 11.486 3.645 1.00 0.00 N ATOM 363 CA ALA A 21 36.977 12.429 4.715 1.00 0.00 C ATOM 364 C ALA A 21 36.158 13.705 4.543 1.00 0.00 C ATOM 365 O ALA A 21 36.385 14.701 5.229 1.00 0.00 O ATOM 366 CB ALA A 21 38.462 12.759 4.710 1.00 0.00 C ATOM 0 H ALA A 21 36.380 10.562 3.962 1.00 0.00 H new ATOM 0 HA ALA A 21 36.716 11.973 5.670 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.681 13.464 5.512 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.038 11.846 4.862 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.733 13.203 3.752 1.00 0.00 H new ATOM 372 N ALA A 22 35.205 13.662 3.618 1.00 0.00 N ATOM 373 CA ALA A 22 34.352 14.813 3.353 1.00 0.00 C ATOM 374 C ALA A 22 33.140 14.391 2.531 1.00 0.00 C ATOM 375 O ALA A 22 31.997 14.566 2.956 1.00 0.00 O ATOM 376 CB ALA A 22 35.141 15.878 2.606 1.00 0.00 C ATOM 0 H ALA A 22 35.005 12.845 3.041 1.00 0.00 H new ATOM 0 HA ALA A 22 34.007 15.223 4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.499 16.736 2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.992 16.192 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.499 15.470 1.661 1.00 0.00 H new ATOM 382 N LEU A 23 33.399 13.829 1.350 1.00 0.00 N ATOM 383 CA LEU A 23 32.328 13.371 0.462 1.00 0.00 C ATOM 384 C LEU A 23 32.037 11.891 0.698 1.00 0.00 C ATOM 385 O LEU A 23 32.136 11.076 -0.218 1.00 0.00 O ATOM 386 CB LEU A 23 32.736 13.591 -1.000 1.00 0.00 C ATOM 387 CG LEU A 23 33.360 14.981 -1.164 1.00 0.00 C ATOM 388 CD1 LEU A 23 33.693 15.211 -2.641 1.00 0.00 C ATOM 389 CD2 LEU A 23 32.374 16.059 -0.684 1.00 0.00 C ATOM 0 H LEU A 23 34.340 13.680 0.986 1.00 0.00 H new ATOM 0 HA LEU A 23 31.426 13.945 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.448 12.825 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.865 13.495 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 23 34.270 15.042 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.137 16.199 -2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 23 34.398 14.451 -2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 23 32.781 15.147 -3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.825 17.044 -0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 23 31.459 16.004 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.138 15.894 0.367 1.00 0.00 H new ATOM 401 N ASP A 24 31.677 11.553 1.932 1.00 0.00 N ATOM 402 CA ASP A 24 31.374 10.168 2.277 1.00 0.00 C ATOM 403 C ASP A 24 30.676 10.094 3.631 1.00 0.00 C ATOM 404 O ASP A 24 30.344 9.011 4.111 1.00 0.00 O ATOM 405 CB ASP A 24 32.662 9.346 2.319 1.00 0.00 C ATOM 406 CG ASP A 24 32.330 7.893 2.662 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.063 7.134 1.745 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.348 7.564 3.836 1.00 0.00 O ATOM 0 H ASP A 24 31.588 12.213 2.705 1.00 0.00 H new ATOM 0 HA ASP A 24 30.709 9.761 1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.169 9.396 1.356 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.345 9.759 3.061 1.00 0.00 H new ATOM 413 N HIS A 25 30.457 11.254 4.242 1.00 0.00 N ATOM 414 CA HIS A 25 29.796 11.309 5.542 1.00 0.00 C ATOM 415 C HIS A 25 28.458 10.578 5.495 1.00 0.00 C ATOM 416 O HIS A 25 27.722 10.672 4.512 1.00 0.00 O ATOM 417 CB HIS A 25 29.573 12.766 5.953 1.00 0.00 C ATOM 418 CG HIS A 25 28.653 13.432 4.966 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.341 13.749 5.279 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.841 13.844 3.670 1.00 0.00 C ATOM 421 CE1 HIS A 25 26.793 14.326 4.194 1.00 0.00 C ATOM 422 NE2 HIS A 25 27.664 14.408 3.185 1.00 0.00 N ATOM 0 H HIS A 25 30.725 12.162 3.862 1.00 0.00 H new ATOM 0 HA HIS A 25 30.437 10.820 6.276 1.00 0.00 H new ATOM 0 HB2 HIS A 25 29.143 12.811 6.954 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.526 13.294 5.991 1.00 0.00 H new ATOM 0 HD2 HIS A 25 29.761 13.746 3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 25 25.774 14.680 4.145 1.00 0.00 H new ATOM 0 HE2 HIS A 25 27.502 14.800 2.257 1.00 0.00 H new ATOM 430 N LEU A 26 28.150 9.849 6.564 1.00 0.00 N ATOM 431 CA LEU A 26 26.895 9.103 6.636 1.00 0.00 C ATOM 432 C LEU A 26 25.738 10.052 6.951 1.00 0.00 C ATOM 433 O LEU A 26 24.576 9.734 6.697 1.00 0.00 O ATOM 434 CB LEU A 26 26.993 8.019 7.721 1.00 0.00 C ATOM 435 CG LEU A 26 27.828 6.835 7.213 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.207 7.322 6.743 1.00 0.00 C ATOM 437 CD2 LEU A 26 27.997 5.819 8.348 1.00 0.00 C ATOM 0 H LEU A 26 28.746 9.758 7.387 1.00 0.00 H new ATOM 0 HA LEU A 26 26.710 8.628 5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.447 8.434 8.621 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.995 7.678 7.996 1.00 0.00 H new ATOM 0 HG LEU A 26 27.318 6.367 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.790 6.473 6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.082 8.043 5.935 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.729 7.795 7.575 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.589 4.975 7.995 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.505 6.293 9.188 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.017 5.466 8.669 1.00 0.00 H new TER 449 LEU A 26