USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ -135:sc= 0.00559 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.865 K(o=-0.87,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.608 -2.777 -2.340 1.00 0.00 N ATOM 2 CA GLY A 1 59.540 -1.751 -1.910 1.00 0.00 C ATOM 3 C GLY A 1 58.864 -0.686 -1.070 1.00 0.00 C ATOM 4 O GLY A 1 58.036 -0.993 -0.211 1.00 0.00 O ATOM 0 H1 GLY A 1 59.036 -3.715 -2.201 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.734 -2.709 -1.780 1.00 0.00 H new ATOM 0 H3 GLY A 1 58.386 -2.644 -3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.344 -2.210 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 59.997 -1.287 -2.784 1.00 0.00 H new ATOM 10 N ARG A 2 59.218 0.571 -1.318 1.00 0.00 N ATOM 11 CA ARG A 2 58.635 1.682 -0.574 1.00 0.00 C ATOM 12 C ARG A 2 58.939 3.006 -1.269 1.00 0.00 C ATOM 13 O ARG A 2 58.124 3.928 -1.253 1.00 0.00 O ATOM 14 CB ARG A 2 59.194 1.706 0.850 1.00 0.00 C ATOM 15 CG ARG A 2 60.714 1.868 0.801 1.00 0.00 C ATOM 16 CD ARG A 2 61.299 1.639 2.197 1.00 0.00 C ATOM 17 NE ARG A 2 62.776 1.832 2.155 1.00 0.00 N ATOM 18 CZ ARG A 2 63.272 3.020 1.947 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.447 3.148 1.394 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.595 4.081 2.295 1.00 0.00 N ATOM 0 H ARG A 2 59.901 0.845 -2.024 1.00 0.00 H new ATOM 0 HA ARG A 2 57.554 1.546 -0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.749 2.526 1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.933 0.784 1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 2 61.143 1.157 0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.972 2.866 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.851 2.332 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.063 0.632 2.541 1.00 0.00 H new ATOM 0 HE ARG A 2 63.399 1.035 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.977 2.319 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 2 64.835 4.077 1.231 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.678 3.981 2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.983 5.010 2.132 1.00 0.00 H new ATOM 34 N ARG A 3 60.116 3.089 -1.879 1.00 0.00 N ATOM 35 CA ARG A 3 60.524 4.302 -2.582 1.00 0.00 C ATOM 36 C ARG A 3 60.305 5.536 -1.710 1.00 0.00 C ATOM 37 O ARG A 3 61.192 5.940 -0.958 1.00 0.00 O ATOM 38 CB ARG A 3 59.729 4.444 -3.882 1.00 0.00 C ATOM 39 CG ARG A 3 60.114 3.317 -4.843 1.00 0.00 C ATOM 40 CD ARG A 3 59.429 3.541 -6.193 1.00 0.00 C ATOM 41 NE ARG A 3 57.955 3.638 -5.992 1.00 0.00 N ATOM 42 CZ ARG A 3 57.162 3.735 -7.024 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.961 2.700 -7.793 1.00 0.00 N ATOM 44 NH2 ARG A 3 56.570 4.868 -7.287 1.00 0.00 N ATOM 0 H ARG A 3 60.803 2.335 -1.902 1.00 0.00 H new ATOM 0 HA ARG A 3 61.587 4.223 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.660 4.408 -3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.932 5.412 -4.340 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.196 3.289 -4.972 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.817 2.354 -4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.804 4.453 -6.656 1.00 0.00 H new ATOM 0 HD3 ARG A 3 59.661 2.720 -6.871 1.00 0.00 H new ATOM 0 HE ARG A 3 57.567 3.629 -5.049 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.424 1.815 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.341 2.777 -8.599 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.727 5.677 -6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 3 55.950 4.944 -8.093 1.00 0.00 H new ATOM 58 N LYS A 4 59.121 6.135 -1.821 1.00 0.00 N ATOM 59 CA LYS A 4 58.800 7.327 -1.042 1.00 0.00 C ATOM 60 C LYS A 4 58.466 6.957 0.400 1.00 0.00 C ATOM 61 O LYS A 4 57.599 7.572 1.018 1.00 0.00 O ATOM 62 CB LYS A 4 57.610 8.054 -1.670 1.00 0.00 C ATOM 63 CG LYS A 4 57.888 8.303 -3.154 1.00 0.00 C ATOM 64 CD LYS A 4 56.681 8.996 -3.790 1.00 0.00 C ATOM 65 CE LYS A 4 57.000 9.339 -5.247 1.00 0.00 C ATOM 66 NZ LYS A 4 55.752 9.779 -5.936 1.00 0.00 N ATOM 0 H LYS A 4 58.374 5.817 -2.438 1.00 0.00 H new ATOM 0 HA LYS A 4 59.671 7.982 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.704 7.459 -1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.437 9.001 -1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.778 8.921 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.088 7.359 -3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.807 8.346 -3.741 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.435 9.903 -3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.750 10.128 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.421 8.470 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.966 10.013 -6.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.050 9.013 -5.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.369 10.619 -5.457 1.00 0.00 H new ATOM 80 N ARG A 5 59.162 5.952 0.924 1.00 0.00 N ATOM 81 CA ARG A 5 58.937 5.502 2.296 1.00 0.00 C ATOM 82 C ARG A 5 57.478 5.099 2.503 1.00 0.00 C ATOM 83 O ARG A 5 57.147 3.912 2.507 1.00 0.00 O ATOM 84 CB ARG A 5 59.310 6.609 3.285 1.00 0.00 C ATOM 85 CG ARG A 5 60.761 7.038 3.053 1.00 0.00 C ATOM 86 CD ARG A 5 61.089 8.230 3.954 1.00 0.00 C ATOM 87 NE ARG A 5 62.455 8.734 3.636 1.00 0.00 N ATOM 88 CZ ARG A 5 62.960 9.724 4.320 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.283 9.554 5.572 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.141 10.884 3.751 1.00 0.00 N ATOM 0 H ARG A 5 59.884 5.435 0.422 1.00 0.00 H new ATOM 0 HA ARG A 5 59.569 4.632 2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.643 7.462 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.184 6.254 4.308 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.436 6.209 3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.909 7.307 2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.355 9.022 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.034 7.933 5.001 1.00 0.00 H new ATOM 0 HE ARG A 5 62.995 8.305 2.884 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.141 8.647 6.017 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.678 10.328 6.106 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.888 11.017 2.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.536 11.658 4.285 1.00 0.00 H new ATOM 104 N LYS A 6 56.611 6.092 2.675 1.00 0.00 N ATOM 105 CA LYS A 6 55.188 5.834 2.884 1.00 0.00 C ATOM 106 C LYS A 6 54.373 7.084 2.561 1.00 0.00 C ATOM 107 O LYS A 6 53.759 7.686 3.440 1.00 0.00 O ATOM 108 CB LYS A 6 54.948 5.409 4.338 1.00 0.00 C ATOM 109 CG LYS A 6 55.731 6.335 5.274 1.00 0.00 C ATOM 110 CD LYS A 6 55.305 6.088 6.727 1.00 0.00 C ATOM 111 CE LYS A 6 55.718 4.678 7.173 1.00 0.00 C ATOM 112 NZ LYS A 6 55.710 4.611 8.662 1.00 0.00 N ATOM 0 H LYS A 6 56.866 7.080 2.674 1.00 0.00 H new ATOM 0 HA LYS A 6 54.871 5.030 2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.884 5.454 4.571 1.00 0.00 H new ATOM 0 HB3 LYS A 6 55.263 4.376 4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.801 6.158 5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.551 7.376 5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.764 6.832 7.379 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.225 6.205 6.821 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.032 3.938 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.711 4.440 6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.989 3.657 8.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.381 5.308 9.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.754 4.821 9.014 1.00 0.00 H new ATOM 126 N TRP A 7 54.376 7.462 1.285 1.00 0.00 N ATOM 127 CA TRP A 7 53.638 8.639 0.829 1.00 0.00 C ATOM 128 C TRP A 7 53.311 8.497 -0.652 1.00 0.00 C ATOM 129 O TRP A 7 52.885 9.452 -1.304 1.00 0.00 O ATOM 130 CB TRP A 7 54.473 9.900 1.052 1.00 0.00 C ATOM 131 CG TRP A 7 53.684 11.100 0.637 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.959 11.880 -0.435 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.499 11.670 1.265 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.020 12.895 -0.508 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.096 12.812 0.516 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.735 11.312 2.406 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.975 13.575 0.883 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.604 12.077 2.779 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.226 13.207 2.019 1.00 0.00 C ATOM 0 H TRP A 7 54.881 6.971 0.548 1.00 0.00 H new ATOM 0 HA TRP A 7 52.712 8.720 1.399 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.754 9.982 2.102 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.398 9.843 0.478 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.779 11.734 -1.123 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.011 13.616 -1.230 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.018 10.451 2.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.689 14.437 0.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.028 11.796 3.648 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.363 13.789 2.309 1.00 0.00 H new ATOM 150 N LEU A 8 53.514 7.291 -1.173 1.00 0.00 N ATOM 151 CA LEU A 8 53.244 7.004 -2.582 1.00 0.00 C ATOM 152 C LEU A 8 51.735 6.810 -2.799 1.00 0.00 C ATOM 153 O LEU A 8 51.266 5.705 -3.073 1.00 0.00 O ATOM 154 CB LEU A 8 54.050 5.750 -3.054 1.00 0.00 C ATOM 155 CG LEU A 8 54.532 4.904 -1.858 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.336 4.322 -1.083 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.396 3.753 -2.383 1.00 0.00 C ATOM 0 H LEU A 8 53.865 6.494 -0.642 1.00 0.00 H new ATOM 0 HA LEU A 8 53.570 7.852 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.425 5.139 -3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.909 6.069 -3.645 1.00 0.00 H new ATOM 0 HG LEU A 8 55.107 5.540 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.700 3.729 -0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.714 5.135 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.746 3.689 -1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.743 3.147 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.806 3.134 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 8 56.255 4.158 -2.919 1.00 0.00 H new ATOM 169 N ARG A 9 50.983 7.900 -2.675 1.00 0.00 N ATOM 170 CA ARG A 9 49.537 7.853 -2.864 1.00 0.00 C ATOM 171 C ARG A 9 48.922 6.704 -2.075 1.00 0.00 C ATOM 172 O ARG A 9 47.872 6.179 -2.443 1.00 0.00 O ATOM 173 CB ARG A 9 49.203 7.686 -4.351 1.00 0.00 C ATOM 174 CG ARG A 9 49.837 8.821 -5.177 1.00 0.00 C ATOM 175 CD ARG A 9 49.035 10.122 -5.022 1.00 0.00 C ATOM 176 NE ARG A 9 49.466 11.093 -6.067 1.00 0.00 N ATOM 177 CZ ARG A 9 49.153 10.888 -7.318 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.919 11.041 -7.714 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.074 10.529 -8.171 1.00 0.00 N ATOM 0 H ARG A 9 51.350 8.824 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 9 49.120 8.792 -2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.568 6.722 -4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.122 7.688 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.865 8.982 -4.853 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.875 8.535 -6.228 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.968 9.919 -5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.193 10.544 -4.030 1.00 0.00 H new ATOM 0 HE ARG A 9 50.006 11.918 -5.805 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.200 11.320 -7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.673 10.881 -8.691 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.038 10.409 -7.860 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.829 10.369 -9.148 1.00 0.00 H new ATOM 193 N ARG A 10 49.575 6.323 -0.981 1.00 0.00 N ATOM 194 CA ARG A 10 49.069 5.239 -0.145 1.00 0.00 C ATOM 195 C ARG A 10 47.599 5.495 0.198 1.00 0.00 C ATOM 196 O ARG A 10 46.699 5.064 -0.524 1.00 0.00 O ATOM 197 CB ARG A 10 49.919 5.118 1.144 1.00 0.00 C ATOM 198 CG ARG A 10 50.491 6.493 1.529 1.00 0.00 C ATOM 199 CD ARG A 10 50.971 6.467 2.984 1.00 0.00 C ATOM 200 NE ARG A 10 49.819 6.175 3.881 1.00 0.00 N ATOM 201 CZ ARG A 10 49.989 6.151 5.176 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.575 5.126 5.869 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.575 7.151 5.775 1.00 0.00 N ATOM 0 H ARG A 10 50.446 6.743 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 10 49.142 4.299 -0.692 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.307 4.729 1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.731 4.408 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.319 6.751 0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.730 7.262 1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.745 5.709 3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.418 7.426 3.248 1.00 0.00 H new ATOM 0 HE ARG A 10 48.897 5.994 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.119 4.344 5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.708 5.107 6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.900 7.951 5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.708 7.133 6.786 1.00 0.00 H new ATOM 217 N ILE A 11 47.364 6.205 1.299 1.00 0.00 N ATOM 218 CA ILE A 11 46.002 6.523 1.728 1.00 0.00 C ATOM 219 C ILE A 11 45.497 7.764 0.994 1.00 0.00 C ATOM 220 O ILE A 11 44.295 8.022 0.943 1.00 0.00 O ATOM 221 CB ILE A 11 45.960 6.778 3.257 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.547 7.189 3.715 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.942 7.897 3.616 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.503 6.149 3.273 1.00 0.00 C ATOM 0 H ILE A 11 48.095 6.570 1.909 1.00 0.00 H new ATOM 0 HA ILE A 11 45.361 5.674 1.491 1.00 0.00 H new ATOM 0 HB ILE A 11 46.236 5.852 3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.527 7.292 4.800 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.294 8.164 3.298 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.912 8.076 4.691 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.950 7.603 3.325 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.663 8.809 3.088 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.514 6.461 3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.509 6.067 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.746 5.181 3.711 1.00 0.00 H new ATOM 236 N GLY A 12 46.423 8.530 0.420 1.00 0.00 N ATOM 237 CA GLY A 12 46.054 9.733 -0.305 1.00 0.00 C ATOM 238 C GLY A 12 45.023 9.460 -1.378 1.00 0.00 C ATOM 239 O GLY A 12 44.035 10.180 -1.495 1.00 0.00 O ATOM 0 H GLY A 12 47.424 8.337 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.661 10.471 0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.944 10.168 -0.761 1.00 0.00 H new ATOM 243 N LYS A 13 45.239 8.411 -2.162 1.00 0.00 N ATOM 244 CA LYS A 13 44.294 8.065 -3.219 1.00 0.00 C ATOM 245 C LYS A 13 42.875 8.012 -2.656 1.00 0.00 C ATOM 246 O LYS A 13 41.896 8.003 -3.403 1.00 0.00 O ATOM 247 CB LYS A 13 44.667 6.707 -3.832 1.00 0.00 C ATOM 248 CG LYS A 13 43.653 6.302 -4.942 1.00 0.00 C ATOM 249 CD LYS A 13 42.641 5.256 -4.419 1.00 0.00 C ATOM 250 CE LYS A 13 43.340 3.914 -4.102 1.00 0.00 C ATOM 251 NZ LYS A 13 42.407 2.793 -4.412 1.00 0.00 N ATOM 0 H LYS A 13 46.047 7.793 -2.089 1.00 0.00 H new ATOM 0 HA LYS A 13 44.337 8.828 -3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.672 6.757 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.684 5.944 -3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.119 7.186 -5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.190 5.895 -5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.152 5.636 -3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 13 41.861 5.096 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.253 3.817 -4.690 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.632 3.881 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.871 1.887 -4.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.548 2.886 -3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.150 2.824 -5.419 1.00 0.00 H new ATOM 265 N GLY A 14 42.779 7.979 -1.326 1.00 0.00 N ATOM 266 CA GLY A 14 41.494 7.931 -0.643 1.00 0.00 C ATOM 267 C GLY A 14 41.035 9.300 -0.177 1.00 0.00 C ATOM 268 O GLY A 14 39.835 9.577 -0.149 1.00 0.00 O ATOM 0 H GLY A 14 43.585 7.985 -0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.745 7.508 -1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.567 7.263 0.216 1.00 0.00 H new ATOM 272 N VAL A 15 41.990 10.164 0.203 1.00 0.00 N ATOM 273 CA VAL A 15 41.662 11.518 0.683 1.00 0.00 C ATOM 274 C VAL A 15 42.358 12.583 -0.162 1.00 0.00 C ATOM 275 O VAL A 15 41.757 13.602 -0.504 1.00 0.00 O ATOM 276 CB VAL A 15 42.087 11.698 2.155 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.239 10.786 3.044 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.567 11.337 2.321 1.00 0.00 C ATOM 0 H VAL A 15 42.988 9.953 0.188 1.00 0.00 H new ATOM 0 HA VAL A 15 40.582 11.637 0.598 1.00 0.00 H new ATOM 0 HB VAL A 15 41.938 12.738 2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.538 10.912 4.085 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.187 11.048 2.935 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.388 9.748 2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.859 11.467 3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.724 10.299 2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.173 11.988 1.691 1.00 0.00 H new ATOM 288 N LYS A 16 43.622 12.349 -0.494 1.00 0.00 N ATOM 289 CA LYS A 16 44.375 13.305 -1.300 1.00 0.00 C ATOM 290 C LYS A 16 43.657 13.571 -2.620 1.00 0.00 C ATOM 291 O LYS A 16 43.692 14.685 -3.143 1.00 0.00 O ATOM 292 CB LYS A 16 45.780 12.771 -1.580 1.00 0.00 C ATOM 293 CG LYS A 16 46.592 13.839 -2.318 1.00 0.00 C ATOM 294 CD LYS A 16 48.054 13.398 -2.410 1.00 0.00 C ATOM 295 CE LYS A 16 48.850 14.441 -3.197 1.00 0.00 C ATOM 296 NZ LYS A 16 50.215 13.914 -3.479 1.00 0.00 N ATOM 0 H LYS A 16 44.143 11.516 -0.222 1.00 0.00 H new ATOM 0 HA LYS A 16 44.451 14.238 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.273 12.505 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.723 11.863 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.185 13.994 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.521 14.792 -1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.474 13.282 -1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.122 12.427 -2.900 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.339 14.676 -4.131 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.917 15.368 -2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.757 14.622 -4.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.701 13.711 -2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.141 13.040 -4.038 1.00 0.00 H new ATOM 310 N ILE A 17 43.004 12.541 -3.153 1.00 0.00 N ATOM 311 CA ILE A 17 42.277 12.676 -4.411 1.00 0.00 C ATOM 312 C ILE A 17 41.143 13.690 -4.264 1.00 0.00 C ATOM 313 O ILE A 17 40.418 13.970 -5.217 1.00 0.00 O ATOM 314 CB ILE A 17 41.692 11.310 -4.845 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.016 11.432 -6.232 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.676 10.838 -3.795 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.913 10.052 -6.896 1.00 0.00 C ATOM 0 H ILE A 17 42.964 11.611 -2.737 1.00 0.00 H new ATOM 0 HA ILE A 17 42.975 13.026 -5.172 1.00 0.00 H new ATOM 0 HB ILE A 17 42.497 10.579 -4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.022 11.866 -6.123 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.591 12.107 -6.866 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.261 9.876 -4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.172 10.733 -2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.872 11.570 -3.712 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.436 10.152 -7.871 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.912 9.633 -7.022 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.319 9.389 -6.267 1.00 0.00 H new ATOM 329 N ILE A 18 41.001 14.240 -3.060 1.00 0.00 N ATOM 330 CA ILE A 18 39.956 15.224 -2.786 1.00 0.00 C ATOM 331 C ILE A 18 38.576 14.594 -2.955 1.00 0.00 C ATOM 332 O ILE A 18 37.995 14.630 -4.039 1.00 0.00 O ATOM 333 CB ILE A 18 40.068 16.448 -3.723 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.532 16.911 -3.784 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.190 17.590 -3.191 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.648 18.190 -4.623 1.00 0.00 C ATOM 0 H ILE A 18 41.595 14.022 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 18 40.089 15.559 -1.757 1.00 0.00 H new ATOM 0 HB ILE A 18 39.731 16.171 -4.722 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.906 17.093 -2.776 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.152 16.126 -4.217 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.272 18.451 -3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.152 17.261 -3.149 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.523 17.869 -2.191 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.690 18.508 -4.659 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.293 17.995 -5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.044 18.977 -4.172 1.00 0.00 H new ATOM 348 N GLY A 19 38.063 14.018 -1.874 1.00 0.00 N ATOM 349 CA GLY A 19 36.759 13.383 -1.904 1.00 0.00 C ATOM 350 C GLY A 19 36.244 13.092 -0.508 1.00 0.00 C ATOM 351 O GLY A 19 35.399 12.217 -0.316 1.00 0.00 O ATOM 0 H GLY A 19 38.532 13.980 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.052 14.028 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.820 12.454 -2.470 1.00 0.00 H new ATOM 355 N GLY A 20 36.759 13.829 0.471 1.00 0.00 N ATOM 356 CA GLY A 20 36.349 13.645 1.849 1.00 0.00 C ATOM 357 C GLY A 20 36.919 14.716 2.758 1.00 0.00 C ATOM 358 O GLY A 20 36.370 14.997 3.823 1.00 0.00 O ATOM 0 H GLY A 20 37.460 14.557 0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.261 13.660 1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 20 36.674 12.664 2.196 1.00 0.00 H new ATOM 362 N ALA A 21 38.026 15.319 2.333 1.00 0.00 N ATOM 363 CA ALA A 21 38.665 16.367 3.120 1.00 0.00 C ATOM 364 C ALA A 21 37.856 17.658 3.041 1.00 0.00 C ATOM 365 O ALA A 21 38.320 18.722 3.452 1.00 0.00 O ATOM 366 CB ALA A 21 40.077 16.610 2.609 1.00 0.00 C ATOM 0 H ALA A 21 38.496 15.101 1.454 1.00 0.00 H new ATOM 0 HA ALA A 21 38.710 16.045 4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.548 17.394 3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 40.658 15.692 2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.038 16.919 1.564 1.00 0.00 H new ATOM 372 N ALA A 22 36.642 17.553 2.510 1.00 0.00 N ATOM 373 CA ALA A 22 35.770 18.713 2.380 1.00 0.00 C ATOM 374 C ALA A 22 34.344 18.267 2.074 1.00 0.00 C ATOM 375 O ALA A 22 33.386 18.770 2.662 1.00 0.00 O ATOM 376 CB ALA A 22 36.279 19.621 1.271 1.00 0.00 C ATOM 0 H ALA A 22 36.242 16.681 2.165 1.00 0.00 H new ATOM 0 HA ALA A 22 35.772 19.263 3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.623 20.486 1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.289 19.955 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.291 19.073 0.329 1.00 0.00 H new ATOM 382 N LEU A 23 34.211 17.317 1.152 1.00 0.00 N ATOM 383 CA LEU A 23 32.897 16.801 0.774 1.00 0.00 C ATOM 384 C LEU A 23 32.409 15.783 1.803 1.00 0.00 C ATOM 385 O LEU A 23 32.078 14.648 1.460 1.00 0.00 O ATOM 386 CB LEU A 23 32.972 16.147 -0.611 1.00 0.00 C ATOM 387 CG LEU A 23 33.800 17.021 -1.560 1.00 0.00 C ATOM 388 CD1 LEU A 23 33.752 16.422 -2.968 1.00 0.00 C ATOM 389 CD2 LEU A 23 33.232 18.449 -1.590 1.00 0.00 C ATOM 0 H LEU A 23 34.993 16.890 0.655 1.00 0.00 H new ATOM 0 HA LEU A 23 32.192 17.631 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.421 15.157 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.968 16.010 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 23 34.831 17.057 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.340 17.040 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 23 34.163 15.413 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 23 32.719 16.386 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 23 33.826 19.063 -2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.199 18.422 -1.937 1.00 0.00 H new ATOM 0 HD23 LEU A 23 33.267 18.876 -0.588 1.00 0.00 H new ATOM 401 N ASP A 24 32.371 16.199 3.065 1.00 0.00 N ATOM 402 CA ASP A 24 31.923 15.320 4.141 1.00 0.00 C ATOM 403 C ASP A 24 31.569 16.135 5.380 1.00 0.00 C ATOM 404 O ASP A 24 30.895 15.645 6.286 1.00 0.00 O ATOM 405 CB ASP A 24 33.025 14.314 4.485 1.00 0.00 C ATOM 406 CG ASP A 24 32.533 13.378 5.591 1.00 0.00 C ATOM 407 OD1 ASP A 24 33.348 12.978 6.407 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.351 13.078 5.604 1.00 0.00 O ATOM 0 H ASP A 24 32.643 17.134 3.367 1.00 0.00 H new ATOM 0 HA ASP A 24 31.035 14.784 3.805 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.296 13.738 3.600 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.923 14.839 4.811 1.00 0.00 H new ATOM 413 N HIS A 25 32.027 17.384 5.410 1.00 0.00 N ATOM 414 CA HIS A 25 31.751 18.265 6.542 1.00 0.00 C ATOM 415 C HIS A 25 30.321 18.790 6.477 1.00 0.00 C ATOM 416 O HIS A 25 30.053 19.933 6.849 1.00 0.00 O ATOM 417 CB HIS A 25 32.730 19.441 6.536 1.00 0.00 C ATOM 418 CG HIS A 25 34.132 18.929 6.715 1.00 0.00 C ATOM 419 ND1 HIS A 25 35.000 19.464 7.653 1.00 0.00 N ATOM 420 CD2 HIS A 25 34.832 17.931 6.083 1.00 0.00 C ATOM 421 CE1 HIS A 25 36.163 18.793 7.560 1.00 0.00 C ATOM 422 NE2 HIS A 25 36.114 17.847 6.618 1.00 0.00 N ATOM 0 H HIS A 25 32.587 17.807 4.669 1.00 0.00 H new ATOM 0 HA HIS A 25 31.873 17.694 7.462 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.649 19.990 5.598 1.00 0.00 H new ATOM 0 HB3 HIS A 25 32.482 20.139 7.336 1.00 0.00 H new ATOM 0 HD2 HIS A 25 34.446 17.306 5.291 1.00 0.00 H new ATOM 0 HE1 HIS A 25 37.030 18.995 8.172 1.00 0.00 H new ATOM 0 HE2 HIS A 25 36.857 17.202 6.349 1.00 0.00 H new ATOM 430 N LEU A 26 29.407 17.950 6.002 1.00 0.00 N ATOM 431 CA LEU A 26 28.006 18.344 5.895 1.00 0.00 C ATOM 432 C LEU A 26 27.370 18.440 7.279 1.00 0.00 C ATOM 433 O LEU A 26 26.211 18.070 7.468 1.00 0.00 O ATOM 434 CB LEU A 26 27.239 17.327 5.040 1.00 0.00 C ATOM 435 CG LEU A 26 28.068 16.949 3.807 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.250 16.005 2.920 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.435 18.212 3.013 1.00 0.00 C ATOM 0 H LEU A 26 29.608 17.001 5.688 1.00 0.00 H new ATOM 0 HA LEU A 26 27.957 19.323 5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.020 16.436 5.629 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.282 17.748 4.730 1.00 0.00 H new ATOM 0 HG LEU A 26 28.984 16.453 4.127 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.835 15.733 2.041 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.998 15.105 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.334 16.504 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.024 17.934 2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.524 18.717 2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.018 18.882 3.645 1.00 0.00 H new TER 449 LEU A 26