USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 489 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 NoAdj-H: A 1 ARG H1 : A 1 ARG N : cyclic :(NH2R) USER MOD Set 1.1: A 25 THR OG1 : rot -124:sc= -0.712 USER MOD Set 1.2: A 27 SER OG : rot 115:sc= 0.531 USER MOD Single : A 1 ARG N :NH3+ -127:sc= -14! (180deg=-24!) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.04) USER MOD Single : A 33 GLN :FLIP amide:sc= -1.03! F(o=-2.5,f=-1!) USER MOD Single : A 40 LYS NZ :NH3+ 142:sc= 0.0399 (180deg=-3.17!) USER MOD Single : A 42 THR OG1 : rot 87:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.491 9.096 33.335 1.00 99.99 N ATOM 2 CA ARG A 1 15.679 8.645 31.972 1.00 0.00 C ATOM 3 C ARG A 1 16.817 7.632 31.908 1.00 0.00 C ATOM 4 O ARG A 1 16.669 6.551 31.336 1.00 0.00 O ATOM 5 CB ARG A 1 15.004 8.594 33.344 1.00 0.00 C ATOM 6 CG ARG A 1 13.921 9.645 33.527 1.00 0.00 C ATOM 7 CD ARG A 1 13.282 9.553 34.904 1.00 0.00 C ATOM 8 NE ARG A 1 12.244 10.562 35.094 1.00 0.00 N ATOM 9 CZ ARG A 1 11.306 10.491 36.036 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.273 9.463 36.876 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.398 11.452 36.141 1.00 0.00 N ATOM 0 H2 ARG A 1 14.495 8.973 33.607 1.00 99.99 H new ATOM 0 H3 ARG A 1 16.095 8.538 33.972 1.00 99.99 H new ATOM 0 HA ARG A 1 15.576 8.873 30.911 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.568 7.606 33.489 1.00 0.00 H new ATOM 0 HB3 ARG A 1 15.761 8.725 34.117 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.349 10.638 33.389 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.156 9.518 32.761 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.852 8.561 35.038 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.049 9.674 35.669 1.00 0.00 H new ATOM 0 HE ARG A 1 12.237 11.368 34.469 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.969 8.721 36.802 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.551 9.415 37.595 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.418 12.245 35.500 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.679 11.398 36.863 1.00 0.00 H new ATOM 27 N ARG A 2 17.954 7.988 32.497 1.00 0.00 N ATOM 28 CA ARG A 2 19.118 7.109 32.508 1.00 0.00 C ATOM 29 C ARG A 2 19.581 6.802 31.087 1.00 0.00 C ATOM 30 O ARG A 2 18.840 7.001 30.125 1.00 0.00 O ATOM 31 CB ARG A 2 18.795 5.809 33.244 1.00 0.00 C ATOM 32 CG ARG A 2 20.008 4.924 33.478 1.00 0.00 C ATOM 33 CD ARG A 2 19.835 4.057 34.715 1.00 0.00 C ATOM 34 NE ARG A 2 19.978 4.827 35.948 1.00 0.00 N ATOM 35 CZ ARG A 2 19.543 4.413 37.136 1.00 0.00 C ATOM 36 NH1 ARG A 2 18.936 3.239 37.256 1.00 0.00 N ATOM 37 NH2 ARG A 2 19.714 5.176 38.207 1.00 0.00 N ATOM 0 H ARG A 2 18.094 8.879 32.973 1.00 0.00 H new ATOM 0 HA ARG A 2 19.925 7.622 33.031 1.00 0.00 H new ATOM 0 HB2 ARG A 2 18.340 6.049 34.205 1.00 0.00 H new ATOM 0 HB3 ARG A 2 18.054 5.251 32.671 1.00 0.00 H new ATOM 0 HG2 ARG A 2 20.170 4.289 32.607 1.00 0.00 H new ATOM 0 HG3 ARG A 2 20.897 5.545 33.589 1.00 0.00 H new ATOM 0 HD2 ARG A 2 18.852 3.587 34.693 1.00 0.00 H new ATOM 0 HD3 ARG A 2 20.573 3.255 34.701 1.00 0.00 H new ATOM 0 HE ARG A 2 20.438 5.736 35.896 1.00 0.00 H new ATOM 0 HH11 ARG A 2 18.801 2.649 36.435 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.605 2.927 38.169 1.00 0.00 H new ATOM 0 HH21 ARG A 2 20.179 6.080 38.120 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.381 4.859 39.117 1.00 0.00 H new ATOM 51 N ARG A 3 20.812 6.316 30.963 1.00 0.00 N ATOM 52 CA ARG A 3 21.375 5.980 29.661 1.00 0.00 C ATOM 53 C ARG A 3 21.427 4.469 29.461 1.00 0.00 C ATOM 54 O ARG A 3 22.005 3.746 30.271 1.00 0.00 O ATOM 55 CB ARG A 3 22.778 6.573 29.520 1.00 0.00 C ATOM 56 CG ARG A 3 22.820 8.085 29.680 1.00 0.00 C ATOM 57 CD ARG A 3 24.094 8.536 30.376 1.00 0.00 C ATOM 58 NE ARG A 3 25.128 8.932 29.422 1.00 0.00 N ATOM 59 CZ ARG A 3 26.421 9.028 29.728 1.00 0.00 C ATOM 60 NH1 ARG A 3 26.841 8.760 30.958 1.00 0.00 N ATOM 61 NH2 ARG A 3 27.295 9.394 28.801 1.00 0.00 N ATOM 0 H ARG A 3 21.439 6.146 31.749 1.00 0.00 H new ATOM 0 HA ARG A 3 20.728 6.407 28.894 1.00 0.00 H new ATOM 0 HB2 ARG A 3 23.432 6.119 30.265 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.178 6.309 28.541 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.753 8.558 28.700 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.954 8.415 30.254 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.869 9.374 31.036 1.00 0.00 H new ATOM 0 HD3 ARG A 3 24.470 7.728 31.004 1.00 0.00 H new ATOM 0 HE ARG A 3 24.843 9.147 28.467 1.00 0.00 H new ATOM 0 HH11 ARG A 3 26.173 8.479 31.675 1.00 0.00 H new ATOM 0 HH12 ARG A 3 27.832 8.835 31.186 1.00 0.00 H new ATOM 0 HH21 ARG A 3 26.977 9.602 27.854 1.00 0.00 H new ATOM 0 HH22 ARG A 3 28.285 9.468 29.034 1.00 0.00 H new ATOM 75 N HIS A 4 20.820 3.999 28.376 1.00 0.00 N ATOM 76 CA HIS A 4 20.798 2.573 28.071 1.00 0.00 C ATOM 77 C HIS A 4 21.869 2.221 27.043 1.00 0.00 C ATOM 78 O HIS A 4 21.698 1.302 26.242 1.00 0.00 O ATOM 79 CB HIS A 4 19.418 2.163 27.550 1.00 0.00 C ATOM 80 CG HIS A 4 18.911 0.884 28.143 1.00 0.00 C ATOM 81 ND1 HIS A 4 19.565 -0.322 28.000 1.00 0.00 N ATOM 82 CD2 HIS A 4 17.809 0.627 28.886 1.00 0.00 C ATOM 83 CE1 HIS A 4 18.884 -1.265 28.627 1.00 0.00 C ATOM 84 NE2 HIS A 4 17.816 -0.716 29.174 1.00 0.00 N ATOM 0 H HIS A 4 20.337 4.584 27.694 1.00 0.00 H new ATOM 0 HA HIS A 4 21.008 2.026 28.990 1.00 0.00 H new ATOM 0 HB2 HIS A 4 18.706 2.960 27.763 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.464 2.059 26.466 1.00 0.00 H new ATOM 0 HD2 HIS A 4 17.063 1.344 29.195 1.00 0.00 H new ATOM 0 HE1 HIS A 4 19.156 -2.309 28.682 1.00 0.00 H new ATOM 0 HE2 HIS A 4 17.110 -1.209 29.722 1.00 0.00 H new ATOM 93 N ILE A 5 22.975 2.963 27.071 1.00 0.00 N ATOM 94 CA ILE A 5 24.082 2.738 26.144 1.00 0.00 C ATOM 95 C ILE A 5 23.752 3.270 24.755 1.00 0.00 C ATOM 96 O ILE A 5 24.440 4.150 24.237 1.00 0.00 O ATOM 97 CB ILE A 5 24.446 1.242 26.035 1.00 0.00 C ATOM 98 CG1 ILE A 5 24.485 0.596 27.424 1.00 0.00 C ATOM 99 CG2 ILE A 5 25.783 1.075 25.329 1.00 0.00 C ATOM 100 CD1 ILE A 5 23.475 -0.517 27.599 1.00 0.00 C ATOM 0 H ILE A 5 23.128 3.728 27.728 1.00 0.00 H new ATOM 0 HA ILE A 5 24.938 3.279 26.548 1.00 0.00 H new ATOM 0 HB ILE A 5 23.679 0.739 25.446 1.00 0.00 H new ATOM 0 HG12 ILE A 5 25.485 0.201 27.605 1.00 0.00 H new ATOM 0 HG13 ILE A 5 24.304 1.362 28.178 1.00 0.00 H new ATOM 0 HG21 ILE A 5 26.028 0.015 25.259 1.00 0.00 H new ATOM 0 HG22 ILE A 5 25.721 1.500 24.327 1.00 0.00 H new ATOM 0 HG23 ILE A 5 26.560 1.590 25.894 1.00 0.00 H new ATOM 0 HD11 ILE A 5 23.558 -0.929 28.605 1.00 0.00 H new ATOM 0 HD12 ILE A 5 22.470 -0.123 27.450 1.00 0.00 H new ATOM 0 HD13 ILE A 5 23.669 -1.302 26.868 1.00 0.00 H new ATOM 112 N VAL A 6 22.695 2.731 24.155 1.00 0.00 N ATOM 113 CA VAL A 6 22.271 3.150 22.824 1.00 0.00 C ATOM 114 C VAL A 6 22.081 4.663 22.753 1.00 0.00 C ATOM 115 O VAL A 6 21.478 5.267 23.640 1.00 0.00 O ATOM 116 CB VAL A 6 20.958 2.454 22.417 1.00 0.00 C ATOM 117 CG1 VAL A 6 19.819 2.869 23.337 1.00 0.00 C ATOM 118 CG2 VAL A 6 20.620 2.757 20.964 1.00 0.00 C ATOM 0 H VAL A 6 22.116 2.002 24.571 1.00 0.00 H new ATOM 0 HA VAL A 6 23.061 2.860 22.131 1.00 0.00 H new ATOM 0 HB VAL A 6 21.096 1.377 22.517 1.00 0.00 H new ATOM 0 HG11 VAL A 6 18.902 2.365 23.031 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.060 2.591 24.363 1.00 0.00 H new ATOM 0 HG13 VAL A 6 19.678 3.948 23.277 1.00 0.00 H new ATOM 0 HG21 VAL A 6 19.690 2.257 20.695 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.504 3.833 20.834 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.424 2.398 20.321 1.00 0.00 H new ATOM 128 N ARG A 7 22.600 5.269 21.690 1.00 0.00 N ATOM 129 CA ARG A 7 22.487 6.711 21.501 1.00 0.00 C ATOM 130 C ARG A 7 22.157 7.045 20.050 1.00 0.00 C ATOM 131 O ARG A 7 22.063 6.157 19.204 1.00 0.00 O ATOM 132 CB ARG A 7 23.789 7.403 21.911 1.00 0.00 C ATOM 133 CG ARG A 7 23.582 8.795 22.490 1.00 0.00 C ATOM 134 CD ARG A 7 24.034 8.877 23.942 1.00 0.00 C ATOM 135 NE ARG A 7 25.157 9.794 24.114 1.00 0.00 N ATOM 136 CZ ARG A 7 26.423 9.477 23.849 1.00 0.00 C ATOM 137 NH1 ARG A 7 26.730 8.267 23.396 1.00 0.00 N ATOM 138 NH2 ARG A 7 27.384 10.371 24.037 1.00 0.00 N ATOM 0 H ARG A 7 23.103 4.784 20.947 1.00 0.00 H new ATOM 0 HA ARG A 7 21.676 7.073 22.132 1.00 0.00 H new ATOM 0 HB2 ARG A 7 24.303 6.785 22.647 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.443 7.474 21.042 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.136 9.522 21.896 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.528 9.064 22.422 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.200 9.204 24.563 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.320 7.884 24.289 1.00 0.00 H new ATOM 0 HE ARG A 7 24.960 10.734 24.458 1.00 0.00 H new ATOM 0 HH11 ARG A 7 25.995 7.576 23.250 1.00 0.00 H new ATOM 0 HH12 ARG A 7 27.701 8.029 23.195 1.00 0.00 H new ATOM 0 HH21 ARG A 7 27.154 11.302 24.385 1.00 0.00 H new ATOM 0 HH22 ARG A 7 28.354 10.128 23.834 1.00 0.00 H new ATOM 152 N LYS A 8 21.984 8.333 19.770 1.00 0.00 N ATOM 153 CA LYS A 8 21.666 8.788 18.420 1.00 0.00 C ATOM 154 C LYS A 8 22.704 8.296 17.412 1.00 0.00 C ATOM 155 O LYS A 8 22.416 8.179 16.221 1.00 0.00 O ATOM 156 CB LYS A 8 21.584 10.315 18.382 1.00 0.00 C ATOM 157 CG LYS A 8 22.816 11.004 18.946 1.00 0.00 C ATOM 158 CD LYS A 8 23.052 12.351 18.281 1.00 0.00 C ATOM 159 CE LYS A 8 24.085 12.250 17.171 1.00 0.00 C ATOM 160 NZ LYS A 8 24.988 13.434 17.143 1.00 0.00 N ATOM 0 H LYS A 8 22.059 9.081 20.460 1.00 0.00 H new ATOM 0 HA LYS A 8 20.698 8.370 18.144 1.00 0.00 H new ATOM 0 HB2 LYS A 8 21.438 10.637 17.351 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.708 10.638 18.944 1.00 0.00 H new ATOM 0 HG2 LYS A 8 22.697 11.143 20.021 1.00 0.00 H new ATOM 0 HG3 LYS A 8 23.689 10.367 18.802 1.00 0.00 H new ATOM 0 HD2 LYS A 8 22.113 12.726 17.873 1.00 0.00 H new ATOM 0 HD3 LYS A 8 23.387 13.072 19.026 1.00 0.00 H new ATOM 0 HE2 LYS A 8 24.677 11.345 17.307 1.00 0.00 H new ATOM 0 HE3 LYS A 8 23.578 12.157 16.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 25.678 13.326 16.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 24.426 14.295 16.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 25.491 13.508 18.050 1.00 0.00 H new ATOM 174 N ARG A 9 23.911 8.011 17.895 1.00 0.00 N ATOM 175 CA ARG A 9 24.989 7.532 17.033 1.00 0.00 C ATOM 176 C ARG A 9 24.537 6.336 16.201 1.00 0.00 C ATOM 177 O ARG A 9 24.960 6.166 15.058 1.00 0.00 O ATOM 178 CB ARG A 9 26.210 7.151 17.872 1.00 0.00 C ATOM 179 CG ARG A 9 26.846 8.329 18.591 1.00 0.00 C ATOM 180 CD ARG A 9 27.625 7.880 19.819 1.00 0.00 C ATOM 181 NE ARG A 9 28.924 8.541 19.914 1.00 0.00 N ATOM 182 CZ ARG A 9 29.982 8.204 19.180 1.00 0.00 C ATOM 183 NH1 ARG A 9 29.898 7.218 18.295 1.00 0.00 N ATOM 184 NH2 ARG A 9 31.128 8.854 19.331 1.00 0.00 N ATOM 0 H ARG A 9 24.167 8.103 18.878 1.00 0.00 H new ATOM 0 HA ARG A 9 25.259 8.340 16.353 1.00 0.00 H new ATOM 0 HB2 ARG A 9 25.915 6.403 18.608 1.00 0.00 H new ATOM 0 HB3 ARG A 9 26.954 6.686 17.225 1.00 0.00 H new ATOM 0 HG2 ARG A 9 27.513 8.856 17.909 1.00 0.00 H new ATOM 0 HG3 ARG A 9 26.072 9.036 18.889 1.00 0.00 H new ATOM 0 HD2 ARG A 9 27.043 8.093 20.716 1.00 0.00 H new ATOM 0 HD3 ARG A 9 27.769 6.800 19.782 1.00 0.00 H new ATOM 0 HE ARG A 9 29.026 9.305 20.582 1.00 0.00 H new ATOM 0 HH11 ARG A 9 29.019 6.714 18.175 1.00 0.00 H new ATOM 0 HH12 ARG A 9 30.712 6.964 17.735 1.00 0.00 H new ATOM 0 HH21 ARG A 9 31.199 9.612 20.010 1.00 0.00 H new ATOM 0 HH22 ARG A 9 31.939 8.596 18.769 1.00 0.00 H new ATOM 198 N THR A 10 23.668 5.515 16.781 1.00 0.00 N ATOM 199 CA THR A 10 23.151 4.337 16.096 1.00 0.00 C ATOM 200 C THR A 10 21.938 4.708 15.251 1.00 0.00 C ATOM 201 O THR A 10 21.836 4.328 14.085 1.00 0.00 O ATOM 202 CB THR A 10 22.778 3.257 17.115 1.00 0.00 C ATOM 203 OG1 THR A 10 22.891 1.967 16.545 1.00 0.00 O ATOM 204 CG2 THR A 10 21.371 3.397 17.663 1.00 0.00 C ATOM 0 H THR A 10 23.307 5.645 17.726 1.00 0.00 H new ATOM 0 HA THR A 10 23.926 3.945 15.438 1.00 0.00 H new ATOM 0 HB THR A 10 23.481 3.390 17.937 1.00 0.00 H new ATOM 0 HG1 THR A 10 22.650 1.292 17.213 1.00 0.00 H new ATOM 0 HG21 THR A 10 21.178 2.598 18.378 1.00 0.00 H new ATOM 0 HG22 THR A 10 21.268 4.362 18.160 1.00 0.00 H new ATOM 0 HG23 THR A 10 20.654 3.333 16.845 1.00 0.00 H new ATOM 212 N LEU A 11 21.025 5.464 15.854 1.00 0.00 N ATOM 213 CA LEU A 11 19.817 5.903 15.170 1.00 0.00 C ATOM 214 C LEU A 11 20.162 6.641 13.881 1.00 0.00 C ATOM 215 O LEU A 11 19.312 6.814 13.007 1.00 0.00 O ATOM 216 CB LEU A 11 18.988 6.807 16.083 1.00 0.00 C ATOM 217 CG LEU A 11 18.111 6.074 17.100 1.00 0.00 C ATOM 218 CD1 LEU A 11 18.945 5.603 18.282 1.00 0.00 C ATOM 219 CD2 LEU A 11 16.977 6.972 17.570 1.00 0.00 C ATOM 0 H LEU A 11 21.101 5.785 16.819 1.00 0.00 H new ATOM 0 HA LEU A 11 19.230 5.020 14.917 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.664 7.471 16.621 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.350 7.436 15.463 1.00 0.00 H new ATOM 0 HG LEU A 11 17.678 5.199 16.615 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.305 5.084 18.995 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.722 4.924 17.931 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.406 6.463 18.768 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.363 6.435 18.293 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.390 7.865 18.038 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.364 7.260 16.716 1.00 0.00 H new ATOM 231 N ARG A 12 21.417 7.067 13.763 1.00 0.00 N ATOM 232 CA ARG A 12 21.868 7.772 12.577 1.00 0.00 C ATOM 233 C ARG A 12 21.939 6.827 11.381 1.00 0.00 C ATOM 234 O ARG A 12 21.981 7.269 10.232 1.00 0.00 O ATOM 235 CB ARG A 12 23.235 8.411 12.831 1.00 0.00 C ATOM 236 CG ARG A 12 23.172 9.916 13.045 1.00 0.00 C ATOM 237 CD ARG A 12 23.861 10.671 11.919 1.00 0.00 C ATOM 238 NE ARG A 12 23.386 12.049 11.813 1.00 0.00 N ATOM 239 CZ ARG A 12 23.681 13.004 12.692 1.00 0.00 C ATOM 240 NH1 ARG A 12 24.446 12.735 13.742 1.00 0.00 N ATOM 241 NH2 ARG A 12 23.208 14.231 12.521 1.00 0.00 N ATOM 0 H ARG A 12 22.135 6.934 14.475 1.00 0.00 H new ATOM 0 HA ARG A 12 21.148 8.558 12.349 1.00 0.00 H new ATOM 0 HB2 ARG A 12 23.687 7.946 13.707 1.00 0.00 H new ATOM 0 HB3 ARG A 12 23.889 8.200 11.985 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.131 10.231 13.111 1.00 0.00 H new ATOM 0 HG3 ARG A 12 23.643 10.169 13.995 1.00 0.00 H new ATOM 0 HD2 ARG A 12 24.938 10.671 12.088 1.00 0.00 H new ATOM 0 HD3 ARG A 12 23.686 10.154 10.976 1.00 0.00 H new ATOM 0 HE ARG A 12 22.794 12.293 11.019 1.00 0.00 H new ATOM 0 HH11 ARG A 12 24.811 11.793 13.879 1.00 0.00 H new ATOM 0 HH12 ARG A 12 24.669 13.471 14.412 1.00 0.00 H new ATOM 0 HH21 ARG A 12 22.618 14.443 11.716 1.00 0.00 H new ATOM 0 HH22 ARG A 12 23.434 14.963 13.194 1.00 0.00 H new ATOM 255 N ARG A 13 21.947 5.526 11.656 1.00 0.00 N ATOM 256 CA ARG A 13 22.007 4.525 10.601 1.00 0.00 C ATOM 257 C ARG A 13 20.685 4.475 9.839 1.00 0.00 C ATOM 258 O ARG A 13 20.662 4.240 8.631 1.00 0.00 O ATOM 259 CB ARG A 13 22.342 3.148 11.191 1.00 0.00 C ATOM 260 CG ARG A 13 21.148 2.419 11.795 1.00 0.00 C ATOM 261 CD ARG A 13 21.504 0.991 12.177 1.00 0.00 C ATOM 262 NE ARG A 13 21.389 0.078 11.042 1.00 0.00 N ATOM 263 CZ ARG A 13 21.703 -1.215 11.095 1.00 0.00 C ATOM 264 NH1 ARG A 13 22.150 -1.751 12.225 1.00 0.00 N ATOM 265 NH2 ARG A 13 21.569 -1.975 10.017 1.00 0.00 N ATOM 0 H ARG A 13 21.913 5.142 12.601 1.00 0.00 H new ATOM 0 HA ARG A 13 22.796 4.802 9.902 1.00 0.00 H new ATOM 0 HB2 ARG A 13 22.775 2.526 10.408 1.00 0.00 H new ATOM 0 HB3 ARG A 13 23.105 3.271 11.960 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.800 2.957 12.677 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.325 2.412 11.080 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.522 0.962 12.564 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.848 0.656 12.980 1.00 0.00 H new ATOM 0 HE ARG A 13 21.048 0.453 10.157 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.254 -1.172 13.058 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.389 -2.742 12.260 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.225 -1.569 9.147 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.810 -2.965 10.058 1.00 0.00 H new ATOM 279 N LEU A 14 19.589 4.700 10.556 1.00 0.00 N ATOM 280 CA LEU A 14 18.263 4.684 9.954 1.00 0.00 C ATOM 281 C LEU A 14 18.101 5.833 8.964 1.00 0.00 C ATOM 282 O LEU A 14 17.701 5.627 7.819 1.00 0.00 O ATOM 283 CB LEU A 14 17.185 4.772 11.036 1.00 0.00 C ATOM 284 CG LEU A 14 16.719 3.427 11.597 1.00 0.00 C ATOM 285 CD1 LEU A 14 17.561 3.030 12.800 1.00 0.00 C ATOM 286 CD2 LEU A 14 15.247 3.488 11.972 1.00 0.00 C ATOM 0 H LEU A 14 19.594 4.896 11.557 1.00 0.00 H new ATOM 0 HA LEU A 14 18.149 3.744 9.414 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.565 5.379 11.858 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.322 5.296 10.626 1.00 0.00 H new ATOM 0 HG LEU A 14 16.846 2.669 10.824 1.00 0.00 H new ATOM 0 HD11 LEU A 14 17.215 2.071 13.186 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.606 2.945 12.501 1.00 0.00 H new ATOM 0 HD13 LEU A 14 17.466 3.789 13.577 1.00 0.00 H new ATOM 0 HD21 LEU A 14 14.932 2.523 12.369 1.00 0.00 H new ATOM 0 HD22 LEU A 14 15.096 4.258 12.728 1.00 0.00 H new ATOM 0 HD23 LEU A 14 14.656 3.727 11.088 1.00 0.00 H new ATOM 298 N LEU A 15 18.414 7.047 9.413 1.00 0.00 N ATOM 299 CA LEU A 15 18.299 8.221 8.558 1.00 0.00 C ATOM 300 C LEU A 15 19.277 8.142 7.390 1.00 0.00 C ATOM 301 O LEU A 15 18.885 8.277 6.231 1.00 0.00 O ATOM 302 CB LEU A 15 18.532 9.506 9.358 1.00 0.00 C ATOM 303 CG LEU A 15 19.777 9.513 10.250 1.00 0.00 C ATOM 304 CD1 LEU A 15 20.905 10.293 9.591 1.00 0.00 C ATOM 305 CD2 LEU A 15 19.447 10.104 11.613 1.00 0.00 C ATOM 0 H LEU A 15 18.747 7.240 10.358 1.00 0.00 H new ATOM 0 HA LEU A 15 17.285 8.243 8.159 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.603 10.340 8.660 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.658 9.687 9.983 1.00 0.00 H new ATOM 0 HG LEU A 15 20.108 8.484 10.388 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.780 10.286 10.241 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.158 9.831 8.637 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.586 11.322 9.423 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.341 10.103 12.236 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.092 11.127 11.490 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.671 9.506 12.091 1.00 0.00 H new ATOM 317 N GLN A 16 20.550 7.923 7.701 1.00 0.00 N ATOM 318 CA GLN A 16 21.580 7.827 6.674 1.00 0.00 C ATOM 319 C GLN A 16 21.297 6.671 5.719 1.00 0.00 C ATOM 320 O GLN A 16 21.691 6.708 4.554 1.00 0.00 O ATOM 321 CB GLN A 16 22.957 7.646 7.317 1.00 0.00 C ATOM 322 CG GLN A 16 23.578 8.946 7.801 1.00 0.00 C ATOM 323 CD GLN A 16 25.068 8.821 8.052 1.00 0.00 C ATOM 324 OE1 GLN A 16 25.874 8.901 7.126 1.00 0.00 O ATOM 325 NE2 GLN A 16 25.441 8.625 9.312 1.00 0.00 N ATOM 0 H GLN A 16 20.893 7.809 8.655 1.00 0.00 H new ATOM 0 HA GLN A 16 21.571 8.755 6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.868 6.960 8.159 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.627 7.179 6.595 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.402 9.726 7.061 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.083 9.261 8.720 1.00 0.00 H new ATOM 0 HE21 GLN A 16 24.738 8.565 10.049 1.00 0.00 H new ATOM 0 HE22 GLN A 16 26.430 8.535 9.543 1.00 0.00 H new ATOM 334 N GLU A 17 20.614 5.647 6.220 1.00 0.00 N ATOM 335 CA GLU A 17 20.280 4.480 5.408 1.00 0.00 C ATOM 336 C GLU A 17 19.472 4.882 4.177 1.00 0.00 C ATOM 337 O GLU A 17 19.610 4.284 3.110 1.00 0.00 O ATOM 338 CB GLU A 17 19.493 3.463 6.240 1.00 0.00 C ATOM 339 CG GLU A 17 20.334 2.294 6.729 1.00 0.00 C ATOM 340 CD GLU A 17 19.934 0.978 6.091 1.00 0.00 C ATOM 341 OE1 GLU A 17 18.722 0.678 6.059 1.00 0.00 O ATOM 342 OE2 GLU A 17 20.833 0.249 5.623 1.00 0.00 O ATOM 0 H GLU A 17 20.281 5.600 7.183 1.00 0.00 H new ATOM 0 HA GLU A 17 21.212 4.024 5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.056 3.970 7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.666 3.080 5.642 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.384 2.493 6.515 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.240 2.212 7.812 1.00 0.00 H new ATOM 349 N ARG A 18 18.629 5.895 4.335 1.00 0.00 N ATOM 350 CA ARG A 18 17.797 6.376 3.238 1.00 0.00 C ATOM 351 C ARG A 18 18.652 6.929 2.103 1.00 0.00 C ATOM 352 O ARG A 18 18.503 6.528 0.948 1.00 0.00 O ATOM 353 CB ARG A 18 16.837 7.458 3.738 1.00 0.00 C ATOM 354 CG ARG A 18 16.151 7.109 5.053 1.00 0.00 C ATOM 355 CD ARG A 18 15.557 5.709 5.026 1.00 0.00 C ATOM 356 NE ARG A 18 14.170 5.694 5.482 1.00 0.00 N ATOM 357 CZ ARG A 18 13.539 4.600 5.902 1.00 0.00 C ATOM 358 NH1 ARG A 18 14.165 3.430 5.922 1.00 0.00 N ATOM 359 NH2 ARG A 18 12.277 4.675 6.303 1.00 0.00 N ATOM 0 H ARG A 18 18.503 6.400 5.212 1.00 0.00 H new ATOM 0 HA ARG A 18 17.222 5.532 2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 18 17.388 8.390 3.862 1.00 0.00 H new ATOM 0 HB3 ARG A 18 16.076 7.636 2.978 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.870 7.183 5.869 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.363 7.834 5.256 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.609 5.313 4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 18 16.153 5.050 5.657 1.00 0.00 H new ATOM 0 HE ARG A 18 13.654 6.574 5.478 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.135 3.365 5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.676 2.595 6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.790 5.571 6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.793 3.837 6.625 1.00 0.00 H new ATOM 373 N GLU A 19 19.545 7.856 2.440 1.00 0.00 N ATOM 374 CA GLU A 19 20.431 8.477 1.456 1.00 0.00 C ATOM 375 C GLU A 19 19.689 9.504 0.596 1.00 0.00 C ATOM 376 O GLU A 19 20.286 10.136 -0.276 1.00 0.00 O ATOM 377 CB GLU A 19 21.073 7.416 0.556 1.00 0.00 C ATOM 378 CG GLU A 19 21.609 6.215 1.317 1.00 0.00 C ATOM 379 CD GLU A 19 22.908 5.690 0.738 1.00 0.00 C ATOM 380 OE1 GLU A 19 22.939 5.387 -0.473 1.00 0.00 O ATOM 381 OE2 GLU A 19 23.895 5.583 1.496 1.00 0.00 O ATOM 0 H GLU A 19 19.675 8.196 3.393 1.00 0.00 H new ATOM 0 HA GLU A 19 21.213 8.997 2.010 1.00 0.00 H new ATOM 0 HB2 GLU A 19 20.336 7.075 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 19 21.888 7.873 -0.005 1.00 0.00 H new ATOM 0 HG2 GLU A 19 21.766 6.491 2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 19 20.863 5.420 1.306 1.00 0.00 H new ATOM 388 N LEU A 20 18.392 9.674 0.848 1.00 0.00 N ATOM 389 CA LEU A 20 17.586 10.628 0.094 1.00 0.00 C ATOM 390 C LEU A 20 16.521 11.256 0.988 1.00 0.00 C ATOM 391 O LEU A 20 16.619 12.423 1.363 1.00 0.00 O ATOM 392 CB LEU A 20 16.921 9.940 -1.101 1.00 0.00 C ATOM 393 CG LEU A 20 17.883 9.429 -2.177 1.00 0.00 C ATOM 394 CD1 LEU A 20 17.795 7.915 -2.302 1.00 0.00 C ATOM 395 CD2 LEU A 20 17.588 10.090 -3.516 1.00 0.00 C ATOM 0 H LEU A 20 17.879 9.164 1.567 1.00 0.00 H new ATOM 0 HA LEU A 20 18.246 11.415 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.332 9.100 -0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 20 16.225 10.641 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 20 18.898 9.691 -1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.486 7.573 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.057 7.455 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.779 7.631 -2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.282 9.714 -4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.566 9.860 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.704 11.170 -3.422 1.00 0.00 H new ATOM 407 N VAL A 21 15.504 10.468 1.325 1.00 0.00 N ATOM 408 CA VAL A 21 14.419 10.940 2.174 1.00 0.00 C ATOM 409 C VAL A 21 13.761 9.778 2.912 1.00 0.00 C ATOM 410 O VAL A 21 13.797 9.709 4.140 1.00 0.00 O ATOM 411 CB VAL A 21 13.347 11.689 1.358 1.00 0.00 C ATOM 412 CG1 VAL A 21 12.304 12.304 2.279 1.00 0.00 C ATOM 413 CG2 VAL A 21 13.989 12.754 0.482 1.00 0.00 C ATOM 0 H VAL A 21 15.410 9.499 1.022 1.00 0.00 H new ATOM 0 HA VAL A 21 14.857 11.629 2.896 1.00 0.00 H new ATOM 0 HB VAL A 21 12.846 10.971 0.709 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.556 12.828 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.820 11.517 2.858 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.787 13.008 2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.216 13.272 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.519 13.470 1.110 1.00 0.00 H new ATOM 0 HG23 VAL A 21 14.692 12.284 -0.206 1.00 0.00 H new ATOM 423 N GLU A 22 13.162 8.866 2.152 1.00 0.00 N ATOM 424 CA GLU A 22 12.496 7.704 2.730 1.00 0.00 C ATOM 425 C GLU A 22 12.173 6.668 1.653 1.00 0.00 C ATOM 426 O GLU A 22 11.007 6.433 1.335 1.00 0.00 O ATOM 427 CB GLU A 22 11.213 8.133 3.451 1.00 0.00 C ATOM 428 CG GLU A 22 11.360 8.213 4.962 1.00 0.00 C ATOM 429 CD GLU A 22 10.026 8.330 5.673 1.00 0.00 C ATOM 430 OE1 GLU A 22 9.403 9.410 5.592 1.00 0.00 O ATOM 431 OE2 GLU A 22 9.605 7.342 6.310 1.00 0.00 O ATOM 0 H GLU A 22 13.124 8.910 1.134 1.00 0.00 H new ATOM 0 HA GLU A 22 13.173 7.247 3.452 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.902 9.107 3.073 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.417 7.428 3.209 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.881 7.325 5.320 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.980 9.072 5.218 1.00 0.00 H new ATOM 438 N PRO A 23 13.207 6.031 1.075 1.00 0.00 N ATOM 439 CA PRO A 23 13.022 5.019 0.031 1.00 0.00 C ATOM 440 C PRO A 23 12.264 3.791 0.534 1.00 0.00 C ATOM 441 O PRO A 23 11.768 2.991 -0.260 1.00 0.00 O ATOM 442 CB PRO A 23 14.452 4.640 -0.374 1.00 0.00 C ATOM 443 CG PRO A 23 15.311 5.064 0.768 1.00 0.00 C ATOM 444 CD PRO A 23 14.630 6.249 1.392 1.00 0.00 C ATOM 0 HA PRO A 23 12.424 5.402 -0.796 1.00 0.00 H new ATOM 0 HB2 PRO A 23 14.539 3.569 -0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.746 5.143 -1.295 1.00 0.00 H new ATOM 0 HG2 PRO A 23 15.424 4.256 1.490 1.00 0.00 H new ATOM 0 HG3 PRO A 23 16.312 5.327 0.425 1.00 0.00 H new ATOM 0 HD2 PRO A 23 14.800 6.290 2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 23 14.995 7.188 0.976 1.00 0.00 H new ATOM 452 N LEU A 24 12.172 3.649 1.854 1.00 0.00 N ATOM 453 CA LEU A 24 11.467 2.520 2.454 1.00 0.00 C ATOM 454 C LEU A 24 10.001 2.867 2.680 1.00 0.00 C ATOM 455 O LEU A 24 9.524 2.895 3.815 1.00 0.00 O ATOM 456 CB LEU A 24 12.120 2.121 3.780 1.00 0.00 C ATOM 457 CG LEU A 24 13.547 1.585 3.666 1.00 0.00 C ATOM 458 CD1 LEU A 24 13.582 0.340 2.793 1.00 0.00 C ATOM 459 CD2 LEU A 24 14.469 2.656 3.108 1.00 0.00 C ATOM 0 H LEU A 24 12.576 4.300 2.527 1.00 0.00 H new ATOM 0 HA LEU A 24 11.527 1.676 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 24 12.126 2.989 4.439 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.501 1.362 4.258 1.00 0.00 H new ATOM 0 HG LEU A 24 13.896 1.313 4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 24 14.606 -0.027 2.724 1.00 0.00 H new ATOM 0 HD12 LEU A 24 12.949 -0.431 3.233 1.00 0.00 H new ATOM 0 HD13 LEU A 24 13.216 0.584 1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 24 15.482 2.261 3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 24 14.122 2.956 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.466 3.521 3.772 1.00 0.00 H new ATOM 471 N THR A 25 9.292 3.140 1.591 1.00 0.00 N ATOM 472 CA THR A 25 7.882 3.497 1.667 1.00 0.00 C ATOM 473 C THR A 25 6.999 2.364 1.157 1.00 0.00 C ATOM 474 O THR A 25 7.401 1.595 0.283 1.00 0.00 O ATOM 475 CB THR A 25 7.619 4.771 0.867 1.00 0.00 C ATOM 476 OG1 THR A 25 6.233 4.939 0.622 1.00 0.00 O ATOM 477 CG2 THR A 25 8.338 4.804 -0.466 1.00 0.00 C ATOM 0 H THR A 25 9.672 3.121 0.644 1.00 0.00 H new ATOM 0 HA THR A 25 7.633 3.674 2.713 1.00 0.00 H new ATOM 0 HB THR A 25 8.006 5.582 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.078 5.017 -0.343 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.107 5.736 -0.981 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.413 4.738 -0.301 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.012 3.962 -1.076 1.00 0.00 H new ATOM 485 N PRO A 26 5.778 2.242 1.704 1.00 0.00 N ATOM 486 CA PRO A 26 4.838 1.192 1.305 1.00 0.00 C ATOM 487 C PRO A 26 4.305 1.389 -0.111 1.00 0.00 C ATOM 488 O PRO A 26 3.944 0.426 -0.787 1.00 0.00 O ATOM 489 CB PRO A 26 3.707 1.314 2.328 1.00 0.00 C ATOM 490 CG PRO A 26 3.774 2.720 2.815 1.00 0.00 C ATOM 491 CD PRO A 26 5.223 3.114 2.758 1.00 0.00 C ATOM 0 HA PRO A 26 5.312 0.210 1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.740 1.100 1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.838 0.607 3.147 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.167 3.377 2.192 1.00 0.00 H new ATOM 0 HG3 PRO A 26 3.389 2.799 3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.342 4.169 2.510 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.720 2.953 3.715 1.00 0.00 H new ATOM 499 N SER A 27 4.260 2.640 -0.555 1.00 0.00 N ATOM 500 CA SER A 27 3.772 2.958 -1.892 1.00 0.00 C ATOM 501 C SER A 27 4.828 2.639 -2.947 1.00 0.00 C ATOM 502 O SER A 27 4.752 1.614 -3.625 1.00 0.00 O ATOM 503 CB SER A 27 3.375 4.433 -1.976 1.00 0.00 C ATOM 504 OG SER A 27 4.458 5.274 -1.623 1.00 0.00 O ATOM 0 H SER A 27 4.555 3.450 -0.010 1.00 0.00 H new ATOM 0 HA SER A 27 2.894 2.343 -2.087 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.044 4.667 -2.988 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.531 4.624 -1.313 1.00 0.00 H new ATOM 0 HG SER A 27 4.730 5.802 -2.403 1.00 0.00 H new ATOM 510 N GLY A 28 5.811 3.525 -3.081 1.00 0.00 N ATOM 511 CA GLY A 28 6.865 3.320 -4.056 1.00 0.00 C ATOM 512 C GLY A 28 7.527 4.618 -4.465 1.00 0.00 C ATOM 513 O GLY A 28 6.852 5.621 -4.693 1.00 0.00 O ATOM 0 H GLY A 28 5.895 4.380 -2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.615 2.647 -3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.451 2.832 -4.938 1.00 0.00 H new ATOM 517 N GLU A 29 8.855 4.602 -4.555 1.00 0.00 N ATOM 518 CA GLU A 29 9.616 5.790 -4.937 1.00 0.00 C ATOM 519 C GLU A 29 9.693 6.785 -3.780 1.00 0.00 C ATOM 520 O GLU A 29 10.783 7.161 -3.347 1.00 0.00 O ATOM 521 CB GLU A 29 8.995 6.459 -6.168 1.00 0.00 C ATOM 522 CG GLU A 29 9.982 6.675 -7.306 1.00 0.00 C ATOM 523 CD GLU A 29 9.671 5.816 -8.517 1.00 0.00 C ATOM 524 OE1 GLU A 29 8.479 5.690 -8.865 1.00 0.00 O ATOM 525 OE2 GLU A 29 10.621 5.272 -9.118 1.00 0.00 O ATOM 0 H GLU A 29 9.427 3.779 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 29 10.628 5.472 -5.186 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.168 5.846 -6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.574 7.421 -5.875 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.971 7.725 -7.597 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.990 6.452 -6.956 1.00 0.00 H new ATOM 532 N ALA A 30 8.534 7.209 -3.286 1.00 0.00 N ATOM 533 CA ALA A 30 8.479 8.159 -2.181 1.00 0.00 C ATOM 534 C ALA A 30 7.118 8.121 -1.489 1.00 0.00 C ATOM 535 O ALA A 30 6.095 7.879 -2.130 1.00 0.00 O ATOM 536 CB ALA A 30 8.780 9.566 -2.681 1.00 0.00 C ATOM 0 H ALA A 30 7.622 6.910 -3.633 1.00 0.00 H new ATOM 0 HA ALA A 30 9.236 7.874 -1.450 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.736 10.266 -1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.776 9.590 -3.122 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.043 9.850 -3.432 1.00 0.00 H new ATOM 542 N PRO A 31 7.085 8.359 -0.166 1.00 0.00 N ATOM 543 CA PRO A 31 5.838 8.349 0.607 1.00 0.00 C ATOM 544 C PRO A 31 4.823 9.360 0.082 1.00 0.00 C ATOM 545 O PRO A 31 3.634 9.062 -0.024 1.00 0.00 O ATOM 546 CB PRO A 31 6.283 8.731 2.023 1.00 0.00 C ATOM 547 CG PRO A 31 7.738 8.418 2.069 1.00 0.00 C ATOM 548 CD PRO A 31 8.255 8.655 0.680 1.00 0.00 C ATOM 0 HA PRO A 31 5.338 7.382 0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.100 9.787 2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.734 8.165 2.775 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.251 9.054 2.790 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.906 7.386 2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.599 9.681 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.097 8.003 0.446 1.00 0.00 H new ATOM 556 N ASN A 32 5.302 10.562 -0.231 1.00 0.00 N ATOM 557 CA ASN A 32 4.445 11.637 -0.734 1.00 0.00 C ATOM 558 C ASN A 32 3.438 11.130 -1.768 1.00 0.00 C ATOM 559 O ASN A 32 2.240 11.390 -1.655 1.00 0.00 O ATOM 560 CB ASN A 32 5.301 12.750 -1.343 1.00 0.00 C ATOM 561 CG ASN A 32 5.193 14.050 -0.572 1.00 0.00 C ATOM 562 OD1 ASN A 32 6.200 14.690 -0.266 1.00 0.00 O ATOM 563 ND2 ASN A 32 3.967 14.448 -0.250 1.00 0.00 N ATOM 0 H ASN A 32 6.285 10.818 -0.145 1.00 0.00 H new ATOM 0 HA ASN A 32 3.881 12.029 0.112 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.343 12.431 -1.368 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.994 12.917 -2.376 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.832 15.315 0.271 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.160 13.887 -0.524 1.00 0.00 H new ATOM 570 N GLN A 33 3.925 10.409 -2.776 1.00 0.00 N ATOM 571 CA GLN A 33 3.053 9.880 -3.821 1.00 0.00 C ATOM 572 C GLN A 33 1.927 9.042 -3.226 1.00 0.00 C ATOM 573 O GLN A 33 0.864 8.898 -3.831 1.00 0.00 O ATOM 574 CB GLN A 33 3.848 9.054 -4.827 1.00 0.00 C ATOM 575 CG GLN A 33 4.400 7.756 -4.259 1.00 0.00 C ATOM 576 CD GLN A 33 3.887 6.532 -4.992 1.00 0.00 C ATOM 577 OE1 GLN A 33 2.635 6.171 -4.736 1.00 0.00 O flip ATOM 578 NE2 GLN A 33 4.608 5.916 -5.778 1.00 0.00 N flip ATOM 0 H GLN A 33 4.912 10.179 -2.891 1.00 0.00 H new ATOM 0 HA GLN A 33 2.610 10.729 -4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.209 8.823 -5.679 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.676 9.656 -5.203 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.489 7.776 -4.310 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.132 7.682 -3.205 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.564 6.229 -5.945 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.249 5.093 -6.262 1.00 0.00 H new ATOM 587 N ALA A 34 2.151 8.516 -2.027 1.00 0.00 N ATOM 588 CA ALA A 34 1.137 7.727 -1.351 1.00 0.00 C ATOM 589 C ALA A 34 -0.013 8.635 -0.963 1.00 0.00 C ATOM 590 O ALA A 34 -1.136 8.468 -1.434 1.00 0.00 O ATOM 591 CB ALA A 34 1.720 7.041 -0.125 1.00 0.00 C ATOM 0 H ALA A 34 3.023 8.623 -1.508 1.00 0.00 H new ATOM 0 HA ALA A 34 0.773 6.949 -2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.944 6.455 0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.534 6.383 -0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.100 7.793 0.566 1.00 0.00 H new ATOM 597 N LEU A 35 0.291 9.625 -0.127 1.00 0.00 N ATOM 598 CA LEU A 35 -0.704 10.597 0.301 1.00 0.00 C ATOM 599 C LEU A 35 -1.211 11.380 -0.905 1.00 0.00 C ATOM 600 O LEU A 35 -2.338 11.877 -0.913 1.00 0.00 O ATOM 601 CB LEU A 35 -0.108 11.563 1.328 1.00 0.00 C ATOM 602 CG LEU A 35 0.841 10.927 2.349 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.182 11.645 2.351 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.222 10.950 3.740 1.00 0.00 C ATOM 0 H LEU A 35 1.220 9.773 0.266 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.533 10.063 0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.430 12.347 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.924 12.045 1.866 1.00 0.00 H new ATOM 0 HG LEU A 35 1.007 9.888 2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.843 11.179 3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.632 11.578 1.361 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.033 12.693 2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.910 10.494 4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.026 11.981 4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.714 10.391 3.731 1.00 0.00 H new ATOM 616 N LEU A 36 -0.355 11.494 -1.918 1.00 0.00 N ATOM 617 CA LEU A 36 -0.690 12.222 -3.132 1.00 0.00 C ATOM 618 C LEU A 36 -1.898 11.613 -3.844 1.00 0.00 C ATOM 619 O LEU A 36 -2.809 12.334 -4.243 1.00 0.00 O ATOM 620 CB LEU A 36 0.519 12.280 -4.071 1.00 0.00 C ATOM 621 CG LEU A 36 1.119 13.675 -4.262 1.00 0.00 C ATOM 622 CD1 LEU A 36 1.648 14.212 -2.942 1.00 0.00 C ATOM 623 CD2 LEU A 36 2.223 13.640 -5.308 1.00 0.00 C ATOM 0 H LEU A 36 0.581 11.088 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.961 13.238 -2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.293 11.617 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.223 11.891 -5.045 1.00 0.00 H new ATOM 0 HG LEU A 36 0.334 14.344 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.071 15.205 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.833 14.273 -2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.420 13.544 -2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.639 14.640 -5.432 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.009 12.957 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.813 13.297 -6.258 1.00 0.00 H new ATOM 635 N ARG A 37 -1.891 10.298 -4.054 1.00 0.00 N ATOM 636 CA ARG A 37 -2.988 9.646 -4.765 1.00 0.00 C ATOM 637 C ARG A 37 -3.915 8.850 -3.850 1.00 0.00 C ATOM 638 O ARG A 37 -4.977 8.419 -4.290 1.00 0.00 O ATOM 639 CB ARG A 37 -2.430 8.738 -5.863 1.00 0.00 C ATOM 640 CG ARG A 37 -1.715 7.505 -5.333 1.00 0.00 C ATOM 641 CD ARG A 37 -2.635 6.295 -5.308 1.00 0.00 C ATOM 642 NE ARG A 37 -3.089 5.924 -6.646 1.00 0.00 N ATOM 643 CZ ARG A 37 -2.328 5.299 -7.541 1.00 0.00 C ATOM 644 NH1 ARG A 37 -1.074 4.975 -7.246 1.00 0.00 N ATOM 645 NH2 ARG A 37 -2.821 4.995 -8.734 1.00 0.00 N ATOM 0 H ARG A 37 -1.148 9.670 -3.746 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.592 10.441 -5.203 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.247 8.422 -6.511 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.738 9.312 -6.479 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.847 7.290 -5.956 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.344 7.702 -4.327 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.113 5.452 -4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.499 6.509 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.046 6.158 -6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.690 5.205 -6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.495 4.496 -7.936 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.784 5.240 -8.966 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.238 4.516 -9.420 1.00 0.00 H new ATOM 659 N ILE A 38 -3.546 8.647 -2.590 1.00 0.00 N ATOM 660 CA ILE A 38 -4.421 7.893 -1.699 1.00 0.00 C ATOM 661 C ILE A 38 -5.594 8.741 -1.220 1.00 0.00 C ATOM 662 O ILE A 38 -6.746 8.340 -1.337 1.00 0.00 O ATOM 663 CB ILE A 38 -3.677 7.326 -0.471 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.628 6.477 0.372 1.00 0.00 C ATOM 665 CG2 ILE A 38 -3.093 8.445 0.369 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.632 5.012 -0.005 1.00 0.00 C ATOM 0 H ILE A 38 -2.677 8.981 -2.172 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.792 7.056 -2.291 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.858 6.700 -0.824 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.352 6.572 1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.639 6.872 0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.574 8.022 1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.390 9.022 -0.232 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.895 9.097 0.715 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.330 4.473 0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.938 4.905 -1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.631 4.601 0.123 1.00 0.00 H new ATOM 678 N LEU A 39 -5.304 9.913 -0.682 1.00 0.00 N ATOM 679 CA LEU A 39 -6.353 10.788 -0.187 1.00 0.00 C ATOM 680 C LEU A 39 -7.262 11.262 -1.316 1.00 0.00 C ATOM 681 O LEU A 39 -8.373 11.720 -1.069 1.00 0.00 O ATOM 682 CB LEU A 39 -5.743 11.992 0.530 1.00 0.00 C ATOM 683 CG LEU A 39 -5.447 11.780 2.016 1.00 0.00 C ATOM 684 CD1 LEU A 39 -4.789 13.016 2.610 1.00 0.00 C ATOM 685 CD2 LEU A 39 -6.724 11.439 2.769 1.00 0.00 C ATOM 0 H LEU A 39 -4.358 10.279 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.957 10.217 0.517 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.816 12.264 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.422 12.839 0.428 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.756 10.943 2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.586 12.847 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.853 13.216 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.456 13.871 2.501 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.496 11.291 3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.438 12.256 2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.155 10.525 2.360 1.00 0.00 H new ATOM 697 N LYS A 40 -6.779 11.179 -2.554 1.00 0.00 N ATOM 698 CA LYS A 40 -7.557 11.633 -3.705 1.00 0.00 C ATOM 699 C LYS A 40 -8.251 10.477 -4.405 1.00 0.00 C ATOM 700 O LYS A 40 -9.388 10.603 -4.863 1.00 0.00 O ATOM 701 CB LYS A 40 -6.643 12.365 -4.688 1.00 0.00 C ATOM 702 CG LYS A 40 -6.286 13.784 -4.268 1.00 0.00 C ATOM 703 CD LYS A 40 -5.908 13.878 -2.792 1.00 0.00 C ATOM 704 CE LYS A 40 -4.409 13.755 -2.581 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.641 14.621 -3.521 1.00 0.00 N ATOM 0 H LYS A 40 -5.859 10.804 -2.785 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.329 12.312 -3.343 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.724 11.791 -4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.129 12.398 -5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.455 14.142 -4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.132 14.442 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.254 14.830 -2.389 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.418 13.092 -2.236 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.164 14.027 -1.554 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.108 12.716 -2.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.820 15.026 -3.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.314 14.053 -4.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.252 15.389 -3.863 1.00 0.00 H new ATOM 719 N GLU A 41 -7.563 9.352 -4.481 1.00 0.00 N ATOM 720 CA GLU A 41 -8.113 8.165 -5.120 1.00 0.00 C ATOM 721 C GLU A 41 -8.784 7.266 -4.101 1.00 0.00 C ATOM 722 O GLU A 41 -9.391 6.254 -4.451 1.00 0.00 O ATOM 723 CB GLU A 41 -7.004 7.398 -5.817 1.00 0.00 C ATOM 724 CG GLU A 41 -6.122 8.268 -6.679 1.00 0.00 C ATOM 725 CD GLU A 41 -6.407 8.114 -8.159 1.00 0.00 C ATOM 726 OE1 GLU A 41 -5.968 7.104 -8.747 1.00 0.00 O ATOM 727 OE2 GLU A 41 -7.072 9.005 -8.732 1.00 0.00 O ATOM 0 H GLU A 41 -6.621 9.233 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.858 8.482 -5.850 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.389 6.901 -5.067 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.446 6.617 -6.435 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.260 9.311 -6.394 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.078 8.021 -6.488 1.00 0.00 H new ATOM 734 N THR A 42 -8.655 7.633 -2.840 1.00 0.00 N ATOM 735 CA THR A 42 -9.230 6.861 -1.766 1.00 0.00 C ATOM 736 C THR A 42 -9.928 7.766 -0.752 1.00 0.00 C ATOM 737 O THR A 42 -10.300 7.325 0.334 1.00 0.00 O ATOM 738 CB THR A 42 -8.129 6.044 -1.101 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.493 5.199 -2.043 1.00 0.00 O ATOM 740 CG2 THR A 42 -8.627 5.179 0.018 1.00 0.00 C ATOM 0 H THR A 42 -8.153 8.468 -2.538 1.00 0.00 H new ATOM 0 HA THR A 42 -9.986 6.188 -2.170 1.00 0.00 H new ATOM 0 HB THR A 42 -7.433 6.777 -0.693 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.767 5.688 -2.483 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.793 4.624 0.448 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.082 5.804 0.787 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.369 4.479 -0.366 1.00 0.00 H new ATOM 748 N GLU A 43 -10.114 9.037 -1.121 1.00 0.00 N ATOM 749 CA GLU A 43 -10.779 10.005 -0.247 1.00 0.00 C ATOM 750 C GLU A 43 -12.066 9.426 0.319 1.00 0.00 C ATOM 751 O GLU A 43 -12.226 9.299 1.533 1.00 0.00 O ATOM 752 CB GLU A 43 -11.104 11.301 -1.004 1.00 0.00 C ATOM 753 CG GLU A 43 -11.298 11.116 -2.503 1.00 0.00 C ATOM 754 CD GLU A 43 -12.435 11.957 -3.051 1.00 0.00 C ATOM 755 OE1 GLU A 43 -12.748 13.001 -2.442 1.00 0.00 O ATOM 756 OE2 GLU A 43 -13.011 11.570 -4.090 1.00 0.00 O ATOM 0 H GLU A 43 -9.813 9.418 -2.018 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.092 10.230 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.010 11.737 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.299 12.017 -0.839 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.375 11.378 -3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.494 10.065 -2.713 1.00 0.00 H new ATOM 763 N PHE A 44 -12.985 9.087 -0.575 1.00 0.00 N ATOM 764 CA PHE A 44 -14.270 8.532 -0.176 1.00 0.00 C ATOM 765 C PHE A 44 -14.234 7.007 -0.147 1.00 0.00 C ATOM 766 O PHE A 44 -15.076 6.372 0.488 1.00 0.00 O ATOM 767 CB PHE A 44 -15.368 9.006 -1.129 1.00 0.00 C ATOM 768 CG PHE A 44 -15.966 10.330 -0.745 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.877 10.417 0.296 1.00 0.00 C ATOM 770 CD2 PHE A 44 -15.616 11.486 -1.424 1.00 0.00 C ATOM 771 CE1 PHE A 44 -17.428 11.635 0.651 1.00 0.00 C ATOM 772 CE2 PHE A 44 -16.165 12.704 -1.073 1.00 0.00 C ATOM 773 CZ PHE A 44 -17.072 12.779 -0.033 1.00 0.00 C ATOM 0 H PHE A 44 -12.864 9.187 -1.583 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.486 8.886 0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -14.957 9.081 -2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.158 8.256 -1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.159 9.525 0.835 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.906 11.434 -2.236 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -18.137 11.690 1.464 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.885 13.598 -1.611 1.00 0.00 H new ATOM 0 HZ PHE A 44 -17.501 13.731 0.244 1.00 0.00 H new ATOM 783 N LYS A 45 -13.273 6.418 -0.851 1.00 0.00 N ATOM 784 CA LYS A 45 -13.162 4.965 -0.904 1.00 0.00 C ATOM 785 C LYS A 45 -12.928 4.360 0.482 1.00 0.00 C ATOM 786 O LYS A 45 -13.621 3.426 0.882 1.00 0.00 O ATOM 787 CB LYS A 45 -12.029 4.552 -1.848 1.00 0.00 C ATOM 788 CG LYS A 45 -12.010 5.320 -3.161 1.00 0.00 C ATOM 789 CD LYS A 45 -13.357 5.269 -3.864 1.00 0.00 C ATOM 790 CE LYS A 45 -13.336 6.065 -5.160 1.00 0.00 C ATOM 791 NZ LYS A 45 -14.705 6.466 -5.587 1.00 0.00 N ATOM 0 H LYS A 45 -12.566 6.919 -1.388 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.109 4.581 -1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.075 4.696 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.118 3.487 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.738 6.358 -2.971 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.243 4.904 -3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.620 4.233 -4.076 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.129 5.665 -3.204 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.721 6.955 -5.029 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.871 5.469 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.648 7.006 -6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.285 5.616 -5.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.140 7.056 -4.849 1.00 0.00 H new ATOM 805 N LYS A 46 -11.929 4.872 1.197 1.00 0.00 N ATOM 806 CA LYS A 46 -11.591 4.349 2.522 1.00 0.00 C ATOM 807 C LYS A 46 -12.673 4.633 3.564 1.00 0.00 C ATOM 808 O LYS A 46 -12.909 3.814 4.451 1.00 0.00 O ATOM 809 CB LYS A 46 -10.246 4.910 3.000 1.00 0.00 C ATOM 810 CG LYS A 46 -10.250 6.411 3.253 1.00 0.00 C ATOM 811 CD LYS A 46 -9.490 6.765 4.522 1.00 0.00 C ATOM 812 CE LYS A 46 -10.225 7.813 5.341 1.00 0.00 C ATOM 813 NZ LYS A 46 -9.378 8.358 6.437 1.00 0.00 N ATOM 0 H LYS A 46 -11.341 5.645 0.885 1.00 0.00 H new ATOM 0 HA LYS A 46 -11.518 3.267 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -9.958 4.399 3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -9.484 4.681 2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.801 6.925 2.403 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.278 6.765 3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.347 5.867 5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.499 7.136 4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.542 8.627 4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.128 7.374 5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.917 9.069 6.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.096 7.586 7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.528 8.800 6.032 1.00 0.00 H new ATOM 827 N ILE A 47 -13.318 5.792 3.475 1.00 0.00 N ATOM 828 CA ILE A 47 -14.352 6.146 4.443 1.00 0.00 C ATOM 829 C ILE A 47 -15.619 5.321 4.245 1.00 0.00 C ATOM 830 O ILE A 47 -16.109 4.698 5.186 1.00 0.00 O ATOM 831 CB ILE A 47 -14.694 7.651 4.410 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.122 8.090 3.010 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.498 8.465 4.876 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.622 8.088 2.806 1.00 0.00 C ATOM 0 H ILE A 47 -13.147 6.493 2.754 1.00 0.00 H new ATOM 0 HA ILE A 47 -13.937 5.915 5.424 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.531 7.826 5.086 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.739 9.093 2.820 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.663 7.429 2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.747 9.526 4.850 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.238 8.178 5.895 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.650 8.275 4.218 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.851 8.410 1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.009 7.081 2.964 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.087 8.771 3.517 1.00 0.00 H new ATOM 846 N LYS A 48 -16.153 5.314 3.027 1.00 0.00 N ATOM 847 CA LYS A 48 -17.365 4.554 2.736 1.00 0.00 C ATOM 848 C LYS A 48 -17.221 3.106 3.196 1.00 0.00 C ATOM 849 O LYS A 48 -18.178 2.495 3.670 1.00 0.00 O ATOM 850 CB LYS A 48 -17.679 4.603 1.238 1.00 0.00 C ATOM 851 CG LYS A 48 -16.668 3.865 0.377 1.00 0.00 C ATOM 852 CD LYS A 48 -16.938 4.077 -1.104 1.00 0.00 C ATOM 853 CE LYS A 48 -17.820 2.978 -1.671 1.00 0.00 C ATOM 854 NZ LYS A 48 -17.032 1.773 -2.052 1.00 0.00 N ATOM 0 H LYS A 48 -15.769 5.822 2.230 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.190 5.009 3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -18.667 4.176 1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -17.723 5.644 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -15.663 4.210 0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.703 2.800 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.419 5.044 -1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -15.993 4.104 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -18.573 2.701 -0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -18.352 3.354 -2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -17.671 1.047 -2.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -16.330 2.031 -2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.544 1.398 -1.214 1.00 0.00 H new ATOM 868 N VAL A 49 -16.015 2.567 3.050 1.00 0.00 N ATOM 869 CA VAL A 49 -15.737 1.192 3.448 1.00 0.00 C ATOM 870 C VAL A 49 -15.599 1.071 4.962 1.00 0.00 C ATOM 871 O VAL A 49 -15.958 0.050 5.547 1.00 0.00 O ATOM 872 CB VAL A 49 -14.449 0.668 2.783 1.00 0.00 C ATOM 873 CG1 VAL A 49 -14.229 -0.801 3.117 1.00 0.00 C ATOM 874 CG2 VAL A 49 -14.503 0.874 1.277 1.00 0.00 C ATOM 0 H VAL A 49 -15.214 3.062 2.659 1.00 0.00 H new ATOM 0 HA VAL A 49 -16.583 0.590 3.116 1.00 0.00 H new ATOM 0 HB VAL A 49 -13.606 1.236 3.177 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -13.315 -1.150 2.637 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -14.140 -0.919 4.197 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -15.074 -1.387 2.756 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -13.585 0.498 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -15.357 0.335 0.866 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -14.606 1.937 1.059 1.00 0.00 H new ATOM 884 N LEU A 50 -15.074 2.118 5.592 1.00 0.00 N ATOM 885 CA LEU A 50 -14.888 2.124 7.038 1.00 0.00 C ATOM 886 C LEU A 50 -16.193 2.454 7.756 1.00 0.00 C ATOM 887 O LEU A 50 -16.427 2.003 8.877 1.00 0.00 O ATOM 888 CB LEU A 50 -13.808 3.134 7.431 1.00 0.00 C ATOM 889 CG LEU A 50 -12.391 2.775 6.981 1.00 0.00 C ATOM 890 CD1 LEU A 50 -11.545 4.029 6.835 1.00 0.00 C ATOM 891 CD2 LEU A 50 -11.749 1.809 7.967 1.00 0.00 C ATOM 0 H LEU A 50 -14.770 2.972 5.124 1.00 0.00 H new ATOM 0 HA LEU A 50 -14.571 1.126 7.340 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.071 4.105 7.012 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -13.812 3.243 8.516 1.00 0.00 H new ATOM 0 HG LEU A 50 -12.451 2.286 6.009 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -10.540 3.755 6.514 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -11.996 4.688 6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -11.492 4.545 7.793 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -10.741 1.564 7.632 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -11.701 2.273 8.952 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -12.344 0.898 8.024 1.00 0.00 H new ATOM 903 N GLY A 51 -17.040 3.242 7.103 1.00 0.00 N ATOM 904 CA GLY A 51 -18.309 3.618 7.694 1.00 0.00 C ATOM 905 C GLY A 51 -19.460 2.788 7.166 1.00 0.00 C ATOM 906 O GLY A 51 -20.598 3.256 7.105 1.00 0.00 O ATOM 0 H GLY A 51 -16.869 3.627 6.174 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -18.250 3.505 8.777 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -18.502 4.672 7.493 1.00 0.00 H new ATOM 910 N SER A 52 -19.166 1.550 6.781 1.00 0.00 N ATOM 911 CA SER A 52 -20.183 0.650 6.255 1.00 0.00 C ATOM 912 C SER A 52 -21.279 0.406 7.287 1.00 0.00 C ATOM 913 O SER A 52 -22.438 0.181 6.936 1.00 0.00 O ATOM 914 CB SER A 52 -19.552 -0.680 5.839 1.00 0.00 C ATOM 915 OG SER A 52 -20.529 -1.574 5.338 1.00 0.00 O ATOM 0 H SER A 52 -18.230 1.148 6.824 1.00 0.00 H new ATOM 0 HA SER A 52 -20.631 1.120 5.380 1.00 0.00 H new ATOM 0 HB2 SER A 52 -18.792 -0.503 5.078 1.00 0.00 H new ATOM 0 HB3 SER A 52 -19.048 -1.130 6.694 1.00 0.00 H new ATOM 0 HG SER A 52 -20.100 -2.416 5.078 1.00 0.00 H new ATOM 921 N GLY A 53 -20.905 0.453 8.561 1.00 0.00 N ATOM 922 CA GLY A 53 -21.868 0.235 9.625 1.00 0.00 C ATOM 923 C GLY A 53 -22.326 -1.208 9.707 1.00 0.00 C ATOM 924 O GLY A 53 -21.476 -2.110 9.554 1.00 0.00 O ATOM 925 OXT GLY A 53 -23.534 -1.436 9.925 1.00 0.00 O ATOM 0 H GLY A 53 -19.953 0.638 8.876 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -21.425 0.527 10.577 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -22.733 0.879 9.465 1.00 0.00 H new TER 929 GLY A 53