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+ 169:sc= -0.0505 (180deg=-0.18) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc=-0.00536 (180deg=-0.26) 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+ -173:sc= 0.547 (180deg=0.524) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 61.270 1.378 3.130 1.00 0.00 N ATOM 2 CA GLY A 1 61.997 2.035 2.058 1.00 0.00 C ATOM 3 C GLY A 1 61.200 2.063 0.769 1.00 0.00 C ATOM 4 O GLY A 1 61.767 2.148 -0.319 1.00 0.00 O ATOM 0 H1 GLY A 1 61.910 1.213 3.933 1.00 0.00 H new ATOM 0 H2 GLY A 1 60.480 1.982 3.435 1.00 0.00 H new ATOM 0 H3 GLY A 1 60.898 0.468 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 1 62.241 3.055 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.942 1.518 1.890 1.00 0.00 H new ATOM 10 N ARG A 2 59.879 1.990 0.894 1.00 0.00 N ATOM 11 CA ARG A 2 59.009 2.007 -0.278 1.00 0.00 C ATOM 12 C ARG A 2 59.059 3.370 -0.963 1.00 0.00 C ATOM 13 O ARG A 2 58.224 4.237 -0.703 1.00 0.00 O ATOM 14 CB ARG A 2 57.570 1.694 0.136 1.00 0.00 C ATOM 15 CG ARG A 2 57.532 0.360 0.886 1.00 0.00 C ATOM 16 CD ARG A 2 56.085 0.015 1.241 1.00 0.00 C ATOM 17 NE ARG A 2 56.042 -1.313 1.916 1.00 0.00 N ATOM 18 CZ ARG A 2 56.474 -2.376 1.293 1.00 0.00 C ATOM 19 NH1 ARG A 2 57.353 -3.154 1.863 1.00 0.00 N ATOM 20 NH2 ARG A 2 56.026 -2.661 0.101 1.00 0.00 N ATOM 0 H ARG A 2 59.390 1.919 1.786 1.00 0.00 H new ATOM 0 HA ARG A 2 59.359 1.248 -0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 2 57.182 2.491 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.929 1.646 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.964 -0.428 0.270 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.135 0.423 1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 2 55.667 0.781 1.895 1.00 0.00 H new ATOM 0 HD3 ARG A 2 55.473 -0.003 0.339 1.00 0.00 H new ATOM 0 HE ARG A 2 55.675 -1.391 2.865 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.702 -2.932 2.795 1.00 0.00 H new ATOM 0 HH12 ARG A 2 57.691 -3.984 1.376 1.00 0.00 H new ATOM 0 HH21 ARG A 2 55.338 -2.053 -0.344 1.00 0.00 H new ATOM 0 HH22 ARG A 2 56.364 -3.491 -0.386 1.00 0.00 H new ATOM 34 N ARG A 3 60.042 3.550 -1.838 1.00 0.00 N ATOM 35 CA ARG A 3 60.193 4.811 -2.557 1.00 0.00 C ATOM 36 C ARG A 3 60.160 5.993 -1.584 1.00 0.00 C ATOM 37 O ARG A 3 61.062 6.150 -0.761 1.00 0.00 O ATOM 38 CB ARG A 3 59.079 4.953 -3.598 1.00 0.00 C ATOM 39 CG ARG A 3 59.148 3.783 -4.581 1.00 0.00 C ATOM 40 CD ARG A 3 58.007 3.897 -5.593 1.00 0.00 C ATOM 41 NE ARG A 3 58.074 5.224 -6.270 1.00 0.00 N ATOM 42 CZ ARG A 3 58.977 5.446 -7.188 1.00 0.00 C ATOM 43 NH1 ARG A 3 59.028 6.603 -7.786 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.828 4.509 -7.506 1.00 0.00 N ATOM 0 H ARG A 3 60.742 2.844 -2.066 1.00 0.00 H new ATOM 0 HA ARG A 3 61.158 4.810 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.107 4.971 -3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.184 5.897 -4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.108 3.785 -5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.078 2.838 -4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.079 3.097 -6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.047 3.782 -5.090 1.00 0.00 H new ATOM 0 HE ARG A 3 57.414 5.959 -6.016 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.363 7.335 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.733 6.776 -8.503 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.788 3.604 -7.038 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.533 4.682 -8.223 1.00 0.00 H new ATOM 58 N LYS A 4 59.119 6.819 -1.681 1.00 0.00 N ATOM 59 CA LYS A 4 58.986 7.978 -0.802 1.00 0.00 C ATOM 60 C LYS A 4 58.426 7.559 0.554 1.00 0.00 C ATOM 61 O LYS A 4 57.642 8.286 1.162 1.00 0.00 O ATOM 62 CB LYS A 4 58.058 9.015 -1.442 1.00 0.00 C ATOM 63 CG LYS A 4 58.452 9.217 -2.908 1.00 0.00 C ATOM 64 CD LYS A 4 57.717 10.436 -3.472 1.00 0.00 C ATOM 65 CE LYS A 4 57.903 10.487 -4.991 1.00 0.00 C ATOM 66 NZ LYS A 4 59.352 10.625 -5.310 1.00 0.00 N ATOM 0 H LYS A 4 58.361 6.708 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 4 59.973 8.416 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.022 8.682 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.124 9.960 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.530 9.359 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.203 8.328 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.656 10.380 -3.227 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.102 11.349 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.504 9.581 -5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.346 11.326 -5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.462 10.929 -6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.780 11.333 -4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.826 9.709 -5.174 1.00 0.00 H new ATOM 80 N ARG A 5 58.835 6.380 1.017 1.00 0.00 N ATOM 81 CA ARG A 5 58.368 5.868 2.302 1.00 0.00 C ATOM 82 C ARG A 5 56.843 5.855 2.349 1.00 0.00 C ATOM 83 O ARG A 5 56.213 4.834 2.070 1.00 0.00 O ATOM 84 CB ARG A 5 58.909 6.733 3.442 1.00 0.00 C ATOM 85 CG ARG A 5 60.424 6.545 3.553 1.00 0.00 C ATOM 86 CD ARG A 5 60.958 7.380 4.717 1.00 0.00 C ATOM 87 NE ARG A 5 60.809 8.829 4.399 1.00 0.00 N ATOM 88 CZ ARG A 5 61.366 9.725 5.166 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.163 10.621 4.650 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.126 9.729 6.448 1.00 0.00 N ATOM 0 H ARG A 5 59.484 5.765 0.525 1.00 0.00 H new ATOM 0 HA ARG A 5 58.734 4.848 2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.675 7.782 3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.428 6.458 4.381 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.660 5.492 3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.908 6.846 2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.414 7.139 5.631 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.006 7.142 4.898 1.00 0.00 H new ATOM 0 HE ARG A 5 60.272 9.119 3.582 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.350 10.620 3.647 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.599 11.322 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 5 60.502 9.031 6.852 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.562 10.430 7.046 1.00 0.00 H new ATOM 104 N LYS A 6 56.256 6.996 2.705 1.00 0.00 N ATOM 105 CA LYS A 6 54.798 7.122 2.790 1.00 0.00 C ATOM 106 C LYS A 6 54.359 8.503 2.317 1.00 0.00 C ATOM 107 O LYS A 6 54.133 9.404 3.125 1.00 0.00 O ATOM 108 CB LYS A 6 54.337 6.909 4.234 1.00 0.00 C ATOM 109 CG LYS A 6 54.914 5.597 4.769 1.00 0.00 C ATOM 110 CD LYS A 6 54.330 5.309 6.154 1.00 0.00 C ATOM 111 CE LYS A 6 54.738 3.903 6.598 1.00 0.00 C ATOM 112 NZ LYS A 6 54.099 3.592 7.909 1.00 0.00 N ATOM 0 H LYS A 6 56.766 7.848 2.940 1.00 0.00 H new ATOM 0 HA LYS A 6 54.347 6.364 2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.663 7.742 4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.248 6.884 4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.680 4.780 4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.000 5.662 4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.688 6.047 6.872 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.244 5.392 6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.434 3.171 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.823 3.838 6.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 54.376 2.636 8.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.410 4.284 8.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.065 3.638 7.811 1.00 0.00 H new ATOM 126 N TRP A 7 54.240 8.664 1.001 1.00 0.00 N ATOM 127 CA TRP A 7 53.827 9.942 0.427 1.00 0.00 C ATOM 128 C TRP A 7 53.360 9.755 -1.013 1.00 0.00 C ATOM 129 O TRP A 7 52.949 10.711 -1.670 1.00 0.00 O ATOM 130 CB TRP A 7 54.992 10.933 0.466 1.00 0.00 C ATOM 131 CG TRP A 7 54.513 12.282 0.033 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.577 12.762 -1.231 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.900 13.331 0.839 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.041 14.038 -1.258 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.609 14.438 -0.010 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.567 13.433 2.213 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.010 15.608 0.488 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.963 14.609 2.719 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.685 15.694 1.856 1.00 0.00 C ATOM 0 H TRP A 7 54.422 7.931 0.316 1.00 0.00 H new ATOM 0 HA TRP A 7 52.999 10.335 1.017 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.404 10.988 1.474 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.795 10.593 -0.188 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.981 12.234 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.974 14.613 -2.098 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.775 12.608 2.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.800 16.435 -0.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 52.714 14.678 3.768 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.223 16.589 2.246 1.00 0.00 H new ATOM 150 N LEU A 8 53.416 8.518 -1.494 1.00 0.00 N ATOM 151 CA LEU A 8 52.986 8.223 -2.858 1.00 0.00 C ATOM 152 C LEU A 8 51.496 8.544 -3.007 1.00 0.00 C ATOM 153 O LEU A 8 51.127 9.671 -3.336 1.00 0.00 O ATOM 154 CB LEU A 8 53.265 6.734 -3.206 1.00 0.00 C ATOM 155 CG LEU A 8 53.243 5.857 -1.921 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.783 4.431 -2.264 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.652 5.794 -1.292 1.00 0.00 C ATOM 0 H LEU A 8 53.751 7.711 -0.968 1.00 0.00 H new ATOM 0 HA LEU A 8 53.552 8.843 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.516 6.374 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.234 6.645 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 8 52.548 6.305 -1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.771 3.825 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.781 4.465 -2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.471 3.991 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.622 5.177 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.351 5.360 -2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.979 6.800 -1.030 1.00 0.00 H new ATOM 169 N ARG A 9 50.648 7.552 -2.755 1.00 0.00 N ATOM 170 CA ARG A 9 49.205 7.750 -2.858 1.00 0.00 C ATOM 171 C ARG A 9 48.459 6.592 -2.204 1.00 0.00 C ATOM 172 O ARG A 9 47.298 6.332 -2.520 1.00 0.00 O ATOM 173 CB ARG A 9 48.785 7.895 -4.333 1.00 0.00 C ATOM 174 CG ARG A 9 49.559 6.901 -5.212 1.00 0.00 C ATOM 175 CD ARG A 9 49.289 5.459 -4.763 1.00 0.00 C ATOM 176 NE ARG A 9 49.626 4.526 -5.874 1.00 0.00 N ATOM 177 CZ ARG A 9 48.836 4.431 -6.910 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.706 5.083 -6.931 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.177 3.683 -7.924 1.00 0.00 N ATOM 0 H ARG A 9 50.930 6.611 -2.480 1.00 0.00 H new ATOM 0 HA ARG A 9 48.945 8.669 -2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.714 7.719 -4.431 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.973 8.913 -4.673 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.265 7.024 -6.254 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.627 7.112 -5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.885 5.223 -3.881 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.242 5.344 -4.481 1.00 0.00 H new ATOM 0 HE ARG A 9 50.474 3.961 -5.826 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.439 5.667 -6.138 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.089 5.009 -7.740 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.060 3.173 -7.907 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.560 3.609 -8.733 1.00 0.00 H new ATOM 193 N ARG A 10 49.130 5.904 -1.283 1.00 0.00 N ATOM 194 CA ARG A 10 48.516 4.779 -0.580 1.00 0.00 C ATOM 195 C ARG A 10 47.102 5.154 -0.124 1.00 0.00 C ATOM 196 O ARG A 10 46.133 4.966 -0.860 1.00 0.00 O ATOM 197 CB ARG A 10 49.390 4.375 0.632 1.00 0.00 C ATOM 198 CG ARG A 10 50.127 5.610 1.181 1.00 0.00 C ATOM 199 CD ARG A 10 50.653 5.317 2.590 1.00 0.00 C ATOM 200 NE ARG A 10 49.506 5.192 3.532 1.00 0.00 N ATOM 201 CZ ARG A 10 49.722 5.089 4.815 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.718 5.096 5.649 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.942 4.977 5.265 1.00 0.00 N ATOM 0 H ARG A 10 50.092 6.103 -1.007 1.00 0.00 H new ATOM 0 HA ARG A 10 48.446 3.928 -1.257 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.766 3.937 1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.110 3.613 0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.954 5.874 0.522 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.453 6.466 1.205 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.237 4.397 2.588 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.319 6.117 2.915 1.00 0.00 H new ATOM 0 HE ARG A 10 48.551 5.187 3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.764 5.182 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.887 5.015 6.652 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.727 4.970 4.614 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.110 4.897 6.268 1.00 0.00 H new ATOM 217 N ILE A 11 46.995 5.697 1.084 1.00 0.00 N ATOM 218 CA ILE A 11 45.700 6.108 1.615 1.00 0.00 C ATOM 219 C ILE A 11 45.270 7.412 0.955 1.00 0.00 C ATOM 220 O ILE A 11 44.090 7.764 0.956 1.00 0.00 O ATOM 221 CB ILE A 11 45.774 6.306 3.148 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.426 6.799 3.710 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.852 7.342 3.473 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.287 5.842 3.319 1.00 0.00 C ATOM 0 H ILE A 11 47.783 5.862 1.710 1.00 0.00 H new ATOM 0 HA ILE A 11 44.972 5.326 1.400 1.00 0.00 H new ATOM 0 HB ILE A 11 46.015 5.346 3.605 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.486 6.875 4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.213 7.799 3.331 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.907 7.484 4.552 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.816 6.992 3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.602 8.289 2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.346 6.211 3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.215 5.787 2.233 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.492 4.849 3.720 1.00 0.00 H new ATOM 236 N GLY A 12 46.236 8.117 0.374 1.00 0.00 N ATOM 237 CA GLY A 12 45.944 9.366 -0.300 1.00 0.00 C ATOM 238 C GLY A 12 44.934 9.162 -1.404 1.00 0.00 C ATOM 239 O GLY A 12 44.005 9.949 -1.568 1.00 0.00 O ATOM 0 H GLY A 12 47.218 7.843 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.561 10.090 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.862 9.783 -0.714 1.00 0.00 H new ATOM 243 N LYS A 13 45.108 8.081 -2.153 1.00 0.00 N ATOM 244 CA LYS A 13 44.192 7.753 -3.240 1.00 0.00 C ATOM 245 C LYS A 13 42.744 7.894 -2.772 1.00 0.00 C ATOM 246 O LYS A 13 41.821 7.987 -3.581 1.00 0.00 O ATOM 247 CB LYS A 13 44.443 6.317 -3.701 1.00 0.00 C ATOM 248 CG LYS A 13 43.466 5.958 -4.824 1.00 0.00 C ATOM 249 CD LYS A 13 43.898 4.643 -5.484 1.00 0.00 C ATOM 250 CE LYS A 13 44.012 3.532 -4.430 1.00 0.00 C ATOM 251 NZ LYS A 13 43.961 2.204 -5.105 1.00 0.00 N ATOM 0 H LYS A 13 45.873 7.417 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 13 44.364 8.440 -4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.470 6.211 -4.051 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.319 5.629 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.457 5.861 -4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.440 6.757 -5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.175 4.357 -6.248 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.856 4.777 -5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.945 3.635 -3.876 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.201 3.616 -3.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.038 1.450 -4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.060 2.108 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.750 2.126 -5.778 1.00 0.00 H new ATOM 265 N GLY A 14 42.561 7.905 -1.450 1.00 0.00 N ATOM 266 CA GLY A 14 41.238 8.033 -0.854 1.00 0.00 C ATOM 267 C GLY A 14 40.926 9.462 -0.453 1.00 0.00 C ATOM 268 O GLY A 14 39.803 9.931 -0.641 1.00 0.00 O ATOM 0 H GLY A 14 43.319 7.826 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.487 7.684 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.173 7.389 0.023 1.00 0.00 H new ATOM 272 N VAL A 15 41.921 10.162 0.111 1.00 0.00 N ATOM 273 CA VAL A 15 41.733 11.557 0.549 1.00 0.00 C ATOM 274 C VAL A 15 42.499 12.527 -0.351 1.00 0.00 C ATOM 275 O VAL A 15 41.970 13.569 -0.740 1.00 0.00 O ATOM 276 CB VAL A 15 42.206 11.749 2.009 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.242 11.030 2.954 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.613 11.169 2.191 1.00 0.00 C ATOM 0 H VAL A 15 42.857 9.791 0.275 1.00 0.00 H new ATOM 0 HA VAL A 15 40.666 11.771 0.483 1.00 0.00 H new ATOM 0 HB VAL A 15 42.226 12.815 2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.574 11.164 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.241 11.446 2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.223 9.967 2.715 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.934 11.311 3.223 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.601 10.104 1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.306 11.679 1.522 1.00 0.00 H new ATOM 288 N LYS A 16 43.741 12.188 -0.676 1.00 0.00 N ATOM 289 CA LYS A 16 44.558 13.047 -1.525 1.00 0.00 C ATOM 290 C LYS A 16 43.808 13.414 -2.803 1.00 0.00 C ATOM 291 O LYS A 16 43.861 14.560 -3.250 1.00 0.00 O ATOM 292 CB LYS A 16 45.874 12.347 -1.874 1.00 0.00 C ATOM 293 CG LYS A 16 46.782 13.305 -2.662 1.00 0.00 C ATOM 294 CD LYS A 16 48.145 12.640 -2.952 1.00 0.00 C ATOM 295 CE LYS A 16 49.083 12.765 -1.742 1.00 0.00 C ATOM 296 NZ LYS A 16 50.442 12.282 -2.120 1.00 0.00 N ATOM 0 H LYS A 16 44.202 11.332 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 16 44.776 13.963 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.376 12.023 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.675 11.452 -2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.300 13.584 -3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.932 14.223 -2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.997 11.588 -3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.604 13.107 -3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.132 13.802 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.697 12.182 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.048 12.253 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.370 11.328 -2.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.857 12.928 -2.822 1.00 0.00 H new ATOM 310 N ILE A 17 43.114 12.435 -3.393 1.00 0.00 N ATOM 311 CA ILE A 17 42.357 12.675 -4.630 1.00 0.00 C ATOM 312 C ILE A 17 41.658 14.041 -4.595 1.00 0.00 C ATOM 313 O ILE A 17 41.611 14.746 -5.602 1.00 0.00 O ATOM 314 CB ILE A 17 41.292 11.568 -4.853 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.621 11.240 -3.507 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.963 10.308 -5.409 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.424 10.293 -3.710 1.00 0.00 C ATOM 0 H ILE A 17 43.059 11.479 -3.041 1.00 0.00 H new ATOM 0 HA ILE A 17 43.072 12.660 -5.452 1.00 0.00 H new ATOM 0 HB ILE A 17 40.544 11.918 -5.565 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.346 10.778 -2.837 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.286 12.160 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.212 9.534 -5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.445 10.541 -6.359 1.00 0.00 H new ATOM 0 HG23 ILE A 17 42.711 9.951 -4.701 1.00 0.00 H new ATOM 0 HD11 ILE A 17 38.965 10.075 -2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 17 38.691 10.768 -4.362 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.768 9.365 -4.167 1.00 0.00 H new ATOM 329 N ILE A 18 41.125 14.408 -3.433 1.00 0.00 N ATOM 330 CA ILE A 18 40.444 15.692 -3.291 1.00 0.00 C ATOM 331 C ILE A 18 40.102 15.965 -1.828 1.00 0.00 C ATOM 332 O ILE A 18 40.348 17.058 -1.319 1.00 0.00 O ATOM 333 CB ILE A 18 39.147 15.732 -4.131 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.585 17.161 -4.122 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.108 14.757 -3.553 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.367 17.247 -5.047 1.00 0.00 C ATOM 0 H ILE A 18 41.150 13.842 -2.585 1.00 0.00 H new ATOM 0 HA ILE A 18 41.125 16.462 -3.653 1.00 0.00 H new ATOM 0 HB ILE A 18 39.371 15.433 -5.155 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.303 17.444 -3.108 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.351 17.865 -4.448 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.199 14.795 -4.154 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.511 13.744 -3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.876 15.039 -2.526 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.973 18.263 -5.036 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.662 16.983 -6.063 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.598 16.556 -4.701 1.00 0.00 H new ATOM 348 N GLY A 19 39.533 14.965 -1.156 1.00 0.00 N ATOM 349 CA GLY A 19 39.162 15.106 0.245 1.00 0.00 C ATOM 350 C GLY A 19 38.040 14.161 0.631 1.00 0.00 C ATOM 351 O GLY A 19 37.156 14.517 1.410 1.00 0.00 O ATOM 0 H GLY A 19 39.321 14.053 -1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 19 40.032 14.912 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.853 16.134 0.437 1.00 0.00 H new ATOM 355 N GLY A 20 38.077 12.950 0.081 1.00 0.00 N ATOM 356 CA GLY A 20 37.059 11.954 0.373 1.00 0.00 C ATOM 357 C GLY A 20 35.792 12.179 -0.432 1.00 0.00 C ATOM 358 O GLY A 20 35.850 12.507 -1.617 1.00 0.00 O ATOM 0 H GLY A 20 38.800 12.639 -0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.453 10.960 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 36.822 11.980 1.437 1.00 0.00 H new ATOM 362 N ALA A 21 34.638 11.987 0.212 1.00 0.00 N ATOM 363 CA ALA A 21 33.349 12.158 -0.463 1.00 0.00 C ATOM 364 C ALA A 21 32.898 13.616 -0.428 1.00 0.00 C ATOM 365 O ALA A 21 32.287 14.057 0.540 1.00 0.00 O ATOM 366 CB ALA A 21 32.301 11.280 0.202 1.00 0.00 C ATOM 0 H ALA A 21 34.569 11.715 1.193 1.00 0.00 H new ATOM 0 HA ALA A 21 33.468 11.863 -1.506 1.00 0.00 H new ATOM 0 HB1 ALA A 21 31.344 11.410 -0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.607 10.236 0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 21 32.200 11.564 1.250 1.00 0.00 H new ATOM 372 N ALA A 22 33.204 14.376 -1.480 1.00 0.00 N ATOM 373 CA ALA A 22 32.824 15.786 -1.498 1.00 0.00 C ATOM 374 C ALA A 22 33.450 16.449 -0.288 1.00 0.00 C ATOM 375 O ALA A 22 32.754 16.910 0.616 1.00 0.00 O ATOM 376 CB ALA A 22 31.305 15.929 -1.466 1.00 0.00 C ATOM 0 H ALA A 22 33.700 14.050 -2.309 1.00 0.00 H new ATOM 0 HA ALA A 22 33.178 16.263 -2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.039 16.986 -1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 22 30.875 15.435 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 22 30.915 15.469 -0.558 1.00 0.00 H new ATOM 382 N LEU A 23 34.783 16.434 -0.257 1.00 0.00 N ATOM 383 CA LEU A 23 35.514 16.979 0.873 1.00 0.00 C ATOM 384 C LEU A 23 35.029 16.266 2.129 1.00 0.00 C ATOM 385 O LEU A 23 35.250 16.725 3.250 1.00 0.00 O ATOM 386 CB LEU A 23 35.288 18.498 0.989 1.00 0.00 C ATOM 387 CG LEU A 23 36.175 19.243 -0.018 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.917 18.713 -1.434 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.855 20.739 0.036 1.00 0.00 C ATOM 0 H LEU A 23 35.370 16.052 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 23 36.584 16.821 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.240 18.732 0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.516 18.831 2.002 1.00 0.00 H new ATOM 0 HG LEU A 23 37.223 19.082 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 23 36.550 19.246 -2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.147 17.648 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.870 18.867 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.483 21.271 -0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.806 20.896 -0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.047 21.116 1.040 1.00 0.00 H new ATOM 401 N ASP A 24 34.343 15.137 1.914 1.00 0.00 N ATOM 402 CA ASP A 24 33.798 14.354 3.017 1.00 0.00 C ATOM 403 C ASP A 24 33.030 15.280 3.948 1.00 0.00 C ATOM 404 O ASP A 24 33.129 15.210 5.173 1.00 0.00 O ATOM 405 CB ASP A 24 34.925 13.616 3.726 1.00 0.00 C ATOM 406 CG ASP A 24 34.385 12.905 4.969 1.00 0.00 C ATOM 407 OD1 ASP A 24 33.453 12.131 4.827 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.912 13.147 6.042 1.00 0.00 O ATOM 0 H ASP A 24 34.155 14.751 0.989 1.00 0.00 H new ATOM 0 HA ASP A 24 33.102 13.599 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.377 12.891 3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.708 14.319 4.010 1.00 0.00 H new ATOM 413 N HIS A 25 32.263 16.158 3.310 1.00 0.00 N ATOM 414 CA HIS A 25 31.450 17.141 4.004 1.00 0.00 C ATOM 415 C HIS A 25 30.166 16.497 4.526 1.00 0.00 C ATOM 416 O HIS A 25 29.298 16.101 3.747 1.00 0.00 O ATOM 417 CB HIS A 25 31.116 18.274 3.024 1.00 0.00 C ATOM 418 CG HIS A 25 30.175 19.256 3.672 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.570 20.085 4.710 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.853 19.549 3.438 1.00 0.00 C ATOM 421 CE1 HIS A 25 29.506 20.831 5.060 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.434 20.544 4.317 1.00 0.00 N ATOM 0 H HIS A 25 32.190 16.205 2.294 1.00 0.00 H new ATOM 0 HA HIS A 25 31.999 17.538 4.858 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.030 18.782 2.718 1.00 0.00 H new ATOM 0 HB3 HIS A 25 30.662 17.864 2.122 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.234 19.080 2.688 1.00 0.00 H new ATOM 0 HE1 HIS A 25 29.518 21.572 5.846 1.00 0.00 H new ATOM 0 HE2 HIS A 25 27.507 20.964 4.380 1.00 0.00 H new ATOM 430 N LEU A 26 30.051 16.399 5.846 1.00 0.00 N ATOM 431 CA LEU A 26 28.868 15.804 6.458 1.00 0.00 C ATOM 432 C LEU A 26 27.630 16.638 6.129 1.00 0.00 C ATOM 433 O LEU A 26 26.646 16.122 5.599 1.00 0.00 O ATOM 434 CB LEU A 26 29.054 15.721 7.985 1.00 0.00 C ATOM 435 CG LEU A 26 29.954 14.530 8.349 1.00 0.00 C ATOM 436 CD1 LEU A 26 31.274 14.607 7.570 1.00 0.00 C ATOM 437 CD2 LEU A 26 30.242 14.562 9.853 1.00 0.00 C ATOM 0 H LEU A 26 30.756 16.721 6.509 1.00 0.00 H new ATOM 0 HA LEU A 26 28.732 14.799 6.060 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.496 16.646 8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.084 15.615 8.471 1.00 0.00 H new ATOM 0 HG LEU A 26 29.446 13.601 8.088 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.904 13.758 7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 31.067 14.584 6.500 1.00 0.00 H new ATOM 0 HD13 LEU A 26 31.790 15.534 7.820 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.880 13.720 10.119 1.00 0.00 H new ATOM 0 HD22 LEU A 26 30.747 15.494 10.107 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.304 14.495 10.405 1.00 0.00 H new TER 449 LEU A 26