USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 475 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+ -129:sc= 0.0377 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0108 X(o=-0.011,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.706 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 70:sc= 1.27 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.088) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.856 -1.946 -1.628 1.00 0.00 N ATOM 2 CA GLY A 1 8.499 -1.698 -2.079 1.00 0.00 C ATOM 3 C GLY A 1 7.859 -0.519 -1.372 1.00 0.00 C ATOM 4 O GLY A 1 8.549 0.407 -0.946 1.00 0.00 O ATOM 0 H1 GLY A 1 10.488 -2.013 -2.451 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.166 -1.165 -1.015 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.887 -2.838 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.504 -1.514 -3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.895 -2.590 -1.911 1.00 0.00 H new ATOM 8 N SER A 2 6.536 -0.553 -1.247 1.00 0.00 N ATOM 9 CA SER A 2 5.803 0.524 -0.592 1.00 0.00 C ATOM 10 C SER A 2 6.234 0.666 0.865 1.00 0.00 C ATOM 11 O SER A 2 7.134 -0.033 1.328 1.00 0.00 O ATOM 12 CB SER A 2 4.297 0.263 -0.667 1.00 0.00 C ATOM 13 OG SER A 2 3.896 -0.027 -1.995 1.00 0.00 O ATOM 0 H SER A 2 5.950 -1.314 -1.590 1.00 0.00 H new ATOM 0 HA SER A 2 6.030 1.454 -1.113 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.036 -0.570 -0.015 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.755 1.135 -0.302 1.00 0.00 H new ATOM 0 HG SER A 2 2.930 -0.192 -2.016 1.00 0.00 H new ATOM 19 N MET A 3 5.583 1.577 1.581 1.00 0.00 N ATOM 20 CA MET A 3 5.897 1.812 2.986 1.00 0.00 C ATOM 21 C MET A 3 7.237 2.527 3.131 1.00 0.00 C ATOM 22 O MET A 3 7.289 3.690 3.530 1.00 0.00 O ATOM 23 CB MET A 3 5.927 0.487 3.751 1.00 0.00 C ATOM 24 CG MET A 3 5.689 0.643 5.244 1.00 0.00 C ATOM 25 SD MET A 3 5.787 -0.924 6.131 1.00 0.00 S ATOM 26 CE MET A 3 5.896 -0.349 7.824 1.00 0.00 C ATOM 0 H MET A 3 4.835 2.164 1.212 1.00 0.00 H new ATOM 0 HA MET A 3 5.118 2.449 3.406 1.00 0.00 H new ATOM 0 HB2 MET A 3 5.169 -0.179 3.338 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.893 0.007 3.593 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.424 1.335 5.655 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.707 1.087 5.407 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.963 -1.205 8.495 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.783 0.274 7.940 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.008 0.235 8.068 1.00 0.00 H new ATOM 36 N GLU A 4 8.317 1.823 2.806 1.00 0.00 N ATOM 37 CA GLU A 4 9.656 2.392 2.902 1.00 0.00 C ATOM 38 C GLU A 4 9.729 3.736 2.183 1.00 0.00 C ATOM 39 O GLU A 4 10.280 4.704 2.708 1.00 0.00 O ATOM 40 CB GLU A 4 10.687 1.429 2.311 1.00 0.00 C ATOM 41 CG GLU A 4 12.125 1.880 2.507 1.00 0.00 C ATOM 42 CD GLU A 4 12.974 1.678 1.267 1.00 0.00 C ATOM 43 OE1 GLU A 4 13.283 0.512 0.944 1.00 0.00 O ATOM 44 OE2 GLU A 4 13.330 2.686 0.621 1.00 0.00 O ATOM 0 H GLU A 4 8.291 0.859 2.474 1.00 0.00 H new ATOM 0 HA GLU A 4 9.880 2.551 3.957 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.558 0.447 2.767 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.494 1.313 1.245 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.137 2.934 2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.565 1.328 3.338 1.00 0.00 H new ATOM 51 N ARG A 5 9.169 3.788 0.979 1.00 0.00 N ATOM 52 CA ARG A 5 9.172 5.012 0.186 1.00 0.00 C ATOM 53 C ARG A 5 8.410 6.124 0.901 1.00 0.00 C ATOM 54 O ARG A 5 8.853 7.272 0.936 1.00 0.00 O ATOM 55 CB ARG A 5 8.553 4.756 -1.189 1.00 0.00 C ATOM 56 CG ARG A 5 8.815 5.868 -2.191 1.00 0.00 C ATOM 57 CD ARG A 5 7.717 6.920 -2.156 1.00 0.00 C ATOM 58 NE ARG A 5 6.414 6.362 -2.507 1.00 0.00 N ATOM 59 CZ ARG A 5 5.284 7.060 -2.476 1.00 0.00 C ATOM 60 NH1 ARG A 5 5.298 8.335 -2.113 1.00 0.00 N ATOM 61 NH2 ARG A 5 4.137 6.483 -2.810 1.00 0.00 N ATOM 0 H ARG A 5 8.707 2.997 0.531 1.00 0.00 H new ATOM 0 HA ARG A 5 10.207 5.329 0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.946 3.820 -1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.477 4.627 -1.075 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.775 6.336 -1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.885 5.447 -3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.667 7.359 -1.160 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.965 7.726 -2.847 1.00 0.00 H new ATOM 0 HE ARG A 5 6.369 5.383 -2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.178 8.783 -1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.429 8.868 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.122 5.503 -3.091 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.270 7.020 -2.786 1.00 0.00 H new ATOM 75 N LEU A 6 7.260 5.775 1.469 1.00 0.00 N ATOM 76 CA LEU A 6 6.435 6.743 2.182 1.00 0.00 C ATOM 77 C LEU A 6 7.159 7.272 3.416 1.00 0.00 C ATOM 78 O LEU A 6 7.151 8.473 3.686 1.00 0.00 O ATOM 79 CB LEU A 6 5.105 6.106 2.591 1.00 0.00 C ATOM 80 CG LEU A 6 4.093 7.037 3.260 1.00 0.00 C ATOM 81 CD1 LEU A 6 3.280 7.782 2.212 1.00 0.00 C ATOM 82 CD2 LEU A 6 3.179 6.251 4.188 1.00 0.00 C ATOM 0 H LEU A 6 6.879 4.829 1.449 1.00 0.00 H new ATOM 0 HA LEU A 6 6.239 7.580 1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.642 5.677 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.314 5.281 3.271 1.00 0.00 H new ATOM 0 HG LEU A 6 4.638 7.770 3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.565 8.440 2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.948 8.376 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.744 7.065 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.465 6.929 4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.641 5.496 3.615 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.776 5.764 4.959 1.00 0.00 H new ATOM 94 N ARG A 7 7.787 6.367 4.161 1.00 0.00 N ATOM 95 CA ARG A 7 8.517 6.743 5.365 1.00 0.00 C ATOM 96 C ARG A 7 9.691 7.657 5.027 1.00 0.00 C ATOM 97 O ARG A 7 9.892 8.689 5.667 1.00 0.00 O ATOM 98 CB ARG A 7 9.021 5.495 6.092 1.00 0.00 C ATOM 99 CG ARG A 7 9.651 5.789 7.443 1.00 0.00 C ATOM 100 CD ARG A 7 8.594 6.038 8.508 1.00 0.00 C ATOM 101 NE ARG A 7 8.481 4.918 9.439 1.00 0.00 N ATOM 102 CZ ARG A 7 7.610 4.880 10.441 1.00 0.00 C ATOM 103 NH1 ARG A 7 6.780 5.894 10.641 1.00 0.00 N ATOM 104 NH2 ARG A 7 7.567 3.825 11.245 1.00 0.00 N ATOM 0 H ARG A 7 7.804 5.369 3.951 1.00 0.00 H new ATOM 0 HA ARG A 7 7.834 7.285 6.019 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.189 4.805 6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.752 4.989 5.462 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.280 4.951 7.742 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.299 6.661 7.361 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.842 6.945 9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.630 6.210 8.029 1.00 0.00 H new ATOM 0 HE ARG A 7 9.105 4.121 9.313 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.809 6.706 10.025 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.112 5.862 11.411 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.203 3.042 11.094 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.898 3.797 12.014 1.00 0.00 H new ATOM 118 N ASP A 8 10.462 7.270 4.017 1.00 0.00 N ATOM 119 CA ASP A 8 11.616 8.055 3.592 1.00 0.00 C ATOM 120 C ASP A 8 11.186 9.436 3.108 1.00 0.00 C ATOM 121 O ASP A 8 11.710 10.454 3.560 1.00 0.00 O ATOM 122 CB ASP A 8 12.375 7.325 2.482 1.00 0.00 C ATOM 123 CG ASP A 8 12.949 6.001 2.947 1.00 0.00 C ATOM 124 OD1 ASP A 8 13.103 5.819 4.173 1.00 0.00 O ATOM 125 OD2 ASP A 8 13.244 5.147 2.085 1.00 0.00 O ATOM 0 H ASP A 8 10.309 6.418 3.477 1.00 0.00 H new ATOM 0 HA ASP A 8 12.275 8.180 4.451 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.704 7.151 1.641 1.00 0.00 H new ATOM 0 HB3 ASP A 8 13.183 7.961 2.120 1.00 0.00 H new ATOM 130 N VAL A 9 10.230 9.463 2.186 1.00 0.00 N ATOM 131 CA VAL A 9 9.729 10.719 1.640 1.00 0.00 C ATOM 132 C VAL A 9 9.105 11.582 2.731 1.00 0.00 C ATOM 133 O VAL A 9 9.519 12.720 2.949 1.00 0.00 O ATOM 134 CB VAL A 9 8.685 10.474 0.534 1.00 0.00 C ATOM 135 CG1 VAL A 9 8.116 11.793 0.035 1.00 0.00 C ATOM 136 CG2 VAL A 9 9.298 9.681 -0.610 1.00 0.00 C ATOM 0 H VAL A 9 9.786 8.629 1.801 1.00 0.00 H new ATOM 0 HA VAL A 9 10.584 11.242 1.212 1.00 0.00 H new ATOM 0 HB VAL A 9 7.867 9.889 0.954 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.380 11.600 -0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.638 12.319 0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.921 12.407 -0.369 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.547 9.517 -1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.136 10.237 -1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.652 8.720 -0.238 1.00 0.00 H new ATOM 146 N ARG A 10 8.106 11.032 3.413 1.00 0.00 N ATOM 147 CA ARG A 10 7.423 11.751 4.482 1.00 0.00 C ATOM 148 C ARG A 10 8.425 12.306 5.490 1.00 0.00 C ATOM 149 O ARG A 10 8.297 13.441 5.947 1.00 0.00 O ATOM 150 CB ARG A 10 6.426 10.832 5.190 1.00 0.00 C ATOM 151 CG ARG A 10 5.591 11.536 6.246 1.00 0.00 C ATOM 152 CD ARG A 10 4.331 10.752 6.574 1.00 0.00 C ATOM 153 NE ARG A 10 3.699 11.221 7.805 1.00 0.00 N ATOM 154 CZ ARG A 10 2.669 10.612 8.381 1.00 0.00 C ATOM 155 NH1 ARG A 10 2.157 9.515 7.840 1.00 0.00 N ATOM 156 NH2 ARG A 10 2.149 11.099 9.500 1.00 0.00 N ATOM 0 H ARG A 10 7.751 10.091 3.244 1.00 0.00 H new ATOM 0 HA ARG A 10 6.882 12.585 4.036 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.761 10.391 4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.970 10.011 5.657 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.184 11.669 7.151 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.320 12.531 5.893 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.625 10.839 5.748 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.577 9.695 6.673 1.00 0.00 H new ATOM 0 HE ARG A 10 4.069 12.063 8.246 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.554 9.137 6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.366 9.049 8.284 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.540 11.942 9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.358 10.630 9.941 1.00 0.00 H new ATOM 170 N GLU A 11 9.421 11.495 5.834 1.00 0.00 N ATOM 171 CA GLU A 11 10.444 11.905 6.789 1.00 0.00 C ATOM 172 C GLU A 11 11.295 13.038 6.223 1.00 0.00 C ATOM 173 O GLU A 11 11.649 13.977 6.935 1.00 0.00 O ATOM 174 CB GLU A 11 11.335 10.717 7.157 1.00 0.00 C ATOM 175 CG GLU A 11 12.370 11.039 8.222 1.00 0.00 C ATOM 176 CD GLU A 11 13.660 10.264 8.036 1.00 0.00 C ATOM 177 OE1 GLU A 11 13.759 9.140 8.571 1.00 0.00 O ATOM 178 OE2 GLU A 11 14.570 10.781 7.355 1.00 0.00 O ATOM 0 H GLU A 11 9.541 10.551 5.466 1.00 0.00 H new ATOM 0 HA GLU A 11 9.942 12.265 7.687 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.707 9.898 7.508 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.846 10.365 6.261 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.586 12.107 8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.955 10.816 9.205 1.00 0.00 H new ATOM 185 N ARG A 12 11.620 12.940 4.938 1.00 0.00 N ATOM 186 CA ARG A 12 12.431 13.955 4.276 1.00 0.00 C ATOM 187 C ARG A 12 11.739 15.314 4.315 1.00 0.00 C ATOM 188 O ARG A 12 12.355 16.328 4.647 1.00 0.00 O ATOM 189 CB ARG A 12 12.707 13.552 2.826 1.00 0.00 C ATOM 190 CG ARG A 12 13.858 12.571 2.675 1.00 0.00 C ATOM 191 CD ARG A 12 14.085 12.198 1.219 1.00 0.00 C ATOM 192 NE ARG A 12 14.779 10.921 1.082 1.00 0.00 N ATOM 193 CZ ARG A 12 15.242 10.456 -0.072 1.00 0.00 C ATOM 194 NH1 ARG A 12 15.086 11.160 -1.185 1.00 0.00 N ATOM 195 NH2 ARG A 12 15.864 9.284 -0.116 1.00 0.00 N ATOM 0 H ARG A 12 11.334 12.169 4.335 1.00 0.00 H new ATOM 0 HA ARG A 12 13.378 14.033 4.810 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.805 13.109 2.403 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.925 14.448 2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.768 13.010 3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.649 11.671 3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.125 12.146 0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.666 12.980 0.731 1.00 0.00 H new ATOM 0 HE ARG A 12 14.916 10.355 1.919 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.609 12.061 -1.156 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.443 10.800 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.987 8.739 0.738 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.219 8.928 -1.003 1.00 0.00 H new ATOM 209 N LEU A 13 10.455 15.329 3.972 1.00 0.00 N ATOM 210 CA LEU A 13 9.679 16.564 3.967 1.00 0.00 C ATOM 211 C LEU A 13 9.552 17.133 5.376 1.00 0.00 C ATOM 212 O LEU A 13 9.814 18.314 5.604 1.00 0.00 O ATOM 213 CB LEU A 13 8.289 16.313 3.379 1.00 0.00 C ATOM 214 CG LEU A 13 7.832 17.291 2.296 1.00 0.00 C ATOM 215 CD1 LEU A 13 6.499 16.852 1.709 1.00 0.00 C ATOM 216 CD2 LEU A 13 7.730 18.701 2.859 1.00 0.00 C ATOM 0 H LEU A 13 9.930 14.500 3.694 1.00 0.00 H new ATOM 0 HA LEU A 13 10.203 17.291 3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.269 15.306 2.963 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.563 16.337 4.192 1.00 0.00 H new ATOM 0 HG LEU A 13 8.575 17.293 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.189 17.560 0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.604 15.861 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.747 16.821 2.497 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.404 19.383 2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.008 18.715 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.705 19.016 3.231 1.00 0.00 H new ATOM 228 N GLN A 14 9.151 16.285 6.318 1.00 0.00 N ATOM 229 CA GLN A 14 8.992 16.704 7.705 1.00 0.00 C ATOM 230 C GLN A 14 10.251 17.400 8.212 1.00 0.00 C ATOM 231 O GLN A 14 10.227 18.586 8.541 1.00 0.00 O ATOM 232 CB GLN A 14 8.670 15.499 8.591 1.00 0.00 C ATOM 233 CG GLN A 14 7.328 14.856 8.278 1.00 0.00 C ATOM 234 CD GLN A 14 6.278 15.155 9.329 1.00 0.00 C ATOM 235 OE1 GLN A 14 5.614 16.191 9.283 1.00 0.00 O ATOM 236 NE2 GLN A 14 6.121 14.247 10.285 1.00 0.00 N ATOM 0 H GLN A 14 8.930 15.304 6.146 1.00 0.00 H new ATOM 0 HA GLN A 14 8.164 17.412 7.751 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.457 14.753 8.476 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.679 15.813 9.635 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.977 15.210 7.309 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.457 13.777 8.196 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.693 13.402 10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.429 14.394 11.019 1.00 0.00 H new ATOM 245 N ALA A 15 11.350 16.654 8.273 1.00 0.00 N ATOM 246 CA ALA A 15 12.619 17.200 8.738 1.00 0.00 C ATOM 247 C ALA A 15 13.017 18.430 7.929 1.00 0.00 C ATOM 248 O ALA A 15 13.501 19.417 8.481 1.00 0.00 O ATOM 249 CB ALA A 15 13.708 16.141 8.662 1.00 0.00 C ATOM 0 H ALA A 15 11.387 15.670 8.006 1.00 0.00 H new ATOM 0 HA ALA A 15 12.496 17.505 9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 15 14.650 16.562 9.012 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.435 15.292 9.289 1.00 0.00 H new ATOM 0 HB3 ALA A 15 13.821 15.808 7.630 1.00 0.00 H new ATOM 255 N TRP A 16 12.810 18.362 6.619 1.00 0.00 N ATOM 256 CA TRP A 16 13.148 19.471 5.734 1.00 0.00 C ATOM 257 C TRP A 16 12.528 20.773 6.230 1.00 0.00 C ATOM 258 O TRP A 16 13.217 21.623 6.793 1.00 0.00 O ATOM 259 CB TRP A 16 12.675 19.177 4.309 1.00 0.00 C ATOM 260 CG TRP A 16 12.761 20.363 3.398 1.00 0.00 C ATOM 261 CD1 TRP A 16 11.745 20.914 2.671 1.00 0.00 C ATOM 262 CD2 TRP A 16 13.928 21.143 3.114 1.00 0.00 C ATOM 263 NE1 TRP A 16 12.209 21.990 1.953 1.00 0.00 N ATOM 264 CE2 TRP A 16 13.545 22.151 2.208 1.00 0.00 C ATOM 265 CE3 TRP A 16 15.258 21.089 3.539 1.00 0.00 C ATOM 266 CZ2 TRP A 16 14.445 23.095 1.720 1.00 0.00 C ATOM 267 CZ3 TRP A 16 16.151 22.026 3.053 1.00 0.00 C ATOM 268 CH2 TRP A 16 15.741 23.018 2.153 1.00 0.00 C ATOM 0 H TRP A 16 12.410 17.551 6.146 1.00 0.00 H new ATOM 0 HA TRP A 16 14.232 19.584 5.733 1.00 0.00 H new ATOM 0 HB2 TRP A 16 13.274 18.366 3.895 1.00 0.00 H new ATOM 0 HB3 TRP A 16 11.643 18.827 4.341 1.00 0.00 H new ATOM 0 HD1 TRP A 16 10.726 20.557 2.662 1.00 0.00 H new ATOM 0 HE1 TRP A 16 11.649 22.574 1.331 1.00 0.00 H new ATOM 0 HE3 TRP A 16 15.583 20.329 4.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 14.132 23.860 1.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 17.182 21.993 3.373 1.00 0.00 H new ATOM 0 HH2 TRP A 16 16.462 23.737 1.793 1.00 0.00 H new ATOM 279 N GLU A 17 11.224 20.921 6.017 1.00 0.00 N ATOM 280 CA GLU A 17 10.513 22.120 6.443 1.00 0.00 C ATOM 281 C GLU A 17 10.745 22.392 7.927 1.00 0.00 C ATOM 282 O GLU A 17 10.762 23.544 8.362 1.00 0.00 O ATOM 283 CB GLU A 17 9.015 21.976 6.168 1.00 0.00 C ATOM 284 CG GLU A 17 8.314 21.007 7.105 1.00 0.00 C ATOM 285 CD GLU A 17 7.662 21.703 8.284 1.00 0.00 C ATOM 286 OE1 GLU A 17 6.577 22.293 8.100 1.00 0.00 O ATOM 287 OE2 GLU A 17 8.238 21.658 9.392 1.00 0.00 O ATOM 0 H GLU A 17 10.639 20.226 5.552 1.00 0.00 H new ATOM 0 HA GLU A 17 10.901 22.963 5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.543 22.955 6.252 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.873 21.641 5.140 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.556 20.455 6.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.035 20.277 7.472 1.00 0.00 H new ATOM 294 N ARG A 18 10.922 21.324 8.698 1.00 0.00 N ATOM 295 CA ARG A 18 11.151 21.447 10.132 1.00 0.00 C ATOM 296 C ARG A 18 12.345 22.354 10.417 1.00 0.00 C ATOM 297 O ARG A 18 12.182 23.493 10.851 1.00 0.00 O ATOM 298 CB ARG A 18 11.385 20.068 10.753 1.00 0.00 C ATOM 299 CG ARG A 18 10.123 19.430 11.310 1.00 0.00 C ATOM 300 CD ARG A 18 9.602 20.190 12.520 1.00 0.00 C ATOM 301 NE ARG A 18 9.874 19.484 13.769 1.00 0.00 N ATOM 302 CZ ARG A 18 9.562 19.964 14.968 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.971 21.146 15.079 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.842 19.262 16.058 1.00 0.00 N ATOM 0 H ARG A 18 10.911 20.364 8.353 1.00 0.00 H new ATOM 0 HA ARG A 18 10.263 21.894 10.579 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.814 19.407 10.000 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.120 20.159 11.553 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.355 19.404 10.537 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.329 18.397 11.589 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.063 21.177 12.554 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.528 20.343 12.417 1.00 0.00 H new ATOM 0 HE ARG A 18 10.328 18.572 13.718 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.755 21.689 14.243 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.732 21.512 16.001 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.297 18.353 15.976 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.602 19.631 16.978 1.00 0.00 H new ATOM 318 N ALA A 19 13.545 21.839 10.169 1.00 0.00 N ATOM 319 CA ALA A 19 14.766 22.602 10.397 1.00 0.00 C ATOM 320 C ALA A 19 14.835 23.815 9.475 1.00 0.00 C ATOM 321 O ALA A 19 15.373 24.858 9.845 1.00 0.00 O ATOM 322 CB ALA A 19 15.987 21.716 10.199 1.00 0.00 C ATOM 0 H ALA A 19 13.697 20.896 9.810 1.00 0.00 H new ATOM 0 HA ALA A 19 14.754 22.961 11.426 1.00 0.00 H new ATOM 0 HB1 ALA A 19 16.892 22.299 10.372 1.00 0.00 H new ATOM 0 HB2 ALA A 19 15.951 20.884 10.902 1.00 0.00 H new ATOM 0 HB3 ALA A 19 15.994 21.329 9.180 1.00 0.00 H new ATOM 328 N PHE A 20 14.288 23.671 8.273 1.00 0.00 N ATOM 329 CA PHE A 20 14.289 24.754 7.297 1.00 0.00 C ATOM 330 C PHE A 20 13.695 26.026 7.896 1.00 0.00 C ATOM 331 O PHE A 20 14.395 27.021 8.086 1.00 0.00 O ATOM 332 CB PHE A 20 13.500 24.348 6.051 1.00 0.00 C ATOM 333 CG PHE A 20 13.310 25.469 5.070 1.00 0.00 C ATOM 334 CD1 PHE A 20 14.298 25.778 4.149 1.00 0.00 C ATOM 335 CD2 PHE A 20 12.142 26.215 5.069 1.00 0.00 C ATOM 336 CE1 PHE A 20 14.126 26.809 3.245 1.00 0.00 C ATOM 337 CE2 PHE A 20 11.964 27.247 4.167 1.00 0.00 C ATOM 338 CZ PHE A 20 12.957 27.545 3.255 1.00 0.00 C ATOM 0 H PHE A 20 13.838 22.814 7.951 1.00 0.00 H new ATOM 0 HA PHE A 20 15.323 24.954 7.015 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.017 23.526 5.556 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.523 23.973 6.356 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.214 25.206 4.137 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.362 25.987 5.781 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.904 27.039 2.532 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.049 27.820 4.176 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.820 28.352 2.551 1.00 0.00 H new ATOM 348 N ARG A 21 12.400 25.985 8.191 1.00 0.00 N ATOM 349 CA ARG A 21 11.711 27.134 8.766 1.00 0.00 C ATOM 350 C ARG A 21 12.264 27.463 10.150 1.00 0.00 C ATOM 351 O ARG A 21 11.983 28.525 10.705 1.00 0.00 O ATOM 352 CB ARG A 21 10.208 26.861 8.858 1.00 0.00 C ATOM 353 CG ARG A 21 9.822 25.963 10.022 1.00 0.00 C ATOM 354 CD ARG A 21 8.423 25.394 9.847 1.00 0.00 C ATOM 355 NE ARG A 21 7.402 26.438 9.860 1.00 0.00 N ATOM 356 CZ ARG A 21 6.955 27.015 10.969 1.00 0.00 C ATOM 357 NH1 ARG A 21 7.436 26.652 12.150 1.00 0.00 N ATOM 358 NH2 ARG A 21 6.024 27.958 10.899 1.00 0.00 N ATOM 0 H ARG A 21 11.807 25.169 8.041 1.00 0.00 H new ATOM 0 HA ARG A 21 11.879 27.990 8.113 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.680 27.810 8.952 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.873 26.401 7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.540 25.147 10.107 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.872 26.529 10.952 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.369 24.846 8.906 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.220 24.679 10.644 1.00 0.00 H new ATOM 0 HE ARG A 21 7.011 26.741 8.968 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.152 25.927 12.208 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.090 27.097 13.000 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.651 28.240 9.993 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.681 28.401 11.752 1.00 0.00 H new ATOM 372 N ARG A 22 13.052 26.545 10.700 1.00 0.00 N ATOM 373 CA ARG A 22 13.643 26.736 12.019 1.00 0.00 C ATOM 374 C ARG A 22 14.680 27.856 11.992 1.00 0.00 C ATOM 375 O ARG A 22 14.599 28.806 12.770 1.00 0.00 O ATOM 376 CB ARG A 22 14.291 25.438 12.504 1.00 0.00 C ATOM 377 CG ARG A 22 14.160 25.215 14.002 1.00 0.00 C ATOM 378 CD ARG A 22 15.360 25.769 14.754 1.00 0.00 C ATOM 379 NE ARG A 22 15.041 26.070 16.147 1.00 0.00 N ATOM 380 CZ ARG A 22 14.319 27.118 16.526 1.00 0.00 C ATOM 381 NH1 ARG A 22 13.844 27.962 15.621 1.00 0.00 N ATOM 382 NH2 ARG A 22 14.071 27.325 17.813 1.00 0.00 N ATOM 0 H ARG A 22 13.296 25.661 10.253 1.00 0.00 H new ATOM 0 HA ARG A 22 12.847 27.016 12.709 1.00 0.00 H new ATOM 0 HB2 ARG A 22 13.838 24.597 11.979 1.00 0.00 H new ATOM 0 HB3 ARG A 22 15.348 25.448 12.238 1.00 0.00 H new ATOM 0 HG2 ARG A 22 13.250 25.693 14.364 1.00 0.00 H new ATOM 0 HG3 ARG A 22 14.062 24.149 14.205 1.00 0.00 H new ATOM 0 HD2 ARG A 22 16.176 25.047 14.717 1.00 0.00 H new ATOM 0 HD3 ARG A 22 15.712 26.674 14.259 1.00 0.00 H new ATOM 0 HE ARG A 22 15.392 25.440 16.869 1.00 0.00 H new ATOM 0 HH11 ARG A 22 14.033 27.807 14.631 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.290 28.766 15.915 1.00 0.00 H new ATOM 0 HH21 ARG A 22 14.435 26.679 18.513 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.516 28.131 18.102 1.00 0.00 H new ATOM 396 N GLN A 23 15.651 27.735 11.094 1.00 0.00 N ATOM 397 CA GLN A 23 16.704 28.736 10.968 1.00 0.00 C ATOM 398 C GLN A 23 16.381 29.727 9.854 1.00 0.00 C ATOM 399 O GLN A 23 16.598 30.931 10.000 1.00 0.00 O ATOM 400 CB GLN A 23 18.048 28.061 10.692 1.00 0.00 C ATOM 401 CG GLN A 23 18.072 27.256 9.403 1.00 0.00 C ATOM 402 CD GLN A 23 18.955 26.027 9.499 1.00 0.00 C ATOM 403 OE1 GLN A 23 18.540 24.922 9.148 1.00 0.00 O ATOM 404 NE2 GLN A 23 20.180 26.213 9.977 1.00 0.00 N ATOM 0 H GLN A 23 15.731 26.954 10.443 1.00 0.00 H new ATOM 0 HA GLN A 23 16.767 29.282 11.909 1.00 0.00 H new ATOM 0 HB2 GLN A 23 18.826 28.823 10.649 1.00 0.00 H new ATOM 0 HB3 GLN A 23 18.293 27.403 11.526 1.00 0.00 H new ATOM 0 HG2 GLN A 23 17.057 26.950 9.151 1.00 0.00 H new ATOM 0 HG3 GLN A 23 18.425 27.890 8.590 1.00 0.00 H new ATOM 0 HE21 GLN A 23 20.482 27.146 10.256 1.00 0.00 H new ATOM 0 HE22 GLN A 23 20.819 25.422 10.065 1.00 0.00 H new ATOM 413 N ARG A 24 15.863 29.214 8.744 1.00 0.00 N ATOM 414 CA ARG A 24 15.513 30.054 7.605 1.00 0.00 C ATOM 415 C ARG A 24 14.315 30.941 7.932 1.00 0.00 C ATOM 416 O ARG A 24 14.385 32.164 7.817 1.00 0.00 O ATOM 417 CB ARG A 24 15.202 29.189 6.382 1.00 0.00 C ATOM 418 CG ARG A 24 16.251 28.124 6.107 1.00 0.00 C ATOM 419 CD ARG A 24 17.561 28.740 5.641 1.00 0.00 C ATOM 420 NE ARG A 24 18.720 28.033 6.179 1.00 0.00 N ATOM 421 CZ ARG A 24 19.969 28.466 6.052 1.00 0.00 C ATOM 422 NH1 ARG A 24 20.220 29.597 5.408 1.00 0.00 N ATOM 423 NH2 ARG A 24 20.971 27.766 6.569 1.00 0.00 N ATOM 0 H ARG A 24 15.676 28.220 8.609 1.00 0.00 H new ATOM 0 HA ARG A 24 16.367 30.693 7.381 1.00 0.00 H new ATOM 0 HB2 ARG A 24 14.235 28.706 6.525 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.111 29.832 5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.424 27.540 7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.881 27.435 5.348 1.00 0.00 H new ATOM 0 HD2 ARG A 24 17.601 28.726 4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.599 29.785 5.948 1.00 0.00 H new ATOM 0 HE ARG A 24 18.562 27.159 6.680 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.453 30.137 5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.180 29.927 5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.782 26.895 7.064 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.930 28.099 6.471 1.00 0.00 H new ATOM 437 N GLY A 25 13.215 30.315 8.340 1.00 0.00 N ATOM 438 CA GLY A 25 12.017 31.062 8.676 1.00 0.00 C ATOM 439 C GLY A 25 11.535 31.931 7.531 1.00 0.00 C ATOM 440 O GLY A 25 11.129 33.074 7.740 1.00 0.00 O ATOM 0 H GLY A 25 13.132 29.304 8.444 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.226 30.367 8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.215 31.689 9.545 1.00 0.00 H new ATOM 444 N ARG A 26 11.583 31.389 6.319 1.00 0.00 N ATOM 445 CA ARG A 26 11.150 32.124 5.136 1.00 0.00 C ATOM 446 C ARG A 26 11.388 31.306 3.870 1.00 0.00 C ATOM 447 O ARG A 26 11.742 30.129 3.938 1.00 0.00 O ATOM 448 CB ARG A 26 11.891 33.460 5.040 1.00 0.00 C ATOM 449 CG ARG A 26 10.969 34.668 5.035 1.00 0.00 C ATOM 450 CD ARG A 26 11.646 35.888 5.639 1.00 0.00 C ATOM 451 NE ARG A 26 12.237 36.749 4.617 1.00 0.00 N ATOM 452 CZ ARG A 26 12.756 37.944 4.874 1.00 0.00 C ATOM 453 NH1 ARG A 26 12.759 38.418 6.112 1.00 0.00 N ATOM 454 NH2 ARG A 26 13.275 38.668 3.890 1.00 0.00 N ATOM 0 H ARG A 26 11.917 30.444 6.130 1.00 0.00 H new ATOM 0 HA ARG A 26 10.081 32.315 5.229 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.582 33.544 5.879 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.492 33.468 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.663 34.889 4.012 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.063 34.438 5.596 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.918 36.458 6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.421 35.565 6.334 1.00 0.00 H new ATOM 0 HE ARG A 26 12.252 36.414 3.654 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.362 37.864 6.871 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.159 39.336 6.306 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.275 38.307 2.936 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.674 39.586 4.088 1.00 0.00 H new ATOM 468 N ARG A 27 11.192 31.938 2.718 1.00 0.00 N ATOM 469 CA ARG A 27 11.383 31.269 1.437 1.00 0.00 C ATOM 470 C ARG A 27 12.755 30.603 1.371 1.00 0.00 C ATOM 471 O ARG A 27 13.680 30.957 2.103 1.00 0.00 O ATOM 472 CB ARG A 27 11.234 32.268 0.288 1.00 0.00 C ATOM 473 CG ARG A 27 9.950 32.095 -0.506 1.00 0.00 C ATOM 474 CD ARG A 27 8.823 32.940 0.067 1.00 0.00 C ATOM 475 NE ARG A 27 7.949 33.467 -0.977 1.00 0.00 N ATOM 476 CZ ARG A 27 8.262 34.506 -1.743 1.00 0.00 C ATOM 477 NH1 ARG A 27 9.424 35.126 -1.583 1.00 0.00 N ATOM 478 NH2 ARG A 27 7.414 34.927 -2.673 1.00 0.00 N ATOM 0 H ARG A 27 10.901 32.913 2.645 1.00 0.00 H new ATOM 0 HA ARG A 27 10.618 30.498 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.269 33.280 0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.085 32.164 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.123 32.374 -1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.657 31.045 -0.502 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.236 32.339 0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.244 33.767 0.639 1.00 0.00 H new ATOM 0 HE ARG A 27 7.048 33.012 -1.126 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.079 34.805 -0.870 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.662 35.924 -2.173 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.520 34.453 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.656 35.725 -3.260 1.00 0.00 H new ATOM 492 N PRO A 28 12.891 29.615 0.474 1.00 0.00 N ATOM 493 CA PRO A 28 14.146 28.879 0.292 1.00 0.00 C ATOM 494 C PRO A 28 15.234 29.738 -0.343 1.00 0.00 C ATOM 495 O PRO A 28 15.040 30.931 -0.576 1.00 0.00 O ATOM 496 CB PRO A 28 13.752 27.735 -0.646 1.00 0.00 C ATOM 497 CG PRO A 28 12.566 28.245 -1.389 1.00 0.00 C ATOM 498 CD PRO A 28 11.831 29.141 -0.431 1.00 0.00 C ATOM 0 HA PRO A 28 14.565 28.545 1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.566 27.482 -1.325 1.00 0.00 H new ATOM 0 HB3 PRO A 28 13.510 26.831 -0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.870 28.793 -2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.931 27.424 -1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.344 29.968 -0.948 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.054 28.600 0.109 1.00 0.00 H new ATOM 506 N SER A 29 16.380 29.123 -0.620 1.00 0.00 N ATOM 507 CA SER A 29 17.501 29.833 -1.225 1.00 0.00 C ATOM 508 C SER A 29 18.316 28.901 -2.117 1.00 0.00 C ATOM 509 O SER A 29 18.343 27.689 -1.905 1.00 0.00 O ATOM 510 CB SER A 29 18.398 30.432 -0.140 1.00 0.00 C ATOM 511 OG SER A 29 18.368 31.848 -0.177 1.00 0.00 O ATOM 0 H SER A 29 16.556 28.135 -0.435 1.00 0.00 H new ATOM 0 HA SER A 29 17.100 30.638 -1.840 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.071 30.084 0.840 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.422 30.083 -0.277 1.00 0.00 H new ATOM 0 HG SER A 29 18.948 32.206 0.527 1.00 0.00 H new ATOM 517 N GLN A 30 18.977 29.477 -3.116 1.00 0.00 N ATOM 518 CA GLN A 30 19.792 28.699 -4.041 1.00 0.00 C ATOM 519 C GLN A 30 20.822 27.862 -3.289 1.00 0.00 C ATOM 520 O GLN A 30 21.299 26.846 -3.794 1.00 0.00 O ATOM 521 CB GLN A 30 20.498 29.624 -5.034 1.00 0.00 C ATOM 522 CG GLN A 30 19.563 30.237 -6.065 1.00 0.00 C ATOM 523 CD GLN A 30 20.300 31.044 -7.115 1.00 0.00 C ATOM 524 OE1 GLN A 30 20.311 30.687 -8.294 1.00 0.00 O ATOM 525 NE2 GLN A 30 20.921 32.139 -6.693 1.00 0.00 N ATOM 0 H GLN A 30 18.964 30.479 -3.305 1.00 0.00 H new ATOM 0 HA GLN A 30 19.132 28.025 -4.588 1.00 0.00 H new ATOM 0 HB2 GLN A 30 20.993 30.424 -4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 30 21.277 29.063 -5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 30 18.997 29.444 -6.553 1.00 0.00 H new ATOM 0 HG3 GLN A 30 18.842 30.879 -5.559 1.00 0.00 H new ATOM 0 HE21 GLN A 30 20.886 32.397 -5.707 1.00 0.00 H new ATOM 0 HE22 GLN A 30 21.433 32.722 -7.355 1.00 0.00 H new ATOM 534 N ASP A 31 21.159 28.296 -2.079 1.00 0.00 N ATOM 535 CA ASP A 31 22.132 27.586 -1.256 1.00 0.00 C ATOM 536 C ASP A 31 21.548 26.277 -0.733 1.00 0.00 C ATOM 537 O ASP A 31 22.222 25.247 -0.720 1.00 0.00 O ATOM 538 CB ASP A 31 22.579 28.464 -0.086 1.00 0.00 C ATOM 539 CG ASP A 31 23.950 29.070 -0.308 1.00 0.00 C ATOM 540 OD1 ASP A 31 24.063 29.992 -1.143 1.00 0.00 O ATOM 541 OD2 ASP A 31 24.911 28.623 0.352 1.00 0.00 O ATOM 0 H ASP A 31 20.773 29.135 -1.647 1.00 0.00 H new ATOM 0 HA ASP A 31 22.997 27.354 -1.877 1.00 0.00 H new ATOM 0 HB2 ASP A 31 21.852 29.262 0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 31 22.592 27.869 0.827 1.00 0.00 H new ATOM 546 N ASP A 32 20.293 26.326 -0.302 1.00 0.00 N ATOM 547 CA ASP A 32 19.618 25.144 0.223 1.00 0.00 C ATOM 548 C ASP A 32 19.090 24.271 -0.911 1.00 0.00 C ATOM 549 O ASP A 32 19.123 23.043 -0.830 1.00 0.00 O ATOM 550 CB ASP A 32 18.469 25.554 1.146 1.00 0.00 C ATOM 551 CG ASP A 32 18.689 25.107 2.578 1.00 0.00 C ATOM 552 OD1 ASP A 32 19.204 23.987 2.778 1.00 0.00 O ATOM 553 OD2 ASP A 32 18.346 25.878 3.498 1.00 0.00 O ATOM 0 H ASP A 32 19.722 27.171 -0.306 1.00 0.00 H new ATOM 0 HA ASP A 32 20.344 24.565 0.795 1.00 0.00 H new ATOM 0 HB2 ASP A 32 18.355 26.638 1.120 1.00 0.00 H new ATOM 0 HB3 ASP A 32 17.538 25.127 0.774 1.00 0.00 H new ATOM 558 N VAL A 33 18.602 24.914 -1.967 1.00 0.00 N ATOM 559 CA VAL A 33 18.066 24.196 -3.118 1.00 0.00 C ATOM 560 C VAL A 33 19.168 23.453 -3.864 1.00 0.00 C ATOM 561 O VAL A 33 19.020 22.279 -4.200 1.00 0.00 O ATOM 562 CB VAL A 33 17.355 25.152 -4.094 1.00 0.00 C ATOM 563 CG1 VAL A 33 16.847 24.393 -5.310 1.00 0.00 C ATOM 564 CG2 VAL A 33 16.215 25.877 -3.394 1.00 0.00 C ATOM 0 H VAL A 33 18.567 25.930 -2.050 1.00 0.00 H new ATOM 0 HA VAL A 33 17.343 23.477 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 33 18.074 25.897 -4.434 1.00 0.00 H new ATOM 0 HG11 VAL A 33 16.348 25.085 -5.988 1.00 0.00 H new ATOM 0 HG12 VAL A 33 17.687 23.924 -5.823 1.00 0.00 H new ATOM 0 HG13 VAL A 33 16.142 23.625 -4.991 1.00 0.00 H new ATOM 0 HG21 VAL A 33 15.724 26.548 -4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 33 15.494 25.149 -3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 33 16.610 26.454 -2.558 1.00 0.00 H new ATOM 574 N GLU A 34 20.273 24.146 -4.120 1.00 0.00 N ATOM 575 CA GLU A 34 21.401 23.551 -4.827 1.00 0.00 C ATOM 576 C GLU A 34 22.175 22.603 -3.916 1.00 0.00 C ATOM 577 O GLU A 34 23.090 21.908 -4.358 1.00 0.00 O ATOM 578 CB GLU A 34 22.334 24.643 -5.355 1.00 0.00 C ATOM 579 CG GLU A 34 23.188 24.198 -6.530 1.00 0.00 C ATOM 580 CD GLU A 34 23.032 25.099 -7.740 1.00 0.00 C ATOM 581 OE1 GLU A 34 23.677 26.168 -7.770 1.00 0.00 O ATOM 582 OE2 GLU A 34 22.264 24.736 -8.655 1.00 0.00 O ATOM 0 H GLU A 34 20.411 25.119 -3.849 1.00 0.00 H new ATOM 0 HA GLU A 34 21.009 22.980 -5.668 1.00 0.00 H new ATOM 0 HB2 GLU A 34 21.738 25.504 -5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 34 22.987 24.974 -4.547 1.00 0.00 H new ATOM 0 HG2 GLU A 34 24.235 24.181 -6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 34 22.919 23.178 -6.804 1.00 0.00 H new ATOM 589 N ALA A 35 21.802 22.580 -2.640 1.00 0.00 N ATOM 590 CA ALA A 35 22.459 21.717 -1.667 1.00 0.00 C ATOM 591 C ALA A 35 21.752 20.370 -1.562 1.00 0.00 C ATOM 592 O ALA A 35 21.833 19.694 -0.538 1.00 0.00 O ATOM 593 CB ALA A 35 22.507 22.397 -0.307 1.00 0.00 C ATOM 0 H ALA A 35 21.048 23.150 -2.257 1.00 0.00 H new ATOM 0 HA ALA A 35 23.479 21.537 -2.008 1.00 0.00 H new ATOM 0 HB1 ALA A 35 23.000 21.741 0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 35 23.063 23.331 -0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 35 21.492 22.606 0.031 1.00 0.00 H new ATOM 599 N ALA A 36 21.058 19.987 -2.629 1.00 0.00 N ATOM 600 CA ALA A 36 20.338 18.720 -2.657 1.00 0.00 C ATOM 601 C ALA A 36 20.208 18.194 -4.083 1.00 0.00 C ATOM 602 O ALA A 36 20.352 18.931 -5.058 1.00 0.00 O ATOM 603 CB ALA A 36 18.964 18.880 -2.024 1.00 0.00 C ATOM 0 H ALA A 36 20.979 20.536 -3.485 1.00 0.00 H new ATOM 0 HA ALA A 36 20.909 17.993 -2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 36 18.437 17.926 -2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 36 19.076 19.203 -0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 36 18.393 19.626 -2.577 1.00 0.00 H new ATOM 609 N PRO A 37 19.929 16.888 -4.209 1.00 0.00 N ATOM 610 CA PRO A 37 19.773 16.234 -5.512 1.00 0.00 C ATOM 611 C PRO A 37 18.504 16.676 -6.234 1.00 0.00 C ATOM 612 O PRO A 37 17.687 17.409 -5.679 1.00 0.00 O ATOM 613 CB PRO A 37 19.696 14.748 -5.156 1.00 0.00 C ATOM 614 CG PRO A 37 19.190 14.719 -3.756 1.00 0.00 C ATOM 615 CD PRO A 37 19.743 15.949 -3.090 1.00 0.00 C ATOM 0 HA PRO A 37 20.588 16.481 -6.193 1.00 0.00 H new ATOM 0 HB2 PRO A 37 19.026 14.214 -5.830 1.00 0.00 H new ATOM 0 HB3 PRO A 37 20.673 14.271 -5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 37 18.100 14.720 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 37 19.518 13.816 -3.241 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.055 16.345 -2.343 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.683 15.741 -2.579 1.00 0.00 H new ATOM 623 N GLU A 38 18.347 16.223 -7.474 1.00 0.00 N ATOM 624 CA GLU A 38 17.177 16.573 -8.271 1.00 0.00 C ATOM 625 C GLU A 38 15.892 16.146 -7.567 1.00 0.00 C ATOM 626 O GLU A 38 15.016 16.969 -7.301 1.00 0.00 O ATOM 627 CB GLU A 38 17.257 15.916 -9.651 1.00 0.00 C ATOM 628 CG GLU A 38 17.143 16.902 -10.802 1.00 0.00 C ATOM 629 CD GLU A 38 17.712 16.356 -12.097 1.00 0.00 C ATOM 630 OE1 GLU A 38 17.527 15.150 -12.365 1.00 0.00 O ATOM 631 OE2 GLU A 38 18.343 17.135 -12.842 1.00 0.00 O ATOM 0 H GLU A 38 19.014 15.614 -7.948 1.00 0.00 H new ATOM 0 HA GLU A 38 17.163 17.656 -8.392 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.203 15.380 -9.735 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.462 15.175 -9.738 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.095 17.161 -10.951 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.665 17.822 -10.540 1.00 0.00 H new ATOM 638 N GLU A 39 15.787 14.855 -7.270 1.00 0.00 N ATOM 639 CA GLU A 39 14.609 14.319 -6.599 1.00 0.00 C ATOM 640 C GLU A 39 14.273 15.137 -5.355 1.00 0.00 C ATOM 641 O GLU A 39 13.160 15.646 -5.214 1.00 0.00 O ATOM 642 CB GLU A 39 14.835 12.855 -6.214 1.00 0.00 C ATOM 643 CG GLU A 39 14.615 11.884 -7.362 1.00 0.00 C ATOM 644 CD GLU A 39 14.483 10.448 -6.893 1.00 0.00 C ATOM 645 OE1 GLU A 39 13.397 10.082 -6.397 1.00 0.00 O ATOM 646 OE2 GLU A 39 15.467 9.689 -7.022 1.00 0.00 O ATOM 0 H GLU A 39 16.503 14.161 -7.483 1.00 0.00 H new ATOM 0 HA GLU A 39 13.769 14.379 -7.291 1.00 0.00 H new ATOM 0 HB2 GLU A 39 15.852 12.739 -5.841 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.164 12.595 -5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.715 12.169 -7.907 1.00 0.00 H new ATOM 0 HG3 GLU A 39 15.448 11.959 -8.061 1.00 0.00 H new ATOM 653 N THR A 40 15.242 15.258 -4.453 1.00 0.00 N ATOM 654 CA THR A 40 15.050 16.011 -3.221 1.00 0.00 C ATOM 655 C THR A 40 14.647 17.452 -3.514 1.00 0.00 C ATOM 656 O THR A 40 13.769 18.007 -2.853 1.00 0.00 O ATOM 657 CB THR A 40 16.326 16.013 -2.358 1.00 0.00 C ATOM 658 OG1 THR A 40 16.666 14.674 -1.983 1.00 0.00 O ATOM 659 CG2 THR A 40 16.135 16.862 -1.111 1.00 0.00 C ATOM 0 H THR A 40 16.169 14.843 -4.553 1.00 0.00 H new ATOM 0 HA THR A 40 14.249 15.517 -2.671 1.00 0.00 H new ATOM 0 HB THR A 40 17.136 16.441 -2.948 1.00 0.00 H new ATOM 0 HG1 THR A 40 17.479 14.684 -1.436 1.00 0.00 H new ATOM 0 HG21 THR A 40 17.049 16.848 -0.518 1.00 0.00 H new ATOM 0 HG22 THR A 40 15.906 17.888 -1.401 1.00 0.00 H new ATOM 0 HG23 THR A 40 15.312 16.460 -0.520 1.00 0.00 H new ATOM 667 N ARG A 41 15.291 18.051 -4.510 1.00 0.00 N ATOM 668 CA ARG A 41 14.999 19.428 -4.890 1.00 0.00 C ATOM 669 C ARG A 41 13.533 19.584 -5.281 1.00 0.00 C ATOM 670 O ARG A 41 12.857 20.512 -4.836 1.00 0.00 O ATOM 671 CB ARG A 41 15.897 19.860 -6.051 1.00 0.00 C ATOM 672 CG ARG A 41 17.094 20.691 -5.619 1.00 0.00 C ATOM 673 CD ARG A 41 18.159 20.738 -6.703 1.00 0.00 C ATOM 674 NE ARG A 41 18.354 22.090 -7.221 1.00 0.00 N ATOM 675 CZ ARG A 41 17.561 22.652 -8.125 1.00 0.00 C ATOM 676 NH1 ARG A 41 16.524 21.983 -8.610 1.00 0.00 N ATOM 677 NH2 ARG A 41 17.803 23.887 -8.547 1.00 0.00 N ATOM 0 H ARG A 41 16.018 17.604 -5.068 1.00 0.00 H new ATOM 0 HA ARG A 41 15.197 20.067 -4.029 1.00 0.00 H new ATOM 0 HB2 ARG A 41 16.252 18.972 -6.575 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.305 20.435 -6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 41 16.769 21.704 -5.383 1.00 0.00 H new ATOM 0 HG3 ARG A 41 17.519 20.272 -4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 41 19.101 20.364 -6.302 1.00 0.00 H new ATOM 0 HD3 ARG A 41 17.875 20.074 -7.520 1.00 0.00 H new ATOM 0 HE ARG A 41 19.143 22.632 -6.869 1.00 0.00 H new ATOM 0 HH11 ARG A 41 16.334 21.034 -8.288 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.916 22.418 -9.305 1.00 0.00 H new ATOM 0 HH21 ARG A 41 18.599 24.406 -8.177 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.193 24.317 -9.242 1.00 0.00 H new ATOM 691 N ALA A 42 13.047 18.671 -6.116 1.00 0.00 N ATOM 692 CA ALA A 42 11.661 18.707 -6.565 1.00 0.00 C ATOM 693 C ALA A 42 10.699 18.563 -5.391 1.00 0.00 C ATOM 694 O ALA A 42 9.706 19.286 -5.296 1.00 0.00 O ATOM 695 CB ALA A 42 11.411 17.613 -7.592 1.00 0.00 C ATOM 0 H ALA A 42 13.593 17.897 -6.495 1.00 0.00 H new ATOM 0 HA ALA A 42 11.481 19.676 -7.031 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.372 17.651 -7.919 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.067 17.762 -8.450 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.615 16.640 -7.144 1.00 0.00 H new ATOM 701 N LEU A 43 10.999 17.626 -4.498 1.00 0.00 N ATOM 702 CA LEU A 43 10.160 17.387 -3.329 1.00 0.00 C ATOM 703 C LEU A 43 10.046 18.645 -2.474 1.00 0.00 C ATOM 704 O LEU A 43 8.944 19.096 -2.160 1.00 0.00 O ATOM 705 CB LEU A 43 10.731 16.239 -2.494 1.00 0.00 C ATOM 706 CG LEU A 43 10.274 14.833 -2.884 1.00 0.00 C ATOM 707 CD1 LEU A 43 10.957 13.789 -2.015 1.00 0.00 C ATOM 708 CD2 LEU A 43 8.761 14.714 -2.774 1.00 0.00 C ATOM 0 H LEU A 43 11.817 17.020 -4.561 1.00 0.00 H new ATOM 0 HA LEU A 43 9.163 17.115 -3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 43 11.819 16.276 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 43 10.466 16.409 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 43 10.558 14.655 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.619 12.795 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 43 12.037 13.858 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 43 10.705 13.965 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.454 13.707 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 43 8.454 14.913 -1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 43 8.290 15.436 -3.440 1.00 0.00 H new ATOM 720 N TYR A 44 11.190 19.208 -2.103 1.00 0.00 N ATOM 721 CA TYR A 44 11.218 20.414 -1.285 1.00 0.00 C ATOM 722 C TYR A 44 10.540 21.576 -2.003 1.00 0.00 C ATOM 723 O TYR A 44 9.639 22.216 -1.460 1.00 0.00 O ATOM 724 CB TYR A 44 12.661 20.787 -0.938 1.00 0.00 C ATOM 725 CG TYR A 44 13.344 19.787 -0.033 1.00 0.00 C ATOM 726 CD1 TYR A 44 12.639 18.724 0.518 1.00 0.00 C ATOM 727 CD2 TYR A 44 14.695 19.905 0.271 1.00 0.00 C ATOM 728 CE1 TYR A 44 13.259 17.809 1.347 1.00 0.00 C ATOM 729 CE2 TYR A 44 15.323 18.994 1.098 1.00 0.00 C ATOM 730 CZ TYR A 44 14.601 17.948 1.633 1.00 0.00 C ATOM 731 OH TYR A 44 15.223 17.037 2.457 1.00 0.00 O ATOM 0 H TYR A 44 12.110 18.848 -2.356 1.00 0.00 H new ATOM 0 HA TYR A 44 10.670 20.210 -0.365 1.00 0.00 H new ATOM 0 HB2 TYR A 44 13.235 20.881 -1.860 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.669 21.765 -0.456 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.588 18.611 0.294 1.00 0.00 H new ATOM 0 HD2 TYR A 44 15.264 20.723 -0.146 1.00 0.00 H new ATOM 0 HE1 TYR A 44 12.696 16.990 1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 44 16.374 19.100 1.324 1.00 0.00 H new ATOM 0 HH TYR A 44 16.168 17.277 2.556 1.00 0.00 H new ATOM 741 N ARG A 45 10.978 21.843 -3.229 1.00 0.00 N ATOM 742 CA ARG A 45 10.415 22.928 -4.023 1.00 0.00 C ATOM 743 C ARG A 45 8.918 22.723 -4.238 1.00 0.00 C ATOM 744 O ARG A 45 8.175 23.682 -4.448 1.00 0.00 O ATOM 745 CB ARG A 45 11.126 23.022 -5.374 1.00 0.00 C ATOM 746 CG ARG A 45 12.404 23.844 -5.333 1.00 0.00 C ATOM 747 CD ARG A 45 12.299 25.082 -6.211 1.00 0.00 C ATOM 748 NE ARG A 45 11.349 26.053 -5.676 1.00 0.00 N ATOM 749 CZ ARG A 45 11.278 27.314 -6.087 1.00 0.00 C ATOM 750 NH1 ARG A 45 12.096 27.754 -7.032 1.00 0.00 N ATOM 751 NH2 ARG A 45 10.386 28.138 -5.551 1.00 0.00 N ATOM 0 H ARG A 45 11.722 21.322 -3.694 1.00 0.00 H new ATOM 0 HA ARG A 45 10.563 23.859 -3.477 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.362 22.016 -5.722 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.445 23.460 -6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 45 12.613 24.142 -4.306 1.00 0.00 H new ATOM 0 HG3 ARG A 45 13.243 23.232 -5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.281 25.547 -6.301 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.992 24.789 -7.215 1.00 0.00 H new ATOM 0 HE ARG A 45 10.705 25.746 -4.947 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.783 27.124 -7.446 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.039 28.723 -7.345 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.755 27.803 -4.823 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.332 29.106 -5.867 1.00 0.00 H new ATOM 765 N GLU A 46 8.483 21.468 -4.184 1.00 0.00 N ATOM 766 CA GLU A 46 7.076 21.139 -4.374 1.00 0.00 C ATOM 767 C GLU A 46 6.250 21.556 -3.160 1.00 0.00 C ATOM 768 O GLU A 46 5.344 22.382 -3.267 1.00 0.00 O ATOM 769 CB GLU A 46 6.909 19.639 -4.627 1.00 0.00 C ATOM 770 CG GLU A 46 5.460 19.201 -4.756 1.00 0.00 C ATOM 771 CD GLU A 46 5.284 18.047 -5.724 1.00 0.00 C ATOM 772 OE1 GLU A 46 5.911 16.989 -5.509 1.00 0.00 O ATOM 773 OE2 GLU A 46 4.517 18.203 -6.698 1.00 0.00 O ATOM 0 H GLU A 46 9.085 20.663 -4.010 1.00 0.00 H new ATOM 0 HA GLU A 46 6.716 21.689 -5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.443 19.371 -5.539 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.375 19.087 -3.811 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.084 18.909 -3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.857 20.046 -5.090 1.00 0.00 H new ATOM 780 N TYR A 47 6.571 20.979 -2.008 1.00 0.00 N ATOM 781 CA TYR A 47 5.858 21.287 -0.774 1.00 0.00 C ATOM 782 C TYR A 47 6.081 22.740 -0.365 1.00 0.00 C ATOM 783 O TYR A 47 5.248 23.341 0.314 1.00 0.00 O ATOM 784 CB TYR A 47 6.313 20.354 0.349 1.00 0.00 C ATOM 785 CG TYR A 47 5.272 20.153 1.428 1.00 0.00 C ATOM 786 CD1 TYR A 47 4.316 19.151 1.319 1.00 0.00 C ATOM 787 CD2 TYR A 47 5.247 20.963 2.556 1.00 0.00 C ATOM 788 CE1 TYR A 47 3.363 18.964 2.301 1.00 0.00 C ATOM 789 CE2 TYR A 47 4.298 20.782 3.544 1.00 0.00 C ATOM 790 CZ TYR A 47 3.358 19.782 3.412 1.00 0.00 C ATOM 791 OH TYR A 47 2.411 19.598 4.393 1.00 0.00 O ATOM 0 H TYR A 47 7.320 20.295 -1.903 1.00 0.00 H new ATOM 0 HA TYR A 47 4.793 21.138 -0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.574 19.385 -0.078 1.00 0.00 H new ATOM 0 HB3 TYR A 47 7.219 20.758 0.801 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.318 18.507 0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.982 21.747 2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.626 18.182 2.200 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.293 21.421 4.415 1.00 0.00 H new ATOM 0 HH TYR A 47 2.547 20.256 5.107 1.00 0.00 H new ATOM 801 N ARG A 48 7.211 23.300 -0.785 1.00 0.00 N ATOM 802 CA ARG A 48 7.545 24.682 -0.463 1.00 0.00 C ATOM 803 C ARG A 48 6.723 25.651 -1.307 1.00 0.00 C ATOM 804 O ARG A 48 6.148 26.609 -0.790 1.00 0.00 O ATOM 805 CB ARG A 48 9.038 24.933 -0.687 1.00 0.00 C ATOM 806 CG ARG A 48 9.488 26.326 -0.278 1.00 0.00 C ATOM 807 CD ARG A 48 9.152 26.616 1.177 1.00 0.00 C ATOM 808 NE ARG A 48 9.594 25.544 2.065 1.00 0.00 N ATOM 809 CZ ARG A 48 9.283 25.482 3.355 1.00 0.00 C ATOM 810 NH1 ARG A 48 8.531 26.426 3.904 1.00 0.00 N ATOM 811 NH2 ARG A 48 9.723 24.475 4.097 1.00 0.00 N ATOM 0 H ARG A 48 7.911 22.818 -1.349 1.00 0.00 H new ATOM 0 HA ARG A 48 7.308 24.852 0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.610 24.195 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 48 9.270 24.780 -1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.563 26.421 -0.430 1.00 0.00 H new ATOM 0 HG3 ARG A 48 9.009 27.067 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.622 27.553 1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 48 8.075 26.752 1.280 1.00 0.00 H new ATOM 0 HE ARG A 48 10.174 24.802 1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 48 8.190 27.201 3.336 1.00 0.00 H new ATOM 0 HH12 ARG A 48 8.293 26.377 4.895 1.00 0.00 H new ATOM 0 HH21 ARG A 48 10.301 23.747 3.677 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.484 24.429 5.087 1.00 0.00 H new ATOM 825 N THR A 49 6.672 25.395 -2.611 1.00 0.00 N ATOM 826 CA THR A 49 5.922 26.245 -3.527 1.00 0.00 C ATOM 827 C THR A 49 4.425 26.167 -3.249 1.00 0.00 C ATOM 828 O THR A 49 3.710 27.164 -3.362 1.00 0.00 O ATOM 829 CB THR A 49 6.181 25.854 -4.995 1.00 0.00 C ATOM 830 OG1 THR A 49 7.562 26.051 -5.318 1.00 0.00 O ATOM 831 CG2 THR A 49 5.312 26.676 -5.935 1.00 0.00 C ATOM 0 H THR A 49 7.141 24.606 -3.056 1.00 0.00 H new ATOM 0 HA THR A 49 6.266 27.266 -3.364 1.00 0.00 H new ATOM 0 HB THR A 49 5.927 24.801 -5.118 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.107 25.389 -4.843 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.512 26.383 -6.965 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.261 26.501 -5.705 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.539 27.734 -5.808 1.00 0.00 H new ATOM 839 N LEU A 50 3.957 24.979 -2.883 1.00 0.00 N ATOM 840 CA LEU A 50 2.544 24.772 -2.587 1.00 0.00 C ATOM 841 C LEU A 50 2.175 25.383 -1.239 1.00 0.00 C ATOM 842 O LEU A 50 1.131 26.021 -1.099 1.00 0.00 O ATOM 843 CB LEU A 50 2.216 23.278 -2.590 1.00 0.00 C ATOM 844 CG LEU A 50 1.425 22.767 -3.794 1.00 0.00 C ATOM 845 CD1 LEU A 50 1.523 21.252 -3.894 1.00 0.00 C ATOM 846 CD2 LEU A 50 -0.030 23.204 -3.701 1.00 0.00 C ATOM 0 H LEU A 50 4.535 24.145 -2.784 1.00 0.00 H new ATOM 0 HA LEU A 50 1.959 25.268 -3.362 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.151 22.721 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.652 23.048 -1.686 1.00 0.00 H new ATOM 0 HG LEU A 50 1.856 23.199 -4.697 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.954 20.907 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.567 20.962 -4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.118 20.801 -2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.578 22.831 -4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.473 22.802 -2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.082 24.293 -3.680 1.00 0.00 H new ATOM 858 N LYS A 51 3.039 25.184 -0.249 1.00 0.00 N ATOM 859 CA LYS A 51 2.807 25.718 1.088 1.00 0.00 C ATOM 860 C LYS A 51 2.996 27.231 1.110 1.00 0.00 C ATOM 861 O LYS A 51 2.429 27.925 1.955 1.00 0.00 O ATOM 862 CB LYS A 51 3.754 25.059 2.094 1.00 0.00 C ATOM 863 CG LYS A 51 3.529 25.511 3.526 1.00 0.00 C ATOM 864 CD LYS A 51 4.689 25.115 4.424 1.00 0.00 C ATOM 865 CE LYS A 51 4.453 25.549 5.863 1.00 0.00 C ATOM 866 NZ LYS A 51 4.396 24.385 6.791 1.00 0.00 N ATOM 0 H LYS A 51 3.907 24.657 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 51 1.777 25.495 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.633 23.977 2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.783 25.279 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.401 26.593 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.607 25.072 3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.827 24.034 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.609 25.567 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 51 5.251 26.223 6.175 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.520 26.109 5.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.234 24.722 7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.619 23.754 6.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.296 23.865 6.751 1.00 0.00 H new ATOM 880 N ARG A 52 3.796 27.737 0.177 1.00 0.00 N ATOM 881 CA ARG A 52 4.060 29.168 0.090 1.00 0.00 C ATOM 882 C ARG A 52 2.966 29.875 -0.705 1.00 0.00 C ATOM 883 O ARG A 52 2.561 30.989 -0.371 1.00 0.00 O ATOM 884 CB ARG A 52 5.421 29.419 -0.561 1.00 0.00 C ATOM 885 CG ARG A 52 6.594 29.227 0.387 1.00 0.00 C ATOM 886 CD ARG A 52 6.549 30.222 1.537 1.00 0.00 C ATOM 887 NE ARG A 52 5.920 29.655 2.727 1.00 0.00 N ATOM 888 CZ ARG A 52 5.555 30.378 3.780 1.00 0.00 C ATOM 889 NH1 ARG A 52 5.755 31.689 3.790 1.00 0.00 N ATOM 890 NH2 ARG A 52 4.987 29.790 4.825 1.00 0.00 N ATOM 0 H ARG A 52 4.273 27.177 -0.530 1.00 0.00 H new ATOM 0 HA ARG A 52 4.069 29.572 1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.538 28.746 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.445 30.436 -0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.581 28.211 0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.529 29.344 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.562 30.541 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.001 31.111 1.226 1.00 0.00 H new ATOM 0 HE ARG A 52 5.752 28.649 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.190 32.145 2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.474 32.242 4.600 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.830 28.782 4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 52 4.707 30.346 5.633 1.00 0.00 H new ATOM 904 N THR A 53 2.491 29.220 -1.760 1.00 0.00 N ATOM 905 CA THR A 53 1.446 29.785 -2.604 1.00 0.00 C ATOM 906 C THR A 53 0.079 29.670 -1.938 1.00 0.00 C ATOM 907 O THR A 53 -0.797 30.511 -2.143 1.00 0.00 O ATOM 908 CB THR A 53 1.395 29.091 -3.977 1.00 0.00 C ATOM 909 OG1 THR A 53 0.541 29.821 -4.865 1.00 0.00 O ATOM 910 CG2 THR A 53 0.892 27.661 -3.843 1.00 0.00 C ATOM 0 H THR A 53 2.814 28.297 -2.050 1.00 0.00 H new ATOM 0 HA THR A 53 1.691 30.838 -2.747 1.00 0.00 H new ATOM 0 HB THR A 53 2.406 29.067 -4.384 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.516 29.373 -5.736 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.865 27.191 -4.826 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.561 27.100 -3.191 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.111 27.667 -3.416 1.00 0.00 H new ATOM 918 N THR A 54 -0.098 28.622 -1.139 1.00 0.00 N ATOM 919 CA THR A 54 -1.359 28.397 -0.443 1.00 0.00 C ATOM 920 C THR A 54 -1.503 29.333 0.751 1.00 0.00 C ATOM 921 O THR A 54 -2.613 29.609 1.205 1.00 0.00 O ATOM 922 CB THR A 54 -1.479 26.940 0.043 1.00 0.00 C ATOM 923 OG1 THR A 54 -2.821 26.674 0.468 1.00 0.00 O ATOM 924 CG2 THR A 54 -0.516 26.671 1.190 1.00 0.00 C ATOM 0 H THR A 54 0.616 27.916 -0.958 1.00 0.00 H new ATOM 0 HA THR A 54 -2.156 28.601 -1.158 1.00 0.00 H new ATOM 0 HB THR A 54 -1.224 26.281 -0.787 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.889 25.745 0.774 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.619 25.636 1.516 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.506 26.846 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.745 27.338 2.021 1.00 0.00 H new ATOM 932 N GLY A 55 -0.373 29.819 1.256 1.00 0.00 N ATOM 933 CA GLY A 55 -0.396 30.720 2.393 1.00 0.00 C ATOM 934 C GLY A 55 -0.264 29.989 3.715 1.00 0.00 C ATOM 935 O GLY A 55 0.416 30.460 4.626 1.00 0.00 O ATOM 0 H GLY A 55 0.558 29.605 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.416 31.441 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -1.328 31.286 2.386 1.00 0.00 H new ATOM 939 N GLN A 56 -0.916 28.836 3.819 1.00 0.00 N ATOM 940 CA GLN A 56 -0.870 28.041 5.040 1.00 0.00 C ATOM 941 C GLN A 56 0.228 26.985 4.961 1.00 0.00 C ATOM 942 O GLN A 56 0.904 26.853 3.939 1.00 0.00 O ATOM 943 CB GLN A 56 -2.222 27.370 5.289 1.00 0.00 C ATOM 944 CG GLN A 56 -2.798 27.655 6.667 1.00 0.00 C ATOM 945 CD GLN A 56 -4.071 28.475 6.608 1.00 0.00 C ATOM 946 OE1 GLN A 56 -5.012 28.132 5.892 1.00 0.00 O ATOM 947 NE2 GLN A 56 -4.108 29.566 7.364 1.00 0.00 N ATOM 0 H GLN A 56 -1.482 28.432 3.073 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.646 28.710 5.871 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -2.930 27.706 4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.112 26.293 5.166 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -3.001 26.712 7.174 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -2.056 28.185 7.264 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -3.305 29.813 7.943 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.939 30.157 7.366 1.00 0.00 H new TER 956 GLN A 56