USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 515 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 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.96,f=0) USER MOD Single : A 22 MET CE :methyl -153:sc= -0.0359 (180deg=-0.135) USER MOD Single : A 23 LYS NZ :NH3+ -123:sc= -2.27! (180deg=-7.65!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0964 X(o=-0.096,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.19 USER MOD Single : A 39 SER OG : rot 180:sc= -1.7 USER MOD Single : A 41 GLN : amide:sc= -5.12! C(o=-5.1!,f=-18!) USER MOD Single : A 45 ASN : amide:sc= -0.0482 K(o=-0.048,f=-1.5) USER MOD Single : A 48 LYS NZ :NH3+ 160:sc= -0.0529 (180deg=-0.625) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc=1.22e-05 USER MOD Single : A 61 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.112) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -156:sc= -0.0693 (180deg=-0.669) USER MOD Single : A 70 SER OG : rot 180:sc= -0.0793 USER MOD Single : A 71 SER OG : rot -77:sc= -0.915 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 0.291 3.561 -12.281 1.00 0.00 N ATOM 39 CA LEU A 16 1.706 3.885 -12.226 1.00 0.00 C ATOM 40 C LEU A 16 2.523 2.887 -13.033 1.00 0.00 C ATOM 41 O LEU A 16 1.990 1.906 -13.554 1.00 0.00 O ATOM 42 CB LEU A 16 2.194 3.896 -10.774 1.00 0.00 C ATOM 43 CG LEU A 16 1.946 5.265 -10.133 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.437 5.241 -8.693 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.725 6.342 -10.883 1.00 0.00 C ATOM 0 HA LEU A 16 1.841 4.877 -12.658 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.677 3.123 -10.205 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.258 3.660 -10.740 1.00 0.00 H new ATOM 0 HG LEU A 16 0.879 5.484 -10.172 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.262 6.214 -8.233 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.897 4.474 -8.137 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.504 5.018 -8.676 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.543 7.312 -10.420 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.790 6.115 -10.842 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.399 6.369 -11.923 1.00 0.00 H new ATOM 57 N THR A 17 3.822 3.150 -13.138 1.00 0.00 N ATOM 58 CA THR A 17 4.711 2.272 -13.888 1.00 0.00 C ATOM 59 C THR A 17 4.854 0.933 -13.178 1.00 0.00 C ATOM 60 O THR A 17 3.983 0.534 -12.407 1.00 0.00 O ATOM 61 CB THR A 17 6.087 2.922 -14.050 1.00 0.00 C ATOM 62 OG1 THR A 17 6.671 3.108 -12.770 1.00 0.00 O ATOM 63 CG2 THR A 17 5.939 4.275 -14.749 1.00 0.00 C ATOM 0 H THR A 17 4.279 3.958 -12.716 1.00 0.00 H new ATOM 0 HA THR A 17 4.279 2.106 -14.875 1.00 0.00 H new ATOM 0 HB THR A 17 6.726 2.276 -14.652 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.553 3.523 -12.870 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.921 4.735 -14.863 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.490 4.130 -15.732 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.301 4.925 -14.151 1.00 0.00 H new ATOM 71 N GLN A 18 5.957 0.243 -13.444 1.00 0.00 N ATOM 72 CA GLN A 18 6.202 -1.052 -12.824 1.00 0.00 C ATOM 73 C GLN A 18 6.291 -0.904 -11.310 1.00 0.00 C ATOM 74 O GLN A 18 5.967 -1.829 -10.566 1.00 0.00 O ATOM 75 CB GLN A 18 7.506 -1.649 -13.361 1.00 0.00 C ATOM 76 CG GLN A 18 8.681 -0.755 -12.959 1.00 0.00 C ATOM 77 CD GLN A 18 9.974 -1.287 -13.571 1.00 0.00 C ATOM 78 OE1 GLN A 18 10.022 -2.517 -14.004 1.00 0.00 O flip ATOM 79 NE2 GLN A 18 10.964 -0.561 -13.658 1.00 0.00 N flip ATOM 0 H GLN A 18 6.690 0.556 -14.080 1.00 0.00 H new ATOM 0 HA GLN A 18 5.374 -1.718 -13.067 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.648 -2.654 -12.965 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.458 -1.738 -14.446 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.503 0.267 -13.295 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.769 -0.723 -11.873 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.923 0.400 -13.319 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.825 -0.920 -14.070 1.00 0.00 H new ATOM 88 N GLY A 19 6.740 0.264 -10.862 1.00 0.00 N ATOM 89 CA GLY A 19 6.874 0.518 -9.436 1.00 0.00 C ATOM 90 C GLY A 19 7.245 1.973 -9.169 1.00 0.00 C ATOM 91 O GLY A 19 8.177 2.253 -8.425 1.00 0.00 O ATOM 0 H GLY A 19 7.015 1.042 -11.462 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.937 0.280 -8.932 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.637 -0.138 -9.017 1.00 0.00 H new ATOM 95 N GLU A 20 6.511 2.895 -9.781 1.00 0.00 N ATOM 96 CA GLU A 20 6.770 4.316 -9.603 1.00 0.00 C ATOM 97 C GLU A 20 6.612 4.715 -8.141 1.00 0.00 C ATOM 98 O GLU A 20 7.115 5.755 -7.714 1.00 0.00 O ATOM 99 CB GLU A 20 5.805 5.125 -10.470 1.00 0.00 C ATOM 100 CG GLU A 20 6.598 6.106 -11.323 1.00 0.00 C ATOM 101 CD GLU A 20 5.655 6.989 -12.134 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.128 7.934 -11.570 1.00 0.00 O ATOM 103 OE2 GLU A 20 5.471 6.708 -13.307 1.00 0.00 O ATOM 0 H GLU A 20 5.732 2.683 -10.404 1.00 0.00 H new ATOM 0 HA GLU A 20 7.796 4.524 -9.907 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.224 4.458 -11.107 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.096 5.663 -9.841 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.228 6.726 -10.685 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.262 5.560 -11.993 1.00 0.00 H new ATOM 110 N LEU A 21 5.912 3.885 -7.379 1.00 0.00 N ATOM 111 CA LEU A 21 5.700 4.166 -5.968 1.00 0.00 C ATOM 112 C LEU A 21 6.361 3.108 -5.092 1.00 0.00 C ATOM 113 O LEU A 21 6.647 3.356 -3.921 1.00 0.00 O ATOM 114 CB LEU A 21 4.205 4.226 -5.666 1.00 0.00 C ATOM 115 CG LEU A 21 3.616 2.809 -5.680 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.402 2.311 -4.245 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.271 2.816 -6.405 1.00 0.00 C ATOM 0 H LEU A 21 5.486 3.020 -7.711 1.00 0.00 H new ATOM 0 HA LEU A 21 6.155 5.131 -5.743 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.039 4.689 -4.693 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.700 4.847 -6.405 1.00 0.00 H new ATOM 0 HG LEU A 21 4.313 2.148 -6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.984 1.305 -4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.357 2.295 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.713 2.979 -3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.856 1.808 -6.413 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.584 3.487 -5.890 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.412 3.158 -7.430 1.00 0.00 H new ATOM 129 N MET A 22 6.601 1.929 -5.670 1.00 0.00 N ATOM 130 CA MET A 22 7.222 0.835 -4.935 1.00 0.00 C ATOM 131 C MET A 22 8.630 1.188 -4.506 1.00 0.00 C ATOM 132 O MET A 22 8.933 1.213 -3.315 1.00 0.00 O ATOM 133 CB MET A 22 7.242 -0.432 -5.811 1.00 0.00 C ATOM 134 CG MET A 22 8.509 -1.243 -5.541 1.00 0.00 C ATOM 135 SD MET A 22 8.292 -2.940 -6.130 1.00 0.00 S ATOM 136 CE MET A 22 9.143 -2.739 -7.710 1.00 0.00 C ATOM 0 H MET A 22 6.374 1.712 -6.641 1.00 0.00 H new ATOM 0 HA MET A 22 6.634 0.651 -4.036 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.362 -1.040 -5.603 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.197 -0.155 -6.864 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.360 -0.781 -6.041 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.729 -1.245 -4.474 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.747 -3.455 -8.430 1.00 0.00 H new ATOM 0 HE2 MET A 22 8.986 -1.726 -8.081 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.210 -2.914 -7.573 1.00 0.00 H new ATOM 146 N LYS A 23 9.483 1.445 -5.474 1.00 0.00 N ATOM 147 CA LYS A 23 10.862 1.773 -5.175 1.00 0.00 C ATOM 148 C LYS A 23 10.970 3.194 -4.658 1.00 0.00 C ATOM 149 O LYS A 23 12.020 3.826 -4.764 1.00 0.00 O ATOM 150 CB LYS A 23 11.719 1.601 -6.435 1.00 0.00 C ATOM 151 CG LYS A 23 11.086 2.362 -7.608 1.00 0.00 C ATOM 152 CD LYS A 23 11.051 1.477 -8.855 1.00 0.00 C ATOM 153 CE LYS A 23 10.941 2.357 -10.100 1.00 0.00 C ATOM 154 NZ LYS A 23 9.710 3.190 -10.016 1.00 0.00 N ATOM 0 H LYS A 23 9.250 1.434 -6.467 1.00 0.00 H new ATOM 0 HA LYS A 23 11.225 1.098 -4.400 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.728 1.972 -6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.808 0.543 -6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.075 2.673 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.656 3.269 -7.812 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.953 0.866 -8.906 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.205 0.792 -8.805 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.820 2.996 -10.184 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.911 1.736 -10.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.113 3.013 -10.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.183 2.944 -9.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.973 4.196 -9.986 1.00 0.00 H new ATOM 168 N LEU A 24 9.873 3.705 -4.111 1.00 0.00 N ATOM 169 CA LEU A 24 9.857 5.065 -3.604 1.00 0.00 C ATOM 170 C LEU A 24 9.506 5.090 -2.137 1.00 0.00 C ATOM 171 O LEU A 24 10.146 5.783 -1.359 1.00 0.00 O ATOM 172 CB LEU A 24 8.836 5.905 -4.368 1.00 0.00 C ATOM 173 CG LEU A 24 9.375 6.292 -5.754 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.670 7.092 -5.604 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.650 5.031 -6.560 1.00 0.00 C ATOM 0 H LEU A 24 8.992 3.201 -4.009 1.00 0.00 H new ATOM 0 HA LEU A 24 10.855 5.480 -3.742 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.907 5.345 -4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.601 6.805 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 24 8.634 6.903 -6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.047 7.363 -6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.474 7.997 -5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.414 6.487 -5.085 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.032 5.304 -7.544 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.388 4.421 -6.040 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.726 4.464 -6.675 1.00 0.00 H new ATOM 187 N ILE A 25 8.480 4.338 -1.766 1.00 0.00 N ATOM 188 CA ILE A 25 8.054 4.306 -0.375 1.00 0.00 C ATOM 189 C ILE A 25 9.226 4.021 0.571 1.00 0.00 C ATOM 190 O ILE A 25 9.448 4.749 1.542 1.00 0.00 O ATOM 191 CB ILE A 25 6.987 3.216 -0.185 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.319 1.993 -1.059 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.617 3.758 -0.588 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.440 0.814 -0.659 1.00 0.00 C ATOM 0 H ILE A 25 7.935 3.751 -2.397 1.00 0.00 H new ATOM 0 HA ILE A 25 7.646 5.287 -0.133 1.00 0.00 H new ATOM 0 HB ILE A 25 6.973 2.920 0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.163 2.234 -2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.370 1.729 -0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.864 2.982 -0.452 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.369 4.618 0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.639 4.062 -1.635 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.681 -0.047 -1.282 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.618 0.566 0.387 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.392 1.079 -0.796 1.00 0.00 H new ATOM 206 N LYS A 26 9.971 2.966 0.291 1.00 0.00 N ATOM 207 CA LYS A 26 11.093 2.593 1.141 1.00 0.00 C ATOM 208 C LYS A 26 12.343 3.388 0.797 1.00 0.00 C ATOM 209 O LYS A 26 13.208 3.604 1.643 1.00 0.00 O ATOM 210 CB LYS A 26 11.371 1.093 0.981 1.00 0.00 C ATOM 211 CG LYS A 26 11.477 0.739 -0.507 1.00 0.00 C ATOM 212 CD LYS A 26 12.901 0.278 -0.820 1.00 0.00 C ATOM 213 CE LYS A 26 13.028 -0.002 -2.316 1.00 0.00 C ATOM 214 NZ LYS A 26 14.412 -0.458 -2.623 1.00 0.00 N ATOM 0 H LYS A 26 9.823 2.355 -0.512 1.00 0.00 H new ATOM 0 HA LYS A 26 10.830 2.818 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.296 0.829 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.573 0.514 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.765 -0.048 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.221 1.605 -1.117 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.617 1.044 -0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.138 -0.620 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.308 -0.764 -2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.796 0.898 -2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.497 -0.648 -3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.090 0.283 -2.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.617 -1.327 -2.090 1.00 0.00 H new ATOM 228 N GLU A 27 12.426 3.815 -0.448 1.00 0.00 N ATOM 229 CA GLU A 27 13.569 4.582 -0.917 1.00 0.00 C ATOM 230 C GLU A 27 13.556 5.981 -0.325 1.00 0.00 C ATOM 231 O GLU A 27 14.605 6.523 0.003 1.00 0.00 O ATOM 232 CB GLU A 27 13.564 4.673 -2.443 1.00 0.00 C ATOM 233 CG GLU A 27 14.873 5.306 -2.924 1.00 0.00 C ATOM 234 CD GLU A 27 14.905 5.354 -4.449 1.00 0.00 C ATOM 235 OE1 GLU A 27 13.867 5.136 -5.053 1.00 0.00 O ATOM 236 OE2 GLU A 27 15.967 5.609 -4.992 1.00 0.00 O ATOM 0 H GLU A 27 11.713 3.644 -1.157 1.00 0.00 H new ATOM 0 HA GLU A 27 14.474 4.068 -0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.448 3.680 -2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.715 5.269 -2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.969 6.313 -2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.722 4.731 -2.553 1.00 0.00 H new ATOM 243 N ILE A 28 12.363 6.559 -0.200 1.00 0.00 N ATOM 244 CA ILE A 28 12.229 7.901 0.351 1.00 0.00 C ATOM 245 C ILE A 28 12.106 7.849 1.872 1.00 0.00 C ATOM 246 O ILE A 28 12.631 8.717 2.573 1.00 0.00 O ATOM 247 CB ILE A 28 11.002 8.596 -0.247 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.731 7.844 0.163 1.00 0.00 C ATOM 249 CG2 ILE A 28 11.117 8.602 -1.774 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.978 8.642 1.223 1.00 0.00 C ATOM 0 H ILE A 28 11.483 6.121 -0.471 1.00 0.00 H new ATOM 0 HA ILE A 28 13.123 8.469 0.093 1.00 0.00 H new ATOM 0 HB ILE A 28 10.951 9.620 0.122 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.094 7.686 -0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.990 6.859 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.245 9.096 -2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.019 9.138 -2.069 1.00 0.00 H new ATOM 0 HG23 ILE A 28 11.169 7.576 -2.139 1.00 0.00 H new ATOM 0 HD11 ILE A 28 8.075 8.103 1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.615 8.777 2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.705 9.617 0.819 1.00 0.00 H new ATOM 262 N VAL A 29 11.416 6.825 2.380 1.00 0.00 N ATOM 263 CA VAL A 29 11.246 6.671 3.810 1.00 0.00 C ATOM 264 C VAL A 29 12.585 6.385 4.472 1.00 0.00 C ATOM 265 O VAL A 29 12.880 6.913 5.543 1.00 0.00 O ATOM 266 CB VAL A 29 10.273 5.531 4.095 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.296 5.199 5.583 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.857 5.955 3.690 1.00 0.00 C ATOM 0 H VAL A 29 10.972 6.099 1.818 1.00 0.00 H new ATOM 0 HA VAL A 29 10.843 7.598 4.218 1.00 0.00 H new ATOM 0 HB VAL A 29 10.569 4.652 3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.600 4.384 5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.302 4.897 5.873 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.002 6.078 6.156 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.161 5.141 3.893 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.563 6.835 4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.838 6.191 2.626 1.00 0.00 H new ATOM 278 N GLU A 30 13.388 5.536 3.835 1.00 0.00 N ATOM 279 CA GLU A 30 14.691 5.185 4.393 1.00 0.00 C ATOM 280 C GLU A 30 15.700 6.312 4.190 1.00 0.00 C ATOM 281 O GLU A 30 16.835 6.236 4.665 1.00 0.00 O ATOM 282 CB GLU A 30 15.213 3.908 3.739 1.00 0.00 C ATOM 283 CG GLU A 30 14.330 2.729 4.154 1.00 0.00 C ATOM 284 CD GLU A 30 14.797 1.457 3.454 1.00 0.00 C ATOM 285 OE1 GLU A 30 15.773 1.531 2.726 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.171 0.429 3.654 1.00 0.00 O ATOM 0 H GLU A 30 13.165 5.085 2.948 1.00 0.00 H new ATOM 0 HA GLU A 30 14.565 5.023 5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.211 4.014 2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.245 3.728 4.040 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.372 2.595 5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.291 2.934 3.898 1.00 0.00 H new ATOM 293 N ASN A 31 15.283 7.353 3.479 1.00 0.00 N ATOM 294 CA ASN A 31 16.163 8.486 3.218 1.00 0.00 C ATOM 295 C ASN A 31 15.790 9.681 4.090 1.00 0.00 C ATOM 296 O ASN A 31 16.556 10.639 4.202 1.00 0.00 O ATOM 297 CB ASN A 31 16.071 8.881 1.746 1.00 0.00 C ATOM 298 CG ASN A 31 17.451 9.232 1.207 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.679 10.360 0.769 1.00 0.00 O ATOM 300 ND2 ASN A 31 18.388 8.325 1.205 1.00 0.00 N ATOM 0 H ASN A 31 14.350 7.436 3.076 1.00 0.00 H new ATOM 0 HA ASN A 31 17.184 8.188 3.458 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.645 8.061 1.168 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.401 9.733 1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.314 8.549 0.840 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.195 7.392 1.569 1.00 0.00 H new ATOM 307 N GLU A 32 14.611 9.622 4.700 1.00 0.00 N ATOM 308 CA GLU A 32 14.148 10.707 5.550 1.00 0.00 C ATOM 309 C GLU A 32 14.542 10.471 6.996 1.00 0.00 C ATOM 310 O GLU A 32 15.706 10.626 7.362 1.00 0.00 O ATOM 311 CB GLU A 32 12.629 10.833 5.444 1.00 0.00 C ATOM 312 CG GLU A 32 12.246 11.447 4.097 1.00 0.00 C ATOM 313 CD GLU A 32 12.711 12.898 4.037 1.00 0.00 C ATOM 314 OE1 GLU A 32 13.128 13.407 5.064 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.640 13.480 2.967 1.00 0.00 O ATOM 0 H GLU A 32 13.963 8.838 4.621 1.00 0.00 H new ATOM 0 HA GLU A 32 14.617 11.631 5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.167 9.852 5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 32 12.250 11.453 6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.699 10.877 3.286 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.166 11.396 3.958 1.00 0.00 H new ATOM 322 N ASP A 33 13.566 10.102 7.817 1.00 0.00 N ATOM 323 CA ASP A 33 13.837 9.859 9.219 1.00 0.00 C ATOM 324 C ASP A 33 13.590 8.398 9.567 1.00 0.00 C ATOM 325 O ASP A 33 12.452 7.979 9.780 1.00 0.00 O ATOM 326 CB ASP A 33 12.944 10.749 10.087 1.00 0.00 C ATOM 327 CG ASP A 33 13.360 12.209 9.947 1.00 0.00 C ATOM 328 OD1 ASP A 33 14.378 12.460 9.325 1.00 0.00 O ATOM 329 OD2 ASP A 33 12.650 13.057 10.464 1.00 0.00 O ATOM 0 H ASP A 33 12.595 9.967 7.537 1.00 0.00 H new ATOM 0 HA ASP A 33 14.883 10.095 9.412 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.902 10.630 9.791 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.016 10.441 11.130 1.00 0.00 H new ATOM 334 N LYS A 34 14.668 7.631 9.635 1.00 0.00 N ATOM 335 CA LYS A 34 14.568 6.212 9.972 1.00 0.00 C ATOM 336 C LYS A 34 13.979 6.036 11.369 1.00 0.00 C ATOM 337 O LYS A 34 13.241 5.086 11.627 1.00 0.00 O ATOM 338 CB LYS A 34 15.944 5.545 9.904 1.00 0.00 C ATOM 339 CG LYS A 34 16.406 5.480 8.448 1.00 0.00 C ATOM 340 CD LYS A 34 17.774 4.799 8.376 1.00 0.00 C ATOM 341 CE LYS A 34 18.234 4.728 6.919 1.00 0.00 C ATOM 342 NZ LYS A 34 19.573 4.076 6.853 1.00 0.00 N ATOM 0 H LYS A 34 15.618 7.961 9.463 1.00 0.00 H new ATOM 0 HA LYS A 34 13.909 5.736 9.246 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.663 6.107 10.500 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.895 4.541 10.327 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.681 4.928 7.850 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.466 6.485 8.029 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.500 5.354 8.971 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.715 3.796 8.799 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.514 4.165 6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.284 5.730 6.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 19.887 4.027 5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 20.257 4.631 7.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.511 3.114 7.244 1.00 0.00 H new ATOM 356 N ARG A 35 14.314 6.954 12.266 1.00 0.00 N ATOM 357 CA ARG A 35 13.818 6.888 13.636 1.00 0.00 C ATOM 358 C ARG A 35 12.366 7.362 13.699 1.00 0.00 C ATOM 359 O ARG A 35 11.819 7.563 14.781 1.00 0.00 O ATOM 360 CB ARG A 35 14.680 7.775 14.539 1.00 0.00 C ATOM 361 CG ARG A 35 16.156 7.458 14.297 1.00 0.00 C ATOM 362 CD ARG A 35 16.846 8.689 13.711 1.00 0.00 C ATOM 363 NE ARG A 35 17.009 9.719 14.732 1.00 0.00 N ATOM 364 CZ ARG A 35 17.296 10.974 14.403 1.00 0.00 C ATOM 365 NH1 ARG A 35 17.419 11.308 13.147 1.00 0.00 N ATOM 366 NH2 ARG A 35 17.454 11.874 15.336 1.00 0.00 N ATOM 0 H ARG A 35 14.923 7.749 12.072 1.00 0.00 H new ATOM 0 HA ARG A 35 13.870 5.854 13.977 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.483 8.827 14.331 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.426 7.604 15.585 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.636 7.168 15.232 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.252 6.614 13.614 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.820 8.410 13.309 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.259 9.081 12.881 1.00 0.00 H new ATOM 0 HE ARG A 35 16.901 9.471 15.715 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.295 10.606 12.418 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.639 12.271 12.895 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.357 11.614 16.317 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.674 12.837 15.083 1.00 0.00 H new ATOM 380 N LYS A 36 11.747 7.544 12.531 1.00 0.00 N ATOM 381 CA LYS A 36 10.364 7.997 12.472 1.00 0.00 C ATOM 382 C LYS A 36 9.745 7.583 11.146 1.00 0.00 C ATOM 383 O LYS A 36 9.561 8.404 10.247 1.00 0.00 O ATOM 384 CB LYS A 36 10.298 9.519 12.614 1.00 0.00 C ATOM 385 CG LYS A 36 10.751 9.918 14.018 1.00 0.00 C ATOM 386 CD LYS A 36 10.361 11.371 14.283 1.00 0.00 C ATOM 387 CE LYS A 36 11.535 12.102 14.933 1.00 0.00 C ATOM 388 NZ LYS A 36 11.149 13.516 15.209 1.00 0.00 N ATOM 0 H LYS A 36 12.181 7.385 11.622 1.00 0.00 H new ATOM 0 HA LYS A 36 9.810 7.540 13.292 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.934 9.993 11.866 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.281 9.868 12.435 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.291 9.265 14.760 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.830 9.797 14.112 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.085 11.861 13.349 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.488 11.412 14.934 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.819 11.604 15.860 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.404 12.073 14.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.948 14.014 15.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.898 13.988 14.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.331 13.534 15.852 1.00 0.00 H new ATOM 402 N PRO A 37 9.431 6.325 11.013 1.00 0.00 N ATOM 403 CA PRO A 37 8.830 5.770 9.784 1.00 0.00 C ATOM 404 C PRO A 37 7.469 6.390 9.456 1.00 0.00 C ATOM 405 O PRO A 37 6.758 6.852 10.349 1.00 0.00 O ATOM 406 CB PRO A 37 8.697 4.275 10.061 1.00 0.00 C ATOM 407 CG PRO A 37 9.561 4.007 11.231 1.00 0.00 C ATOM 408 CD PRO A 37 9.605 5.294 12.030 1.00 0.00 C ATOM 0 HA PRO A 37 9.449 5.986 8.913 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.661 4.006 10.269 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.012 3.687 9.199 1.00 0.00 H new ATOM 0 HG2 PRO A 37 9.161 3.190 11.831 1.00 0.00 H new ATOM 0 HG3 PRO A 37 10.561 3.710 10.916 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.814 5.330 12.779 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.551 5.407 12.560 1.00 0.00 H new ATOM 416 N TYR A 38 7.111 6.400 8.174 1.00 0.00 N ATOM 417 CA TYR A 38 5.837 6.971 7.752 1.00 0.00 C ATOM 418 C TYR A 38 4.725 5.927 7.834 1.00 0.00 C ATOM 419 O TYR A 38 4.984 4.746 8.052 1.00 0.00 O ATOM 420 CB TYR A 38 5.947 7.488 6.320 1.00 0.00 C ATOM 421 CG TYR A 38 6.967 8.598 6.266 1.00 0.00 C ATOM 422 CD1 TYR A 38 8.326 8.302 6.429 1.00 0.00 C ATOM 423 CD2 TYR A 38 6.559 9.919 6.050 1.00 0.00 C ATOM 424 CE1 TYR A 38 9.278 9.324 6.374 1.00 0.00 C ATOM 425 CE2 TYR A 38 7.512 10.946 5.996 1.00 0.00 C ATOM 426 CZ TYR A 38 8.872 10.649 6.160 1.00 0.00 C ATOM 427 OH TYR A 38 9.810 11.660 6.111 1.00 0.00 O ATOM 0 H TYR A 38 7.680 6.023 7.416 1.00 0.00 H new ATOM 0 HA TYR A 38 5.593 7.797 8.420 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.238 6.679 5.651 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.978 7.852 5.977 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.639 7.282 6.598 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.511 10.147 5.925 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.326 9.093 6.496 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.198 11.966 5.828 1.00 0.00 H new ATOM 0 HH TYR A 38 9.360 12.516 5.954 1.00 0.00 H new ATOM 437 N SER A 39 3.487 6.371 7.659 1.00 0.00 N ATOM 438 CA SER A 39 2.345 5.464 7.717 1.00 0.00 C ATOM 439 C SER A 39 1.652 5.429 6.371 1.00 0.00 C ATOM 440 O SER A 39 1.414 6.479 5.784 1.00 0.00 O ATOM 441 CB SER A 39 1.359 5.931 8.789 1.00 0.00 C ATOM 442 OG SER A 39 1.177 7.336 8.682 1.00 0.00 O ATOM 0 H SER A 39 3.248 7.346 7.477 1.00 0.00 H new ATOM 0 HA SER A 39 2.699 4.464 7.969 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.404 5.419 8.668 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.734 5.676 9.780 1.00 0.00 H new ATOM 0 HG SER A 39 0.544 7.637 9.367 1.00 0.00 H new ATOM 448 N ASP A 40 1.339 4.220 5.892 1.00 0.00 N ATOM 449 CA ASP A 40 0.678 4.053 4.602 1.00 0.00 C ATOM 450 C ASP A 40 -0.097 5.307 4.225 1.00 0.00 C ATOM 451 O ASP A 40 0.012 5.796 3.110 1.00 0.00 O ATOM 452 CB ASP A 40 -0.266 2.855 4.646 1.00 0.00 C ATOM 453 CG ASP A 40 -1.258 3.020 5.787 1.00 0.00 C ATOM 454 OD1 ASP A 40 -2.213 2.264 5.827 1.00 0.00 O ATOM 455 OD2 ASP A 40 -1.047 3.900 6.604 1.00 0.00 O ATOM 0 H ASP A 40 1.534 3.346 6.381 1.00 0.00 H new ATOM 0 HA ASP A 40 1.444 3.879 3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.799 2.766 3.699 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.305 1.936 4.779 1.00 0.00 H new ATOM 460 N GLN A 41 -0.872 5.828 5.165 1.00 0.00 N ATOM 461 CA GLN A 41 -1.647 7.035 4.913 1.00 0.00 C ATOM 462 C GLN A 41 -0.736 8.232 4.640 1.00 0.00 C ATOM 463 O GLN A 41 -0.918 8.951 3.657 1.00 0.00 O ATOM 464 CB GLN A 41 -2.530 7.338 6.127 1.00 0.00 C ATOM 465 CG GLN A 41 -3.073 8.763 6.023 1.00 0.00 C ATOM 466 CD GLN A 41 -3.656 9.000 4.633 1.00 0.00 C ATOM 467 OE1 GLN A 41 -4.660 8.395 4.267 1.00 0.00 O ATOM 468 NE2 GLN A 41 -3.076 9.849 3.832 1.00 0.00 N ATOM 0 H GLN A 41 -0.981 5.438 6.101 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.265 6.865 4.031 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.354 6.627 6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.955 7.223 7.046 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.840 8.925 6.780 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.276 9.480 6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.242 10.351 4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.456 10.012 2.900 1.00 0.00 H new ATOM 477 N GLU A 42 0.237 8.454 5.513 1.00 0.00 N ATOM 478 CA GLU A 42 1.140 9.578 5.347 1.00 0.00 C ATOM 479 C GLU A 42 1.945 9.461 4.058 1.00 0.00 C ATOM 480 O GLU A 42 1.971 10.382 3.245 1.00 0.00 O ATOM 481 CB GLU A 42 2.095 9.628 6.538 1.00 0.00 C ATOM 482 CG GLU A 42 1.337 10.038 7.803 1.00 0.00 C ATOM 483 CD GLU A 42 2.266 9.974 9.016 1.00 0.00 C ATOM 484 OE1 GLU A 42 1.797 10.231 10.112 1.00 0.00 O ATOM 485 OE2 GLU A 42 3.433 9.669 8.829 1.00 0.00 O ATOM 0 H GLU A 42 0.418 7.876 6.334 1.00 0.00 H new ATOM 0 HA GLU A 42 0.547 10.491 5.293 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.559 8.653 6.683 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.899 10.337 6.340 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.944 11.048 7.689 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.483 9.378 7.954 1.00 0.00 H new ATOM 492 N ILE A 43 2.584 8.319 3.877 1.00 0.00 N ATOM 493 CA ILE A 43 3.386 8.077 2.679 1.00 0.00 C ATOM 494 C ILE A 43 2.528 8.266 1.442 1.00 0.00 C ATOM 495 O ILE A 43 2.977 8.808 0.438 1.00 0.00 O ATOM 496 CB ILE A 43 3.969 6.659 2.694 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.404 5.897 3.887 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.495 6.735 2.809 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.909 4.455 3.871 1.00 0.00 C ATOM 0 H ILE A 43 2.567 7.543 4.539 1.00 0.00 H new ATOM 0 HA ILE A 43 4.210 8.790 2.663 1.00 0.00 H new ATOM 0 HB ILE A 43 3.703 6.143 1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.701 6.385 4.815 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.315 5.910 3.855 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.910 5.727 2.820 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.897 7.284 1.957 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.765 7.248 3.732 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.501 3.917 4.727 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.589 3.968 2.950 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.998 4.450 3.925 1.00 0.00 H new ATOM 511 N ALA A 44 1.286 7.827 1.531 1.00 0.00 N ATOM 512 CA ALA A 44 0.361 7.966 0.404 1.00 0.00 C ATOM 513 C ALA A 44 0.041 9.433 0.166 1.00 0.00 C ATOM 514 O ALA A 44 -0.210 9.854 -0.966 1.00 0.00 O ATOM 515 CB ALA A 44 -0.933 7.196 0.668 1.00 0.00 C ATOM 0 H ALA A 44 0.891 7.376 2.357 1.00 0.00 H new ATOM 0 HA ALA A 44 0.841 7.552 -0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.606 7.313 -0.182 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.705 6.139 0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.412 7.586 1.566 1.00 0.00 H new ATOM 521 N ASN A 45 0.036 10.205 1.242 1.00 0.00 N ATOM 522 CA ASN A 45 -0.269 11.636 1.137 1.00 0.00 C ATOM 523 C ASN A 45 0.864 12.398 0.454 1.00 0.00 C ATOM 524 O ASN A 45 0.644 13.131 -0.504 1.00 0.00 O ATOM 525 CB ASN A 45 -0.511 12.225 2.528 1.00 0.00 C ATOM 526 CG ASN A 45 -0.816 13.717 2.425 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.489 14.152 1.491 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.362 14.530 3.341 1.00 0.00 N ATOM 0 H ASN A 45 0.236 9.878 2.187 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.169 11.740 0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.342 11.709 3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.367 12.069 3.155 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.565 15.528 3.283 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.196 14.167 4.114 1.00 0.00 H new ATOM 535 N ILE A 46 2.073 12.210 0.949 1.00 0.00 N ATOM 536 CA ILE A 46 3.241 12.876 0.383 1.00 0.00 C ATOM 537 C ILE A 46 3.454 12.432 -1.060 1.00 0.00 C ATOM 538 O ILE A 46 3.803 13.233 -1.922 1.00 0.00 O ATOM 539 CB ILE A 46 4.476 12.554 1.222 1.00 0.00 C ATOM 540 CG1 ILE A 46 4.211 12.920 2.682 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.661 13.368 0.711 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.705 11.790 3.570 1.00 0.00 C ATOM 0 H ILE A 46 2.276 11.602 1.742 1.00 0.00 H new ATOM 0 HA ILE A 46 3.075 13.953 0.393 1.00 0.00 H new ATOM 0 HB ILE A 46 4.698 11.490 1.145 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.721 13.849 2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.146 13.087 2.842 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.544 13.140 1.308 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.853 13.115 -0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.434 14.431 0.791 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.521 12.041 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.175 10.871 3.319 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.774 11.646 3.415 1.00 0.00 H new ATOM 554 N LEU A 47 3.239 11.149 -1.310 1.00 0.00 N ATOM 555 CA LEU A 47 3.411 10.589 -2.644 1.00 0.00 C ATOM 556 C LEU A 47 2.468 11.252 -3.628 1.00 0.00 C ATOM 557 O LEU A 47 2.756 11.343 -4.820 1.00 0.00 O ATOM 558 CB LEU A 47 3.165 9.078 -2.611 1.00 0.00 C ATOM 559 CG LEU A 47 4.495 8.329 -2.419 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.365 9.020 -1.365 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.213 6.894 -1.973 1.00 0.00 C ATOM 0 H LEU A 47 2.944 10.474 -0.605 1.00 0.00 H new ATOM 0 HA LEU A 47 4.434 10.776 -2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.480 8.831 -1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.690 8.759 -3.539 1.00 0.00 H new ATOM 0 HG LEU A 47 5.029 8.330 -3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.299 8.471 -1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.581 10.040 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.835 9.041 -0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.155 6.363 -1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.665 6.907 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.618 6.387 -2.733 1.00 0.00 H new ATOM 573 N LYS A 48 1.347 11.722 -3.125 1.00 0.00 N ATOM 574 CA LYS A 48 0.374 12.383 -3.980 1.00 0.00 C ATOM 575 C LYS A 48 0.804 13.817 -4.268 1.00 0.00 C ATOM 576 O LYS A 48 0.225 14.489 -5.121 1.00 0.00 O ATOM 577 CB LYS A 48 -0.998 12.378 -3.299 1.00 0.00 C ATOM 578 CG LYS A 48 -1.306 13.767 -2.721 1.00 0.00 C ATOM 579 CD LYS A 48 -2.522 13.684 -1.809 1.00 0.00 C ATOM 580 CE LYS A 48 -2.796 15.066 -1.210 1.00 0.00 C ATOM 581 NZ LYS A 48 -3.074 16.038 -2.306 1.00 0.00 N ATOM 0 H LYS A 48 1.085 11.662 -2.141 1.00 0.00 H new ATOM 0 HA LYS A 48 0.312 11.842 -4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.768 12.096 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.015 11.633 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.446 14.139 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.493 14.475 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.390 13.339 -2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.347 12.958 -1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.646 15.017 -0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.938 15.397 -0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.580 16.861 -1.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.177 16.350 -2.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.660 15.582 -3.034 1.00 0.00 H new ATOM 595 N GLU A 49 1.817 14.284 -3.546 1.00 0.00 N ATOM 596 CA GLU A 49 2.300 15.642 -3.729 1.00 0.00 C ATOM 597 C GLU A 49 3.381 15.686 -4.803 1.00 0.00 C ATOM 598 O GLU A 49 3.696 16.752 -5.333 1.00 0.00 O ATOM 599 CB GLU A 49 2.862 16.180 -2.407 1.00 0.00 C ATOM 600 CG GLU A 49 1.725 16.332 -1.392 1.00 0.00 C ATOM 601 CD GLU A 49 2.277 16.816 -0.055 1.00 0.00 C ATOM 602 OE1 GLU A 49 1.493 16.969 0.867 1.00 0.00 O ATOM 603 OE2 GLU A 49 3.476 17.026 0.027 1.00 0.00 O ATOM 0 H GLU A 49 2.314 13.746 -2.836 1.00 0.00 H new ATOM 0 HA GLU A 49 1.465 16.266 -4.047 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.621 15.501 -2.019 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.348 17.142 -2.571 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.985 17.040 -1.766 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.215 15.378 -1.260 1.00 0.00 H new ATOM 610 N LYS A 50 3.962 14.528 -5.105 1.00 0.00 N ATOM 611 CA LYS A 50 5.022 14.458 -6.096 1.00 0.00 C ATOM 612 C LYS A 50 4.432 14.205 -7.474 1.00 0.00 C ATOM 613 O LYS A 50 4.439 15.082 -8.337 1.00 0.00 O ATOM 614 CB LYS A 50 5.963 13.308 -5.743 1.00 0.00 C ATOM 615 CG LYS A 50 6.117 13.209 -4.223 1.00 0.00 C ATOM 616 CD LYS A 50 7.020 14.330 -3.712 1.00 0.00 C ATOM 617 CE LYS A 50 6.833 14.478 -2.205 1.00 0.00 C ATOM 618 NZ LYS A 50 7.970 15.257 -1.635 1.00 0.00 N ATOM 0 H LYS A 50 3.717 13.634 -4.679 1.00 0.00 H new ATOM 0 HA LYS A 50 5.566 15.403 -6.103 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.571 12.371 -6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.937 13.468 -6.206 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.139 13.273 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.539 12.241 -3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.062 14.107 -3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.777 15.266 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.890 14.983 -1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.781 13.495 -1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.842 15.357 -0.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.863 14.758 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.000 16.199 -2.074 1.00 0.00 H new ATOM 632 N GLY A 51 3.919 12.998 -7.667 1.00 0.00 N ATOM 633 CA GLY A 51 3.320 12.636 -8.955 1.00 0.00 C ATOM 634 C GLY A 51 2.924 11.166 -8.995 1.00 0.00 C ATOM 635 O GLY A 51 2.863 10.560 -10.066 1.00 0.00 O ATOM 0 H GLY A 51 3.902 12.259 -6.964 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.441 13.255 -9.135 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.027 12.845 -9.758 1.00 0.00 H new ATOM 639 N PHE A 52 2.657 10.599 -7.826 1.00 0.00 N ATOM 640 CA PHE A 52 2.275 9.199 -7.747 1.00 0.00 C ATOM 641 C PHE A 52 0.777 9.075 -7.513 1.00 0.00 C ATOM 642 O PHE A 52 0.178 8.050 -7.839 1.00 0.00 O ATOM 643 CB PHE A 52 3.026 8.522 -6.605 1.00 0.00 C ATOM 644 CG PHE A 52 4.510 8.746 -6.768 1.00 0.00 C ATOM 645 CD1 PHE A 52 5.187 9.603 -5.894 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.204 8.102 -7.795 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.561 9.818 -6.048 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.576 8.315 -7.948 1.00 0.00 C ATOM 649 CZ PHE A 52 7.257 9.173 -7.076 1.00 0.00 C ATOM 0 H PHE A 52 2.698 11.083 -6.929 1.00 0.00 H new ATOM 0 HA PHE A 52 2.530 8.713 -8.689 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.691 8.923 -5.648 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.808 7.454 -6.597 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.649 10.099 -5.100 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.681 7.441 -8.470 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.083 10.481 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 52 7.113 7.816 -8.741 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.318 9.337 -7.197 1.00 0.00 H new ATOM 659 N LYS A 53 0.178 10.130 -6.951 1.00 0.00 N ATOM 660 CA LYS A 53 -1.258 10.141 -6.681 1.00 0.00 C ATOM 661 C LYS A 53 -1.762 8.731 -6.389 1.00 0.00 C ATOM 662 O LYS A 53 -2.828 8.325 -6.853 1.00 0.00 O ATOM 663 CB LYS A 53 -2.003 10.736 -7.876 1.00 0.00 C ATOM 664 CG LYS A 53 -1.227 10.440 -9.165 1.00 0.00 C ATOM 665 CD LYS A 53 -2.048 10.894 -10.370 1.00 0.00 C ATOM 666 CE LYS A 53 -3.062 9.806 -10.723 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.295 10.437 -11.271 1.00 0.00 N ATOM 0 H LYS A 53 0.666 10.983 -6.676 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.445 10.757 -5.801 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.006 10.314 -7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.117 11.812 -7.747 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.267 10.956 -9.151 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.015 9.373 -9.237 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.562 11.828 -10.144 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.393 11.088 -11.220 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.636 9.120 -11.455 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.304 9.218 -9.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -4.986 9.698 -11.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.704 11.075 -10.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.057 10.980 -12.126 1.00 0.00 H new ATOM 681 N VAL A 54 -0.987 7.985 -5.616 1.00 0.00 N ATOM 682 CA VAL A 54 -1.370 6.620 -5.273 1.00 0.00 C ATOM 683 C VAL A 54 -2.267 6.613 -4.036 1.00 0.00 C ATOM 684 O VAL A 54 -2.286 7.574 -3.268 1.00 0.00 O ATOM 685 CB VAL A 54 -0.125 5.767 -5.022 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.781 6.474 -4.021 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.545 4.404 -4.467 1.00 0.00 C ATOM 0 H VAL A 54 -0.100 8.294 -5.218 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.925 6.196 -6.110 1.00 0.00 H new ATOM 0 HB VAL A 54 0.415 5.624 -5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.668 5.867 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.079 7.443 -4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.244 6.618 -3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.341 3.795 -4.288 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.085 4.543 -3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.191 3.901 -5.187 1.00 0.00 H new ATOM 697 N ALA A 55 -3.018 5.532 -3.861 1.00 0.00 N ATOM 698 CA ALA A 55 -3.925 5.412 -2.726 1.00 0.00 C ATOM 699 C ALA A 55 -3.291 4.603 -1.596 1.00 0.00 C ATOM 700 O ALA A 55 -2.335 3.850 -1.805 1.00 0.00 O ATOM 701 CB ALA A 55 -5.225 4.737 -3.169 1.00 0.00 C ATOM 0 H ALA A 55 -3.017 4.728 -4.489 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.137 6.415 -2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.899 4.650 -2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.699 5.336 -3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.004 3.744 -3.560 1.00 0.00 H new ATOM 707 N ARG A 56 -3.829 4.769 -0.395 1.00 0.00 N ATOM 708 CA ARG A 56 -3.311 4.059 0.765 1.00 0.00 C ATOM 709 C ARG A 56 -3.478 2.558 0.583 1.00 0.00 C ATOM 710 O ARG A 56 -2.754 1.764 1.181 1.00 0.00 O ATOM 711 CB ARG A 56 -4.049 4.501 2.027 1.00 0.00 C ATOM 712 CG ARG A 56 -3.255 4.085 3.270 1.00 0.00 C ATOM 713 CD ARG A 56 -4.125 4.256 4.515 1.00 0.00 C ATOM 714 NE ARG A 56 -4.704 5.589 4.553 1.00 0.00 N ATOM 715 CZ ARG A 56 -5.691 5.879 5.393 1.00 0.00 C ATOM 716 NH1 ARG A 56 -6.141 4.969 6.214 1.00 0.00 N ATOM 717 NH2 ARG A 56 -6.214 7.073 5.398 1.00 0.00 N ATOM 0 H ARG A 56 -4.618 5.385 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.251 4.293 0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.187 5.582 2.018 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.043 4.053 2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.934 3.047 3.178 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.353 4.691 3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.918 3.508 4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.526 4.088 5.410 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.348 6.311 3.927 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.734 4.034 6.211 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.899 5.194 6.858 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.865 7.785 4.757 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.972 7.295 6.043 1.00 0.00 H new ATOM 731 N ARG A 57 -4.444 2.174 -0.242 1.00 0.00 N ATOM 732 CA ARG A 57 -4.700 0.770 -0.494 1.00 0.00 C ATOM 733 C ARG A 57 -3.531 0.118 -1.224 1.00 0.00 C ATOM 734 O ARG A 57 -3.190 -1.032 -0.951 1.00 0.00 O ATOM 735 CB ARG A 57 -5.969 0.611 -1.334 1.00 0.00 C ATOM 736 CG ARG A 57 -7.207 0.799 -0.450 1.00 0.00 C ATOM 737 CD ARG A 57 -7.828 -0.565 -0.140 1.00 0.00 C ATOM 738 NE ARG A 57 -6.902 -1.376 0.642 1.00 0.00 N ATOM 739 CZ ARG A 57 -6.835 -1.262 1.964 1.00 0.00 C ATOM 740 NH1 ARG A 57 -7.610 -0.417 2.587 1.00 0.00 N ATOM 741 NH2 ARG A 57 -5.995 -1.998 2.640 1.00 0.00 N ATOM 0 H ARG A 57 -5.058 2.815 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.829 0.277 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -5.974 1.342 -2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.988 -0.376 -1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.932 1.304 0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.934 1.435 -0.955 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.759 -0.432 0.410 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.077 -1.078 -1.069 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.295 -2.043 0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.268 0.157 2.059 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.558 -0.330 3.602 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -5.391 -2.660 2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -5.943 -1.911 3.655 1.00 0.00 H new ATOM 755 N THR A 58 -2.928 0.845 -2.166 1.00 0.00 N ATOM 756 CA THR A 58 -1.832 0.313 -2.925 1.00 0.00 C ATOM 757 C THR A 58 -0.536 0.453 -2.156 1.00 0.00 C ATOM 758 O THR A 58 0.295 -0.455 -2.137 1.00 0.00 O ATOM 759 CB THR A 58 -1.729 1.067 -4.244 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.034 1.356 -4.725 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.001 0.210 -5.262 1.00 0.00 C ATOM 0 H THR A 58 -3.191 1.800 -2.410 1.00 0.00 H new ATOM 0 HA THR A 58 -2.009 -0.746 -3.114 1.00 0.00 H new ATOM 0 HB THR A 58 -1.180 1.996 -4.088 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.970 1.843 -5.573 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.927 0.750 -6.206 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.000 -0.019 -4.896 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.552 -0.718 -5.417 1.00 0.00 H new ATOM 769 N VAL A 59 -0.359 1.616 -1.545 1.00 0.00 N ATOM 770 CA VAL A 59 0.855 1.880 -0.806 1.00 0.00 C ATOM 771 C VAL A 59 0.979 0.936 0.386 1.00 0.00 C ATOM 772 O VAL A 59 2.082 0.575 0.799 1.00 0.00 O ATOM 773 CB VAL A 59 0.878 3.330 -0.316 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.322 3.409 1.102 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.323 3.858 -0.322 1.00 0.00 C ATOM 0 H VAL A 59 -1.035 2.380 -1.549 1.00 0.00 H new ATOM 0 HA VAL A 59 1.699 1.714 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 59 0.263 3.936 -0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.342 4.444 1.443 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.705 3.043 1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.931 2.796 1.766 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.335 4.890 0.027 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.937 3.245 0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.722 3.813 -1.335 1.00 0.00 H new ATOM 785 N ALA A 60 -0.166 0.561 0.945 1.00 0.00 N ATOM 786 CA ALA A 60 -0.197 -0.322 2.098 1.00 0.00 C ATOM 787 C ALA A 60 0.141 -1.754 1.701 1.00 0.00 C ATOM 788 O ALA A 60 0.851 -2.457 2.416 1.00 0.00 O ATOM 789 CB ALA A 60 -1.581 -0.282 2.741 1.00 0.00 C ATOM 0 H ALA A 60 -1.085 0.857 0.616 1.00 0.00 H new ATOM 0 HA ALA A 60 0.551 0.023 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.600 -0.946 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.805 0.736 3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.328 -0.608 2.017 1.00 0.00 H new ATOM 795 N LYS A 61 -0.381 -2.178 0.556 1.00 0.00 N ATOM 796 CA LYS A 61 -0.137 -3.521 0.059 1.00 0.00 C ATOM 797 C LYS A 61 1.297 -3.665 -0.440 1.00 0.00 C ATOM 798 O LYS A 61 1.901 -4.731 -0.326 1.00 0.00 O ATOM 799 CB LYS A 61 -1.116 -3.843 -1.064 1.00 0.00 C ATOM 800 CG LYS A 61 -2.524 -4.004 -0.484 1.00 0.00 C ATOM 801 CD LYS A 61 -3.505 -4.329 -1.613 1.00 0.00 C ATOM 802 CE LYS A 61 -4.930 -4.358 -1.060 1.00 0.00 C ATOM 803 NZ LYS A 61 -5.104 -5.550 -0.181 1.00 0.00 N ATOM 0 H LYS A 61 -0.977 -1.608 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.285 -4.224 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.107 -3.047 -1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.814 -4.758 -1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.533 -4.800 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.827 -3.088 0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.426 -3.583 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.257 -5.293 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.130 -3.447 -0.497 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.648 -4.391 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.112 -5.672 0.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.753 -6.397 -0.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.568 -5.413 0.700 1.00 0.00 H new ATOM 817 N TYR A 62 1.825 -2.590 -1.012 1.00 0.00 N ATOM 818 CA TYR A 62 3.184 -2.611 -1.548 1.00 0.00 C ATOM 819 C TYR A 62 4.221 -2.786 -0.442 1.00 0.00 C ATOM 820 O TYR A 62 5.029 -3.713 -0.472 1.00 0.00 O ATOM 821 CB TYR A 62 3.460 -1.303 -2.294 1.00 0.00 C ATOM 822 CG TYR A 62 3.071 -1.457 -3.743 1.00 0.00 C ATOM 823 CD1 TYR A 62 1.973 -2.242 -4.097 1.00 0.00 C ATOM 824 CD2 TYR A 62 3.828 -0.822 -4.731 1.00 0.00 C ATOM 825 CE1 TYR A 62 1.634 -2.393 -5.452 1.00 0.00 C ATOM 826 CE2 TYR A 62 3.492 -0.965 -6.079 1.00 0.00 C ATOM 827 CZ TYR A 62 2.396 -1.753 -6.444 1.00 0.00 C ATOM 828 OH TYR A 62 2.067 -1.898 -7.779 1.00 0.00 O ATOM 0 H TYR A 62 1.340 -1.699 -1.117 1.00 0.00 H new ATOM 0 HA TYR A 62 3.263 -3.459 -2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.897 -0.488 -1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.516 -1.043 -2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.387 -2.731 -3.333 1.00 0.00 H new ATOM 0 HD2 TYR A 62 4.678 -0.217 -4.451 1.00 0.00 H new ATOM 0 HE1 TYR A 62 0.787 -3.002 -5.731 1.00 0.00 H new ATOM 0 HE2 TYR A 62 4.078 -0.468 -6.838 1.00 0.00 H new ATOM 0 HH TYR A 62 2.697 -1.387 -8.329 1.00 0.00 H new ATOM 838 N ARG A 63 4.200 -1.897 0.534 1.00 0.00 N ATOM 839 CA ARG A 63 5.154 -1.982 1.627 1.00 0.00 C ATOM 840 C ARG A 63 5.372 -3.430 2.051 1.00 0.00 C ATOM 841 O ARG A 63 6.459 -3.800 2.492 1.00 0.00 O ATOM 842 CB ARG A 63 4.659 -1.169 2.820 1.00 0.00 C ATOM 843 CG ARG A 63 3.240 -1.609 3.191 1.00 0.00 C ATOM 844 CD ARG A 63 3.067 -1.594 4.710 1.00 0.00 C ATOM 845 NE ARG A 63 3.902 -0.558 5.301 1.00 0.00 N ATOM 846 CZ ARG A 63 3.564 0.721 5.230 1.00 0.00 C ATOM 847 NH1 ARG A 63 2.460 1.072 4.630 1.00 0.00 N ATOM 848 NH2 ARG A 63 4.336 1.628 5.762 1.00 0.00 N ATOM 0 H ARG A 63 3.544 -1.118 0.594 1.00 0.00 H new ATOM 0 HA ARG A 63 6.103 -1.576 1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.327 -1.308 3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.669 -0.106 2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.511 -0.944 2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.048 -2.610 2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.022 -1.417 4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.334 -2.567 5.123 1.00 0.00 H new ATOM 0 HE ARG A 63 4.764 -0.822 5.779 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.857 0.362 4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.200 2.057 4.576 1.00 0.00 H new ATOM 0 HH21 ARG A 63 5.198 1.352 6.232 1.00 0.00 H new ATOM 0 HH22 ARG A 63 4.077 2.613 5.708 1.00 0.00 H new ATOM 862 N GLU A 64 4.333 -4.242 1.919 1.00 0.00 N ATOM 863 CA GLU A 64 4.417 -5.647 2.298 1.00 0.00 C ATOM 864 C GLU A 64 4.985 -6.484 1.159 1.00 0.00 C ATOM 865 O GLU A 64 5.601 -7.526 1.389 1.00 0.00 O ATOM 866 CB GLU A 64 3.026 -6.171 2.669 1.00 0.00 C ATOM 867 CG GLU A 64 3.138 -7.616 3.160 1.00 0.00 C ATOM 868 CD GLU A 64 1.767 -8.132 3.587 1.00 0.00 C ATOM 869 OE1 GLU A 64 0.787 -7.470 3.286 1.00 0.00 O ATOM 870 OE2 GLU A 64 1.716 -9.181 4.207 1.00 0.00 O ATOM 0 H GLU A 64 3.425 -3.955 1.554 1.00 0.00 H new ATOM 0 HA GLU A 64 5.082 -5.728 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.585 -5.545 3.445 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.364 -6.120 1.804 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.542 -8.247 2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.833 -7.671 3.998 1.00 0.00 H new ATOM 877 N MET A 65 4.776 -6.021 -0.069 1.00 0.00 N ATOM 878 CA MET A 65 5.265 -6.730 -1.236 1.00 0.00 C ATOM 879 C MET A 65 6.771 -6.555 -1.378 1.00 0.00 C ATOM 880 O MET A 65 7.474 -7.469 -1.802 1.00 0.00 O ATOM 881 CB MET A 65 4.539 -6.219 -2.486 1.00 0.00 C ATOM 882 CG MET A 65 5.393 -5.165 -3.196 1.00 0.00 C ATOM 883 SD MET A 65 4.435 -4.394 -4.521 1.00 0.00 S ATOM 884 CE MET A 65 4.378 -5.826 -5.625 1.00 0.00 C ATOM 0 H MET A 65 4.272 -5.159 -0.277 1.00 0.00 H new ATOM 0 HA MET A 65 5.062 -7.794 -1.118 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.335 -7.049 -3.162 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.576 -5.791 -2.207 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.720 -4.408 -2.483 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.291 -5.627 -3.605 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.223 -5.489 -6.650 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.319 -6.373 -5.561 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.558 -6.480 -5.330 1.00 0.00 H new ATOM 894 N LEU A 66 7.255 -5.373 -1.024 1.00 0.00 N ATOM 895 CA LEU A 66 8.676 -5.086 -1.121 1.00 0.00 C ATOM 896 C LEU A 66 9.456 -5.907 -0.113 1.00 0.00 C ATOM 897 O LEU A 66 10.192 -6.822 -0.478 1.00 0.00 O ATOM 898 CB LEU A 66 8.911 -3.603 -0.863 1.00 0.00 C ATOM 899 CG LEU A 66 8.713 -2.801 -2.177 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.765 -1.608 -1.946 1.00 0.00 C ATOM 901 CD2 LEU A 66 10.074 -2.277 -2.692 1.00 0.00 C ATOM 0 H LEU A 66 6.688 -4.603 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 66 9.020 -5.346 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.221 -3.244 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.919 -3.447 -0.480 1.00 0.00 H new ATOM 0 HG LEU A 66 8.274 -3.468 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.639 -1.058 -2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.796 -1.974 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.189 -0.947 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.923 -1.716 -3.614 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.521 -1.626 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.739 -3.119 -2.885 1.00 0.00 H new ATOM 913 N GLY A 67 9.293 -5.569 1.157 1.00 0.00 N ATOM 914 CA GLY A 67 9.990 -6.283 2.214 1.00 0.00 C ATOM 915 C GLY A 67 9.569 -5.772 3.580 1.00 0.00 C ATOM 916 O GLY A 67 9.096 -6.534 4.424 1.00 0.00 O ATOM 0 H GLY A 67 8.690 -4.812 1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 67 9.778 -7.350 2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.066 -6.162 2.092 1.00 0.00 H new ATOM 920 N ILE A 68 9.758 -4.477 3.799 1.00 0.00 N ATOM 921 CA ILE A 68 9.407 -3.884 5.078 1.00 0.00 C ATOM 922 C ILE A 68 7.977 -4.271 5.481 1.00 0.00 C ATOM 923 O ILE A 68 7.058 -4.173 4.673 1.00 0.00 O ATOM 924 CB ILE A 68 9.525 -2.356 5.003 1.00 0.00 C ATOM 925 CG1 ILE A 68 10.955 -1.989 4.614 1.00 0.00 C ATOM 926 CG2 ILE A 68 9.203 -1.728 6.366 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.929 -1.106 3.369 1.00 0.00 C ATOM 0 H ILE A 68 10.147 -3.827 3.116 1.00 0.00 H new ATOM 0 HA ILE A 68 10.099 -4.263 5.830 1.00 0.00 H new ATOM 0 HB ILE A 68 8.819 -1.980 4.262 1.00 0.00 H new ATOM 0 HG12 ILE A 68 11.444 -1.465 5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.535 -2.892 4.421 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.291 -0.644 6.297 1.00 0.00 H new ATOM 0 HG22 ILE A 68 8.186 -1.992 6.657 1.00 0.00 H new ATOM 0 HG23 ILE A 68 9.903 -2.102 7.113 1.00 0.00 H new ATOM 0 HD11 ILE A 68 11.949 -0.842 3.089 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.456 -1.647 2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 68 10.364 -0.198 3.579 1.00 0.00 H new ATOM 939 N PRO A 69 7.767 -4.680 6.706 1.00 0.00 N ATOM 940 CA PRO A 69 6.411 -5.065 7.199 1.00 0.00 C ATOM 941 C PRO A 69 5.490 -3.856 7.340 1.00 0.00 C ATOM 942 O PRO A 69 4.422 -3.795 6.726 1.00 0.00 O ATOM 943 CB PRO A 69 6.690 -5.712 8.555 1.00 0.00 C ATOM 944 CG PRO A 69 7.979 -5.123 9.014 1.00 0.00 C ATOM 945 CD PRO A 69 8.783 -4.815 7.759 1.00 0.00 C ATOM 0 HA PRO A 69 5.893 -5.731 6.509 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.888 -5.503 9.263 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.762 -6.796 8.466 1.00 0.00 H new ATOM 0 HG2 PRO A 69 7.807 -4.218 9.596 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.516 -5.819 9.658 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.364 -3.899 7.872 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.489 -5.614 7.532 1.00 0.00 H new ATOM 953 N SER A 70 5.914 -2.895 8.150 1.00 0.00 N ATOM 954 CA SER A 70 5.128 -1.687 8.362 1.00 0.00 C ATOM 955 C SER A 70 6.035 -0.484 8.618 1.00 0.00 C ATOM 956 O SER A 70 5.564 0.609 8.927 1.00 0.00 O ATOM 957 CB SER A 70 4.187 -1.873 9.547 1.00 0.00 C ATOM 958 OG SER A 70 4.934 -1.815 10.756 1.00 0.00 O ATOM 0 H SER A 70 6.792 -2.928 8.668 1.00 0.00 H new ATOM 0 HA SER A 70 4.546 -1.502 7.460 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.421 -1.098 9.542 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.672 -2.831 9.470 1.00 0.00 H new ATOM 0 HG SER A 70 4.331 -1.933 11.519 1.00 0.00 H new ATOM 964 N SER A 71 7.335 -0.703 8.494 1.00 0.00 N ATOM 965 CA SER A 71 8.310 0.356 8.720 1.00 0.00 C ATOM 966 C SER A 71 8.368 0.728 10.198 1.00 0.00 C ATOM 967 O SER A 71 9.360 1.287 10.661 1.00 0.00 O ATOM 968 CB SER A 71 7.935 1.590 7.890 1.00 0.00 C ATOM 969 OG SER A 71 7.135 2.461 8.680 1.00 0.00 O ATOM 0 H SER A 71 7.740 -1.603 8.238 1.00 0.00 H new ATOM 0 HA SER A 71 9.292 -0.005 8.414 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.835 2.106 7.557 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.391 1.289 6.995 1.00 0.00 H new ATOM 0 HG SER A 71 6.224 2.105 8.738 1.00 0.00 H new ATOM 975 N ARG A 72 7.307 0.402 10.935 1.00 0.00 N ATOM 976 CA ARG A 72 7.248 0.693 12.354 1.00 0.00 C ATOM 977 C ARG A 72 8.118 -0.284 13.125 1.00 0.00 C ATOM 978 O ARG A 72 8.736 0.070 14.129 1.00 0.00 O ATOM 979 CB ARG A 72 5.805 0.611 12.845 1.00 0.00 C ATOM 980 CG ARG A 72 5.749 1.018 14.315 1.00 0.00 C ATOM 981 CD ARG A 72 4.308 0.928 14.809 1.00 0.00 C ATOM 982 NE ARG A 72 3.884 -0.466 14.884 1.00 0.00 N ATOM 983 CZ ARG A 72 2.633 -0.788 15.199 1.00 0.00 C ATOM 984 NH1 ARG A 72 1.766 0.147 15.480 1.00 0.00 N ATOM 985 NH2 ARG A 72 2.274 -2.042 15.236 1.00 0.00 N ATOM 0 H ARG A 72 6.479 -0.065 10.566 1.00 0.00 H new ATOM 0 HA ARG A 72 7.621 1.703 12.522 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.168 1.266 12.250 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.424 -0.403 12.722 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.390 0.367 14.909 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.125 2.034 14.437 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.223 1.394 15.791 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.651 1.479 14.136 1.00 0.00 H new ATOM 0 HE ARG A 72 4.559 -1.206 14.691 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.048 1.127 15.458 1.00 0.00 H new ATOM 0 HH12 ARG A 72 0.807 -0.103 15.721 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.953 -2.773 15.024 1.00 0.00 H new ATOM 0 HH22 ARG A 72 1.315 -2.291 15.477 1.00 0.00 H new ATOM 999 N GLU A 73 8.133 -1.528 12.659 1.00 0.00 N ATOM 1000 CA GLU A 73 8.901 -2.568 13.327 1.00 0.00 C ATOM 1001 C GLU A 73 10.394 -2.266 13.261 1.00 0.00 C ATOM 1002 O GLU A 73 11.129 -2.496 14.223 1.00 0.00 O ATOM 1003 CB GLU A 73 8.633 -3.931 12.684 1.00 0.00 C ATOM 1004 CG GLU A 73 7.162 -4.024 12.289 1.00 0.00 C ATOM 1005 CD GLU A 73 6.830 -5.437 11.823 1.00 0.00 C ATOM 1006 OE1 GLU A 73 5.675 -5.681 11.516 1.00 0.00 O ATOM 1007 OE2 GLU A 73 7.735 -6.255 11.781 1.00 0.00 O ATOM 0 H GLU A 73 7.627 -1.837 11.829 1.00 0.00 H new ATOM 0 HA GLU A 73 8.588 -2.593 14.371 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.266 -4.062 11.806 1.00 0.00 H new ATOM 0 HB3 GLU A 73 8.885 -4.730 13.381 1.00 0.00 H new ATOM 0 HG2 GLU A 73 6.533 -3.756 13.137 1.00 0.00 H new ATOM 0 HG3 GLU A 73 6.946 -3.311 11.494 1.00 0.00 H new ATOM 1014 N ARG A 74 10.831 -1.754 12.118 1.00 0.00 N ATOM 1015 CA ARG A 74 12.234 -1.424 11.926 1.00 0.00 C ATOM 1016 C ARG A 74 12.657 -0.334 12.904 1.00 0.00 C ATOM 1017 O ARG A 74 13.780 -0.343 13.406 1.00 0.00 O ATOM 1018 CB ARG A 74 12.470 -0.945 10.494 1.00 0.00 C ATOM 1019 CG ARG A 74 12.265 -2.113 9.528 1.00 0.00 C ATOM 1020 CD ARG A 74 12.536 -1.648 8.099 1.00 0.00 C ATOM 1021 NE ARG A 74 12.335 -2.748 7.162 1.00 0.00 N ATOM 1022 CZ ARG A 74 13.335 -3.553 6.819 1.00 0.00 C ATOM 1023 NH1 ARG A 74 14.524 -3.371 7.326 1.00 0.00 N ATOM 1024 NH2 ARG A 74 13.129 -4.528 5.977 1.00 0.00 N ATOM 0 H ARG A 74 10.235 -1.559 11.313 1.00 0.00 H new ATOM 0 HA ARG A 74 12.829 -2.319 12.108 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.783 -0.134 10.252 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.480 -0.548 10.393 1.00 0.00 H new ATOM 0 HG2 ARG A 74 12.933 -2.934 9.787 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.247 -2.493 9.611 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.873 -0.821 7.847 1.00 0.00 H new ATOM 0 HD3 ARG A 74 13.557 -1.274 8.018 1.00 0.00 H new ATOM 0 HE ARG A 74 11.409 -2.902 6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 74 14.686 -2.610 7.986 1.00 0.00 H new ATOM 0 HH12 ARG A 74 15.291 -3.989 7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 74 12.200 -4.673 5.582 1.00 0.00 H new ATOM 0 HH22 ARG A 74 13.897 -5.146 5.714 1.00 0.00 H new