USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 420 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -173:sc= -0.177 (180deg=-0.274) USER MOD Single : A 1 SER OG : rot -15:sc= 0.431! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -36:sc= -2.1 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 157:sc= -1.62 (180deg=-3.24) USER MOD Single : A 21 LYS NZ :NH3+ 158:sc= 0.157 (180deg=0.00944) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.238 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.166 USER MOD Single : A 29 SER OG : rot 91:sc= 0.00394 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.657 K(o=-0.66,f=-0.15) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0199 K(o=-0.02,f=-1.1) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -165:sc= -4.56! USER MOD Single : A 63 SER OG : rot 95:sc= -0.72 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.556 6.775 14.457 1.00 0.00 N ATOM 2 CA SER A 1 5.710 6.741 13.277 1.00 0.00 C ATOM 3 C SER A 1 6.572 6.658 12.016 1.00 0.00 C ATOM 4 O SER A 1 6.060 6.423 10.923 1.00 0.00 O ATOM 5 CB SER A 1 4.799 7.969 13.216 1.00 0.00 C ATOM 6 OG SER A 1 4.216 8.139 11.927 1.00 0.00 O ATOM 0 H1 SER A 1 5.965 6.712 15.310 1.00 0.00 H new ATOM 0 H2 SER A 1 7.217 5.972 14.434 1.00 0.00 H new ATOM 0 H3 SER A 1 7.093 7.665 14.474 1.00 0.00 H new ATOM 0 HA SER A 1 5.078 5.855 13.336 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.009 7.872 13.961 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.373 8.859 13.474 1.00 0.00 H new ATOM 0 HG SER A 1 4.694 7.584 11.276 1.00 0.00 H new ATOM 11 N ASP A 2 7.868 6.853 12.211 1.00 0.00 N ATOM 12 CA ASP A 2 8.807 6.803 11.103 1.00 0.00 C ATOM 13 C ASP A 2 8.780 5.405 10.480 1.00 0.00 C ATOM 14 O ASP A 2 9.103 5.239 9.305 1.00 0.00 O ATOM 15 CB ASP A 2 10.235 7.080 11.578 1.00 0.00 C ATOM 16 CG ASP A 2 10.360 8.158 12.656 1.00 0.00 C ATOM 17 OD1 ASP A 2 10.193 7.798 13.841 1.00 0.00 O ATOM 18 OD2 ASP A 2 10.617 9.320 12.271 1.00 0.00 O ATOM 0 H ASP A 2 8.290 7.046 13.119 1.00 0.00 H new ATOM 0 HA ASP A 2 8.514 7.563 10.378 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.661 6.153 11.962 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.837 7.375 10.719 1.00 0.00 H new ATOM 22 N ASP A 3 8.392 4.436 11.296 1.00 0.00 N ATOM 23 CA ASP A 3 8.318 3.058 10.839 1.00 0.00 C ATOM 24 C ASP A 3 7.253 2.944 9.747 1.00 0.00 C ATOM 25 O ASP A 3 7.278 2.011 8.946 1.00 0.00 O ATOM 26 CB ASP A 3 7.926 2.120 11.982 1.00 0.00 C ATOM 27 CG ASP A 3 8.972 1.979 13.090 1.00 0.00 C ATOM 28 OD1 ASP A 3 9.141 2.965 13.839 1.00 0.00 O ATOM 29 OD2 ASP A 3 9.578 0.888 13.163 1.00 0.00 O ATOM 0 H ASP A 3 8.126 4.577 12.270 1.00 0.00 H new ATOM 0 HA ASP A 3 9.300 2.775 10.460 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.996 2.479 12.424 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.722 1.133 11.568 1.00 0.00 H new ATOM 33 N LYS A 4 6.341 3.906 9.751 1.00 0.00 N ATOM 34 CA LYS A 4 5.269 3.925 8.771 1.00 0.00 C ATOM 35 C LYS A 4 5.616 4.917 7.659 1.00 0.00 C ATOM 36 O LYS A 4 5.303 4.683 6.493 1.00 0.00 O ATOM 37 CB LYS A 4 3.927 4.207 9.449 1.00 0.00 C ATOM 38 CG LYS A 4 3.677 3.228 10.599 1.00 0.00 C ATOM 39 CD LYS A 4 3.704 3.948 11.948 1.00 0.00 C ATOM 40 CE LYS A 4 4.417 3.105 13.006 1.00 0.00 C ATOM 41 NZ LYS A 4 3.675 3.142 14.286 1.00 0.00 N ATOM 0 H LYS A 4 6.323 4.678 10.418 1.00 0.00 H new ATOM 0 HA LYS A 4 5.164 2.946 8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.914 5.229 9.828 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.122 4.128 8.718 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.712 2.740 10.463 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.435 2.445 10.586 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.209 4.908 11.842 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.685 4.159 12.272 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.505 2.075 12.660 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.430 3.479 13.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.173 2.564 14.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.613 4.124 14.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.717 2.764 14.143 1.00 0.00 H new ATOM 51 N ILE A 5 6.260 6.003 8.060 1.00 0.00 N ATOM 52 CA ILE A 5 6.655 7.031 7.113 1.00 0.00 C ATOM 53 C ILE A 5 7.435 6.388 5.964 1.00 0.00 C ATOM 54 O ILE A 5 7.387 6.867 4.831 1.00 0.00 O ATOM 55 CB ILE A 5 7.417 8.151 7.824 1.00 0.00 C ATOM 56 CG1 ILE A 5 6.933 9.526 7.359 1.00 0.00 C ATOM 57 CG2 ILE A 5 8.927 7.986 7.645 1.00 0.00 C ATOM 58 CD1 ILE A 5 7.484 9.862 5.972 1.00 0.00 C ATOM 0 H ILE A 5 6.518 6.193 9.028 1.00 0.00 H new ATOM 0 HA ILE A 5 5.776 7.504 6.676 1.00 0.00 H new ATOM 0 HB ILE A 5 7.209 8.080 8.892 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.843 9.543 7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.248 10.287 8.073 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.445 8.795 8.160 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.241 7.030 8.064 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.173 8.015 6.584 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.124 10.844 5.666 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.573 9.868 6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.147 9.113 5.255 1.00 0.00 H new ATOM 69 N GLY A 6 8.137 5.315 6.296 1.00 0.00 N ATOM 70 CA GLY A 6 8.927 4.602 5.306 1.00 0.00 C ATOM 71 C GLY A 6 8.028 3.941 4.260 1.00 0.00 C ATOM 72 O GLY A 6 8.008 4.357 3.102 1.00 0.00 O ATOM 0 H GLY A 6 8.175 4.922 7.236 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.613 5.293 4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.536 3.844 5.799 1.00 0.00 H new ATOM 76 N LEU A 7 7.306 2.923 4.704 1.00 0.00 N ATOM 77 CA LEU A 7 6.407 2.201 3.820 1.00 0.00 C ATOM 78 C LEU A 7 5.581 3.202 3.010 1.00 0.00 C ATOM 79 O LEU A 7 5.269 2.957 1.846 1.00 0.00 O ATOM 80 CB LEU A 7 5.559 1.206 4.614 1.00 0.00 C ATOM 81 CG LEU A 7 5.816 -0.274 4.325 1.00 0.00 C ATOM 82 CD1 LEU A 7 7.271 -0.647 4.624 1.00 0.00 C ATOM 83 CD2 LEU A 7 4.830 -1.162 5.087 1.00 0.00 C ATOM 0 H LEU A 7 7.325 2.581 5.665 1.00 0.00 H new ATOM 0 HA LEU A 7 6.974 1.604 3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.727 1.383 5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.508 1.417 4.418 1.00 0.00 H new ATOM 0 HG LEU A 7 5.650 -0.447 3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.427 -1.704 4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.935 -0.049 4.000 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.488 -0.454 5.675 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.035 -2.209 4.863 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.940 -0.992 6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.812 -0.919 4.783 1.00 0.00 H new ATOM 94 N LYS A 8 5.252 4.310 3.658 1.00 0.00 N ATOM 95 CA LYS A 8 4.470 5.350 3.013 1.00 0.00 C ATOM 96 C LYS A 8 5.303 5.997 1.903 1.00 0.00 C ATOM 97 O LYS A 8 4.790 6.281 0.822 1.00 0.00 O ATOM 98 CB LYS A 8 3.945 6.348 4.048 1.00 0.00 C ATOM 99 CG LYS A 8 3.234 7.520 3.370 1.00 0.00 C ATOM 100 CD LYS A 8 2.786 8.560 4.399 1.00 0.00 C ATOM 101 CE LYS A 8 3.751 9.746 4.435 1.00 0.00 C ATOM 102 NZ LYS A 8 3.297 10.753 5.420 1.00 0.00 N ATOM 0 H LYS A 8 5.513 4.510 4.624 1.00 0.00 H new ATOM 0 HA LYS A 8 3.586 4.922 2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.257 5.845 4.727 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.773 6.720 4.651 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.902 7.985 2.645 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.369 7.154 2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.783 8.910 4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.732 8.101 5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.752 9.401 4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.816 10.200 3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.963 11.552 5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.351 11.095 5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.257 10.321 6.365 1.00 0.00 H new ATOM 112 N VAL A 9 6.574 6.209 2.210 1.00 0.00 N ATOM 113 CA VAL A 9 7.483 6.816 1.253 1.00 0.00 C ATOM 114 C VAL A 9 7.527 5.961 -0.016 1.00 0.00 C ATOM 115 O VAL A 9 7.477 6.488 -1.125 1.00 0.00 O ATOM 116 CB VAL A 9 8.861 7.011 1.890 1.00 0.00 C ATOM 117 CG1 VAL A 9 9.910 7.361 0.834 1.00 0.00 C ATOM 118 CG2 VAL A 9 8.811 8.076 2.987 1.00 0.00 C ATOM 0 H VAL A 9 6.996 5.971 3.108 1.00 0.00 H new ATOM 0 HA VAL A 9 7.129 7.806 0.966 1.00 0.00 H new ATOM 0 HB VAL A 9 9.153 6.067 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.879 7.494 1.314 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.974 6.554 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.625 8.285 0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.803 8.195 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.486 9.024 2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.108 7.768 3.761 1.00 0.00 H new ATOM 128 N LEU A 10 7.620 4.656 0.192 1.00 0.00 N ATOM 129 CA LEU A 10 7.671 3.723 -0.921 1.00 0.00 C ATOM 130 C LEU A 10 6.299 3.664 -1.595 1.00 0.00 C ATOM 131 O LEU A 10 6.201 3.731 -2.819 1.00 0.00 O ATOM 132 CB LEU A 10 8.186 2.360 -0.455 1.00 0.00 C ATOM 133 CG LEU A 10 9.478 1.871 -1.112 1.00 0.00 C ATOM 134 CD1 LEU A 10 10.679 2.088 -0.189 1.00 0.00 C ATOM 135 CD2 LEU A 10 9.349 0.411 -1.551 1.00 0.00 C ATOM 0 H LEU A 10 7.661 4.223 1.114 1.00 0.00 H new ATOM 0 HA LEU A 10 8.382 4.066 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.343 2.402 0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.407 1.619 -0.635 1.00 0.00 H new ATOM 0 HG LEU A 10 9.651 2.464 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.584 1.732 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.780 3.150 0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.529 1.537 0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.280 0.087 -2.015 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.140 -0.213 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.534 0.318 -2.269 1.00 0.00 H new ATOM 146 N TYR A 11 5.272 3.541 -0.766 1.00 0.00 N ATOM 147 CA TYR A 11 3.910 3.472 -1.266 1.00 0.00 C ATOM 148 C TYR A 11 3.546 4.741 -2.041 1.00 0.00 C ATOM 149 O TYR A 11 3.147 4.670 -3.202 1.00 0.00 O ATOM 150 CB TYR A 11 3.012 3.367 -0.032 1.00 0.00 C ATOM 151 CG TYR A 11 1.647 4.038 -0.197 1.00 0.00 C ATOM 152 CD1 TYR A 11 1.003 4.002 -1.417 1.00 0.00 C ATOM 153 CD2 TYR A 11 1.059 4.679 0.875 1.00 0.00 C ATOM 154 CE1 TYR A 11 -0.281 4.633 -1.572 1.00 0.00 C ATOM 155 CE2 TYR A 11 -0.226 5.310 0.720 1.00 0.00 C ATOM 156 CZ TYR A 11 -0.833 5.256 -0.496 1.00 0.00 C ATOM 157 OH TYR A 11 -2.046 5.852 -0.642 1.00 0.00 O ATOM 0 H TYR A 11 5.357 3.487 0.249 1.00 0.00 H new ATOM 0 HA TYR A 11 3.792 2.625 -1.942 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.861 2.314 0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.526 3.816 0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.463 3.500 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.563 4.707 1.830 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.795 4.612 -2.522 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.697 5.815 1.550 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.113 6.242 -1.538 1.00 0.00 H new ATOM 166 N LYS A 12 3.697 5.871 -1.366 1.00 0.00 N ATOM 167 CA LYS A 12 3.389 7.153 -1.976 1.00 0.00 C ATOM 168 C LYS A 12 4.171 7.291 -3.284 1.00 0.00 C ATOM 169 O LYS A 12 3.636 7.769 -4.284 1.00 0.00 O ATOM 170 CB LYS A 12 3.641 8.292 -0.986 1.00 0.00 C ATOM 171 CG LYS A 12 5.139 8.527 -0.790 1.00 0.00 C ATOM 172 CD LYS A 12 5.721 9.348 -1.941 1.00 0.00 C ATOM 173 CE LYS A 12 6.205 10.715 -1.450 1.00 0.00 C ATOM 174 NZ LYS A 12 5.062 11.639 -1.281 1.00 0.00 N ATOM 0 H LYS A 12 4.028 5.925 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 12 2.330 7.210 -2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.171 9.205 -1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.178 8.055 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.309 9.046 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.655 7.569 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.550 8.806 -2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.965 9.482 -2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.732 10.602 -0.503 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.916 11.133 -2.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.408 12.561 -0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.576 11.760 -2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.398 11.246 -0.584 1.00 0.00 H new ATOM 184 N LEU A 13 5.425 6.865 -3.235 1.00 0.00 N ATOM 185 CA LEU A 13 6.286 6.935 -4.403 1.00 0.00 C ATOM 186 C LEU A 13 5.843 5.882 -5.421 1.00 0.00 C ATOM 187 O LEU A 13 5.935 6.105 -6.628 1.00 0.00 O ATOM 188 CB LEU A 13 7.755 6.816 -3.993 1.00 0.00 C ATOM 189 CG LEU A 13 8.777 7.357 -4.996 1.00 0.00 C ATOM 190 CD1 LEU A 13 8.360 7.034 -6.432 1.00 0.00 C ATOM 191 CD2 LEU A 13 9.007 8.856 -4.789 1.00 0.00 C ATOM 0 H LEU A 13 5.865 6.470 -2.404 1.00 0.00 H new ATOM 0 HA LEU A 13 6.193 7.907 -4.888 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.891 7.340 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.977 5.765 -3.810 1.00 0.00 H new ATOM 0 HG LEU A 13 9.729 6.857 -4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.103 7.429 -7.124 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.288 5.953 -6.556 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.392 7.489 -6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.737 9.216 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.067 9.391 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.381 9.031 -3.780 1.00 0.00 H new ATOM 202 N MET A 14 5.373 4.760 -4.898 1.00 0.00 N ATOM 203 CA MET A 14 4.917 3.672 -5.746 1.00 0.00 C ATOM 204 C MET A 14 3.597 4.030 -6.433 1.00 0.00 C ATOM 205 O MET A 14 3.407 3.736 -7.612 1.00 0.00 O ATOM 206 CB MET A 14 4.728 2.410 -4.903 1.00 0.00 C ATOM 207 CG MET A 14 4.255 1.239 -5.766 1.00 0.00 C ATOM 208 SD MET A 14 2.803 0.496 -5.042 1.00 0.00 S ATOM 209 CE MET A 14 1.529 1.382 -5.924 1.00 0.00 C ATOM 0 H MET A 14 5.298 4.580 -3.897 1.00 0.00 H new ATOM 0 HA MET A 14 5.670 3.495 -6.514 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.668 2.150 -4.415 1.00 0.00 H new ATOM 0 HB3 MET A 14 4.001 2.601 -4.114 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.031 1.587 -6.775 1.00 0.00 H new ATOM 0 HG3 MET A 14 5.049 0.497 -5.853 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.609 0.798 -5.918 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.353 2.343 -5.440 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.847 1.547 -6.954 1.00 0.00 H new ATOM 217 N ASP A 15 2.719 4.658 -5.665 1.00 0.00 N ATOM 218 CA ASP A 15 1.423 5.058 -6.185 1.00 0.00 C ATOM 219 C ASP A 15 1.601 5.667 -7.577 1.00 0.00 C ATOM 220 O ASP A 15 1.920 6.848 -7.706 1.00 0.00 O ATOM 221 CB ASP A 15 0.771 6.114 -5.288 1.00 0.00 C ATOM 222 CG ASP A 15 -0.581 6.634 -5.779 1.00 0.00 C ATOM 223 OD1 ASP A 15 -0.602 7.193 -6.897 1.00 0.00 O ATOM 224 OD2 ASP A 15 -1.563 6.462 -5.025 1.00 0.00 O ATOM 0 H ASP A 15 2.880 4.900 -4.687 1.00 0.00 H new ATOM 0 HA ASP A 15 0.788 4.173 -6.222 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.641 5.692 -4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.454 6.958 -5.190 1.00 0.00 H new ATOM 228 N VAL A 16 1.388 4.832 -8.584 1.00 0.00 N ATOM 229 CA VAL A 16 1.522 5.273 -9.963 1.00 0.00 C ATOM 230 C VAL A 16 0.259 4.896 -10.739 1.00 0.00 C ATOM 231 O VAL A 16 0.251 3.914 -11.479 1.00 0.00 O ATOM 232 CB VAL A 16 2.797 4.692 -10.576 1.00 0.00 C ATOM 233 CG1 VAL A 16 2.951 5.127 -12.035 1.00 0.00 C ATOM 234 CG2 VAL A 16 4.028 5.081 -9.755 1.00 0.00 C ATOM 0 H VAL A 16 1.124 3.853 -8.473 1.00 0.00 H new ATOM 0 HA VAL A 16 1.620 6.358 -10.010 1.00 0.00 H new ATOM 0 HB VAL A 16 2.712 3.605 -10.557 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.865 4.700 -12.447 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.095 4.776 -12.611 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.003 6.215 -12.087 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.920 4.655 -10.213 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.118 6.167 -9.727 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.924 4.699 -8.740 1.00 0.00 H new ATOM 244 N ASP A 17 -0.779 5.696 -10.542 1.00 0.00 N ATOM 245 CA ASP A 17 -2.045 5.458 -11.214 1.00 0.00 C ATOM 246 C ASP A 17 -2.746 6.795 -11.460 1.00 0.00 C ATOM 247 O ASP A 17 -3.065 7.134 -12.598 1.00 0.00 O ATOM 248 CB ASP A 17 -2.970 4.590 -10.358 1.00 0.00 C ATOM 249 CG ASP A 17 -2.903 3.090 -10.652 1.00 0.00 C ATOM 250 OD1 ASP A 17 -1.876 2.669 -11.227 1.00 0.00 O ATOM 251 OD2 ASP A 17 -3.882 2.398 -10.297 1.00 0.00 O ATOM 0 H ASP A 17 -0.769 6.509 -9.927 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.836 4.945 -12.153 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.725 4.751 -9.308 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.996 4.928 -10.502 1.00 0.00 H new ATOM 255 N GLY A 18 -2.966 7.520 -10.373 1.00 0.00 N ATOM 256 CA GLY A 18 -3.625 8.813 -10.455 1.00 0.00 C ATOM 257 C GLY A 18 -4.770 8.912 -9.445 1.00 0.00 C ATOM 258 O GLY A 18 -5.848 9.406 -9.772 1.00 0.00 O ATOM 0 H GLY A 18 -2.699 7.237 -9.430 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.901 9.606 -10.268 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.011 8.965 -11.463 1.00 0.00 H new ATOM 262 N ASP A 19 -4.497 8.432 -8.241 1.00 0.00 N ATOM 263 CA ASP A 19 -5.492 8.459 -7.182 1.00 0.00 C ATOM 264 C ASP A 19 -4.825 8.888 -5.873 1.00 0.00 C ATOM 265 O ASP A 19 -5.332 9.762 -5.171 1.00 0.00 O ATOM 266 CB ASP A 19 -6.107 7.075 -6.968 1.00 0.00 C ATOM 267 CG ASP A 19 -5.102 5.957 -6.689 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.999 6.026 -7.275 1.00 0.00 O ATOM 269 OD2 ASP A 19 -5.459 5.058 -5.898 1.00 0.00 O ATOM 0 H ASP A 19 -3.602 8.022 -7.975 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.275 9.160 -7.472 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.807 7.130 -6.134 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.686 6.810 -7.853 1.00 0.00 H new ATOM 273 N GLY A 20 -3.699 8.253 -5.584 1.00 0.00 N ATOM 274 CA GLY A 20 -2.957 8.557 -4.372 1.00 0.00 C ATOM 275 C GLY A 20 -3.181 7.480 -3.308 1.00 0.00 C ATOM 276 O GLY A 20 -2.537 7.495 -2.260 1.00 0.00 O ATOM 0 H GLY A 20 -3.282 7.529 -6.169 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.894 8.632 -4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.268 9.527 -3.984 1.00 0.00 H new ATOM 280 N LYS A 21 -4.095 6.571 -3.615 1.00 0.00 N ATOM 281 CA LYS A 21 -4.411 5.490 -2.698 1.00 0.00 C ATOM 282 C LYS A 21 -3.650 4.231 -3.118 1.00 0.00 C ATOM 283 O LYS A 21 -3.291 4.079 -4.286 1.00 0.00 O ATOM 284 CB LYS A 21 -5.926 5.289 -2.607 1.00 0.00 C ATOM 285 CG LYS A 21 -6.628 6.592 -2.217 1.00 0.00 C ATOM 286 CD LYS A 21 -7.124 7.340 -3.456 1.00 0.00 C ATOM 287 CE LYS A 21 -8.246 8.315 -3.095 1.00 0.00 C ATOM 288 NZ LYS A 21 -7.736 9.704 -3.067 1.00 0.00 N ATOM 0 H LYS A 21 -4.626 6.561 -4.486 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.084 5.740 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.308 4.938 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.151 4.516 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.469 6.373 -1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.941 7.226 -1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.297 7.884 -3.912 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.483 6.626 -4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.055 8.233 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.663 8.055 -2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.527 10.367 -3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.275 9.886 -2.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.047 9.836 -3.835 1.00 0.00 H new ATOM 298 N LEU A 22 -3.424 3.361 -2.145 1.00 0.00 N ATOM 299 CA LEU A 22 -2.712 2.121 -2.400 1.00 0.00 C ATOM 300 C LEU A 22 -3.721 0.994 -2.626 1.00 0.00 C ATOM 301 O LEU A 22 -4.156 0.345 -1.676 1.00 0.00 O ATOM 302 CB LEU A 22 -1.714 1.835 -1.274 1.00 0.00 C ATOM 303 CG LEU A 22 -0.446 1.080 -1.678 1.00 0.00 C ATOM 304 CD1 LEU A 22 0.139 1.643 -2.975 1.00 0.00 C ATOM 305 CD2 LEU A 22 0.577 1.079 -0.541 1.00 0.00 C ATOM 0 H LEU A 22 -3.722 3.491 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.118 2.204 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.421 2.784 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.224 1.261 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.714 0.041 -1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.039 1.088 -3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.594 1.548 -3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.389 2.695 -2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.469 0.536 -0.854 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.846 2.106 -0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.146 0.595 0.335 1.00 0.00 H new ATOM 316 N THR A 23 -4.066 0.797 -3.891 1.00 0.00 N ATOM 317 CA THR A 23 -5.017 -0.241 -4.253 1.00 0.00 C ATOM 318 C THR A 23 -4.284 -1.535 -4.611 1.00 0.00 C ATOM 319 O THR A 23 -3.076 -1.524 -4.845 1.00 0.00 O ATOM 320 CB THR A 23 -5.891 0.296 -5.389 1.00 0.00 C ATOM 321 OG1 THR A 23 -5.241 -0.160 -6.573 1.00 0.00 O ATOM 322 CG2 THR A 23 -5.837 1.821 -5.499 1.00 0.00 C ATOM 0 H THR A 23 -3.704 1.338 -4.677 1.00 0.00 H new ATOM 0 HA THR A 23 -5.666 -0.494 -3.414 1.00 0.00 H new ATOM 0 HB THR A 23 -6.922 -0.021 -5.233 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.743 0.142 -7.359 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.474 2.149 -6.320 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.187 2.266 -4.568 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.811 2.136 -5.688 1.00 0.00 H new ATOM 330 N LYS A 24 -5.045 -2.619 -4.642 1.00 0.00 N ATOM 331 CA LYS A 24 -4.483 -3.919 -4.967 1.00 0.00 C ATOM 332 C LYS A 24 -3.969 -3.902 -6.407 1.00 0.00 C ATOM 333 O LYS A 24 -2.766 -4.011 -6.642 1.00 0.00 O ATOM 334 CB LYS A 24 -5.501 -5.027 -4.689 1.00 0.00 C ATOM 335 CG LYS A 24 -4.965 -6.388 -5.140 1.00 0.00 C ATOM 336 CD LYS A 24 -5.948 -7.075 -6.091 1.00 0.00 C ATOM 337 CE LYS A 24 -5.540 -8.528 -6.345 1.00 0.00 C ATOM 338 NZ LYS A 24 -6.331 -9.444 -5.493 1.00 0.00 N ATOM 0 H LYS A 24 -6.046 -2.624 -4.447 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.628 -4.136 -4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.730 -5.057 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.433 -4.808 -5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.003 -6.258 -5.636 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.792 -7.021 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.952 -7.044 -5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.984 -6.533 -7.036 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.692 -8.776 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.477 -8.655 -6.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.042 -10.426 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.165 -9.217 -4.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.342 -9.334 -5.710 1.00 0.00 H new ATOM 348 N GLU A 25 -4.906 -3.765 -7.334 1.00 0.00 N ATOM 349 CA GLU A 25 -4.562 -3.732 -8.746 1.00 0.00 C ATOM 350 C GLU A 25 -3.285 -2.919 -8.963 1.00 0.00 C ATOM 351 O GLU A 25 -2.328 -3.407 -9.561 1.00 0.00 O ATOM 352 CB GLU A 25 -5.718 -3.173 -9.578 1.00 0.00 C ATOM 353 CG GLU A 25 -6.252 -4.224 -10.552 1.00 0.00 C ATOM 354 CD GLU A 25 -7.494 -3.712 -11.284 1.00 0.00 C ATOM 355 OE1 GLU A 25 -7.395 -2.613 -11.870 1.00 0.00 O ATOM 356 OE2 GLU A 25 -8.514 -4.433 -11.242 1.00 0.00 O ATOM 0 H GLU A 25 -5.902 -3.676 -7.135 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.378 -4.753 -9.080 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.520 -2.844 -8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.381 -2.297 -10.132 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.479 -4.480 -11.276 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.496 -5.137 -10.009 1.00 0.00 H new ATOM 361 N GLU A 26 -3.312 -1.690 -8.465 1.00 0.00 N ATOM 362 CA GLU A 26 -2.169 -0.804 -8.598 1.00 0.00 C ATOM 363 C GLU A 26 -0.952 -1.398 -7.884 1.00 0.00 C ATOM 364 O GLU A 26 0.179 -1.240 -8.343 1.00 0.00 O ATOM 365 CB GLU A 26 -2.491 0.591 -8.060 1.00 0.00 C ATOM 366 CG GLU A 26 -1.327 1.555 -8.302 1.00 0.00 C ATOM 367 CD GLU A 26 -1.719 2.989 -7.940 1.00 0.00 C ATOM 368 OE1 GLU A 26 -2.847 3.158 -7.430 1.00 0.00 O ATOM 369 OE2 GLU A 26 -0.880 3.884 -8.181 1.00 0.00 O ATOM 0 H GLU A 26 -4.108 -1.288 -7.969 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.933 -0.704 -9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.390 0.972 -8.544 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.704 0.533 -6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.466 1.248 -7.708 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.024 1.510 -9.348 1.00 0.00 H new ATOM 374 N VAL A 27 -1.224 -2.068 -6.774 1.00 0.00 N ATOM 375 CA VAL A 27 -0.166 -2.686 -5.995 1.00 0.00 C ATOM 376 C VAL A 27 0.446 -3.838 -6.795 1.00 0.00 C ATOM 377 O VAL A 27 1.577 -3.738 -7.267 1.00 0.00 O ATOM 378 CB VAL A 27 -0.709 -3.127 -4.634 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.075 -4.447 -4.191 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.497 -2.037 -3.581 1.00 0.00 C ATOM 0 H VAL A 27 -2.163 -2.196 -6.396 1.00 0.00 H new ATOM 0 HA VAL A 27 0.631 -1.969 -5.797 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.782 -3.290 -4.738 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.479 -4.737 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.299 -5.222 -4.924 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.005 -4.323 -4.112 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.892 -2.375 -2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.568 -1.829 -3.482 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.017 -1.129 -3.887 1.00 0.00 H new ATOM 390 N THR A 28 -0.329 -4.905 -6.922 1.00 0.00 N ATOM 391 CA THR A 28 0.123 -6.074 -7.657 1.00 0.00 C ATOM 392 C THR A 28 0.788 -5.655 -8.970 1.00 0.00 C ATOM 393 O THR A 28 1.696 -6.330 -9.452 1.00 0.00 O ATOM 394 CB THR A 28 -1.078 -7.001 -7.854 1.00 0.00 C ATOM 395 OG1 THR A 28 -1.174 -7.713 -6.622 1.00 0.00 O ATOM 396 CG2 THR A 28 -0.812 -8.093 -8.894 1.00 0.00 C ATOM 0 H THR A 28 -1.267 -4.984 -6.528 1.00 0.00 H new ATOM 0 HA THR A 28 0.886 -6.619 -7.102 1.00 0.00 H new ATOM 0 HB THR A 28 -1.943 -6.412 -8.158 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.929 -8.336 -6.662 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.696 -8.723 -8.995 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.583 -7.632 -9.855 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.033 -8.703 -8.574 1.00 0.00 H new ATOM 404 N SER A 29 0.311 -4.543 -9.509 1.00 0.00 N ATOM 405 CA SER A 29 0.848 -4.027 -10.756 1.00 0.00 C ATOM 406 C SER A 29 2.304 -3.600 -10.562 1.00 0.00 C ATOM 407 O SER A 29 3.188 -4.050 -11.289 1.00 0.00 O ATOM 408 CB SER A 29 0.014 -2.850 -11.270 1.00 0.00 C ATOM 409 OG SER A 29 -0.911 -3.251 -12.276 1.00 0.00 O ATOM 0 H SER A 29 -0.441 -3.985 -9.105 1.00 0.00 H new ATOM 0 HA SER A 29 0.805 -4.821 -11.501 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.528 -2.399 -10.439 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.677 -2.084 -11.672 1.00 0.00 H new ATOM 0 HG SER A 29 -1.763 -3.495 -11.858 1.00 0.00 H new ATOM 414 N PHE A 30 2.509 -2.737 -9.577 1.00 0.00 N ATOM 415 CA PHE A 30 3.842 -2.246 -9.277 1.00 0.00 C ATOM 416 C PHE A 30 4.635 -3.270 -8.461 1.00 0.00 C ATOM 417 O PHE A 30 5.856 -3.354 -8.582 1.00 0.00 O ATOM 418 CB PHE A 30 3.673 -0.971 -8.448 1.00 0.00 C ATOM 419 CG PHE A 30 4.556 0.191 -8.906 1.00 0.00 C ATOM 420 CD1 PHE A 30 4.161 0.975 -9.945 1.00 0.00 C ATOM 421 CD2 PHE A 30 5.734 0.441 -8.275 1.00 0.00 C ATOM 422 CE1 PHE A 30 4.980 2.055 -10.370 1.00 0.00 C ATOM 423 CE2 PHE A 30 6.553 1.519 -8.701 1.00 0.00 C ATOM 424 CZ PHE A 30 6.159 2.304 -9.739 1.00 0.00 C ATOM 0 H PHE A 30 1.773 -2.366 -8.977 1.00 0.00 H new ATOM 0 HA PHE A 30 4.386 -2.061 -10.203 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.629 -0.659 -8.489 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.898 -1.195 -7.405 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.225 0.776 -10.446 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.047 -0.181 -7.449 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.667 2.679 -11.194 1.00 0.00 H new ATOM 0 HE2 PHE A 30 7.490 1.716 -8.201 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.782 3.125 -10.062 1.00 0.00 H new ATOM 433 N PHE A 31 3.906 -4.023 -7.649 1.00 0.00 N ATOM 434 CA PHE A 31 4.526 -5.038 -6.814 1.00 0.00 C ATOM 435 C PHE A 31 4.808 -6.310 -7.616 1.00 0.00 C ATOM 436 O PHE A 31 5.614 -7.142 -7.203 1.00 0.00 O ATOM 437 CB PHE A 31 3.532 -5.364 -5.696 1.00 0.00 C ATOM 438 CG PHE A 31 3.622 -4.423 -4.492 1.00 0.00 C ATOM 439 CD1 PHE A 31 2.921 -3.258 -4.486 1.00 0.00 C ATOM 440 CD2 PHE A 31 4.400 -4.754 -3.427 1.00 0.00 C ATOM 441 CE1 PHE A 31 3.004 -2.385 -3.368 1.00 0.00 C ATOM 442 CE2 PHE A 31 4.483 -3.882 -2.310 1.00 0.00 C ATOM 443 CZ PHE A 31 3.783 -2.717 -2.304 1.00 0.00 C ATOM 0 H PHE A 31 2.893 -3.950 -7.552 1.00 0.00 H new ATOM 0 HA PHE A 31 5.474 -4.670 -6.422 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.520 -5.325 -6.100 1.00 0.00 H new ATOM 0 HB3 PHE A 31 3.702 -6.387 -5.359 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.301 -2.996 -5.331 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.955 -5.681 -3.431 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.449 -1.459 -3.363 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.102 -4.144 -1.465 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.846 -2.054 -1.453 1.00 0.00 H new ATOM 452 N LYS A 32 4.128 -6.422 -8.747 1.00 0.00 N ATOM 453 CA LYS A 32 4.295 -7.579 -9.610 1.00 0.00 C ATOM 454 C LYS A 32 5.787 -7.872 -9.778 1.00 0.00 C ATOM 455 O LYS A 32 6.174 -9.008 -10.042 1.00 0.00 O ATOM 456 CB LYS A 32 3.556 -7.371 -10.934 1.00 0.00 C ATOM 457 CG LYS A 32 2.340 -8.293 -11.032 1.00 0.00 C ATOM 458 CD LYS A 32 2.650 -9.521 -11.890 1.00 0.00 C ATOM 459 CE LYS A 32 1.647 -10.646 -11.622 1.00 0.00 C ATOM 460 NZ LYS A 32 1.513 -11.515 -12.811 1.00 0.00 N ATOM 0 H LYS A 32 3.460 -5.730 -9.086 1.00 0.00 H new ATOM 0 HA LYS A 32 3.845 -8.462 -9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.237 -6.332 -11.018 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.232 -7.565 -11.767 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.038 -8.610 -10.034 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.500 -7.748 -11.461 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.622 -9.248 -12.945 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.660 -9.872 -11.678 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.975 -11.237 -10.767 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.677 -10.222 -11.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.829 -12.273 -12.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.179 -10.950 -13.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.437 -11.934 -13.041 1.00 0.00 H new ATOM 470 N LYS A 33 6.585 -6.825 -9.619 1.00 0.00 N ATOM 471 CA LYS A 33 8.026 -6.957 -9.750 1.00 0.00 C ATOM 472 C LYS A 33 8.631 -7.278 -8.382 1.00 0.00 C ATOM 473 O LYS A 33 9.607 -8.022 -8.291 1.00 0.00 O ATOM 474 CB LYS A 33 8.621 -5.709 -10.407 1.00 0.00 C ATOM 475 CG LYS A 33 9.138 -6.023 -11.812 1.00 0.00 C ATOM 476 CD LYS A 33 8.023 -5.887 -12.850 1.00 0.00 C ATOM 477 CE LYS A 33 8.450 -4.970 -13.998 1.00 0.00 C ATOM 478 NZ LYS A 33 7.408 -4.932 -15.047 1.00 0.00 N ATOM 0 H LYS A 33 6.261 -5.883 -9.401 1.00 0.00 H new ATOM 0 HA LYS A 33 8.273 -7.787 -10.412 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.865 -4.926 -10.461 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.435 -5.324 -9.794 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.956 -5.348 -12.062 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.541 -7.035 -11.837 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.765 -6.871 -13.242 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.126 -5.488 -12.376 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.630 -3.964 -13.620 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.389 -5.323 -14.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.714 -4.305 -15.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.256 -5.891 -15.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.520 -4.573 -14.641 1.00 0.00 H new ATOM 488 N HIS A 34 8.027 -6.704 -7.353 1.00 0.00 N ATOM 489 CA HIS A 34 8.493 -6.920 -5.994 1.00 0.00 C ATOM 490 C HIS A 34 7.990 -8.273 -5.488 1.00 0.00 C ATOM 491 O HIS A 34 8.152 -9.291 -6.159 1.00 0.00 O ATOM 492 CB HIS A 34 8.084 -5.757 -5.087 1.00 0.00 C ATOM 493 CG HIS A 34 8.573 -4.409 -5.559 1.00 0.00 C ATOM 494 ND1 HIS A 34 8.511 -3.272 -4.773 1.00 0.00 N ATOM 495 CD2 HIS A 34 9.134 -4.028 -6.743 1.00 0.00 C ATOM 496 CE1 HIS A 34 9.013 -2.258 -5.464 1.00 0.00 C ATOM 497 NE2 HIS A 34 9.399 -2.729 -6.684 1.00 0.00 N ATOM 0 H HIS A 34 7.218 -6.089 -7.433 1.00 0.00 H new ATOM 0 HA HIS A 34 9.583 -6.949 -5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.997 -5.732 -5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.468 -5.940 -4.083 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.329 -4.674 -7.586 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.101 -1.238 -5.121 1.00 0.00 H new ATOM 0 HE2 HIS A 34 9.822 -2.174 -7.428 1.00 0.00 H new ATOM 504 N GLY A 35 7.388 -8.241 -4.308 1.00 0.00 N ATOM 505 CA GLY A 35 6.860 -9.451 -3.703 1.00 0.00 C ATOM 506 C GLY A 35 5.330 -9.467 -3.755 1.00 0.00 C ATOM 507 O GLY A 35 4.676 -9.814 -2.774 1.00 0.00 O ATOM 0 H GLY A 35 7.254 -7.395 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.254 -10.324 -4.223 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.193 -9.519 -2.667 1.00 0.00 H new ATOM 511 N ILE A 36 4.806 -9.088 -4.911 1.00 0.00 N ATOM 512 CA ILE A 36 3.366 -9.055 -5.104 1.00 0.00 C ATOM 513 C ILE A 36 2.724 -10.198 -4.317 1.00 0.00 C ATOM 514 O ILE A 36 1.714 -10.001 -3.641 1.00 0.00 O ATOM 515 CB ILE A 36 3.025 -9.067 -6.596 1.00 0.00 C ATOM 516 CG1 ILE A 36 1.511 -9.123 -6.812 1.00 0.00 C ATOM 517 CG2 ILE A 36 3.748 -10.208 -7.314 1.00 0.00 C ATOM 518 CD1 ILE A 36 1.028 -10.569 -6.939 1.00 0.00 C ATOM 0 H ILE A 36 5.352 -8.801 -5.723 1.00 0.00 H new ATOM 0 HA ILE A 36 2.950 -8.126 -4.713 1.00 0.00 H new ATOM 0 HB ILE A 36 3.379 -8.134 -7.035 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.003 -8.638 -5.978 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.248 -8.568 -7.712 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.489 -10.194 -8.373 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.825 -10.083 -7.203 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.446 -11.161 -6.879 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.051 -10.580 -7.092 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.520 -11.044 -7.788 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.271 -11.115 -6.028 1.00 0.00 H new ATOM 529 N GLU A 37 3.334 -11.368 -4.430 1.00 0.00 N ATOM 530 CA GLU A 37 2.835 -12.544 -3.737 1.00 0.00 C ATOM 531 C GLU A 37 2.668 -12.249 -2.245 1.00 0.00 C ATOM 532 O GLU A 37 1.591 -12.449 -1.685 1.00 0.00 O ATOM 533 CB GLU A 37 3.757 -13.744 -3.959 1.00 0.00 C ATOM 534 CG GLU A 37 3.161 -14.710 -4.988 1.00 0.00 C ATOM 535 CD GLU A 37 2.107 -15.613 -4.345 1.00 0.00 C ATOM 536 OE1 GLU A 37 2.522 -16.592 -3.688 1.00 0.00 O ATOM 537 OE2 GLU A 37 0.909 -15.303 -4.526 1.00 0.00 O ATOM 0 H GLU A 37 4.170 -11.527 -4.992 1.00 0.00 H new ATOM 0 HA GLU A 37 1.858 -12.798 -4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.733 -13.399 -4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.916 -14.265 -3.015 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.712 -14.145 -5.805 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.953 -15.321 -5.421 1.00 0.00 H new ATOM 542 N LYS A 38 3.750 -11.779 -1.642 1.00 0.00 N ATOM 543 CA LYS A 38 3.738 -11.455 -0.226 1.00 0.00 C ATOM 544 C LYS A 38 2.714 -10.348 0.029 1.00 0.00 C ATOM 545 O LYS A 38 1.671 -10.590 0.637 1.00 0.00 O ATOM 546 CB LYS A 38 5.148 -11.113 0.258 1.00 0.00 C ATOM 547 CG LYS A 38 5.145 -10.757 1.746 1.00 0.00 C ATOM 548 CD LYS A 38 6.045 -11.708 2.539 1.00 0.00 C ATOM 549 CE LYS A 38 5.223 -12.804 3.217 1.00 0.00 C ATOM 550 NZ LYS A 38 5.614 -12.943 4.637 1.00 0.00 N ATOM 0 H LYS A 38 4.642 -11.615 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 38 3.427 -12.319 0.361 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.812 -11.960 0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.542 -10.276 -0.319 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.488 -9.731 1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.127 -10.806 2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.780 -12.160 1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.600 -11.147 3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.162 -12.566 3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.372 -13.751 2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.046 -13.692 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.622 -13.192 4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.450 -12.043 5.132 1.00 0.00 H new ATOM 560 N VAL A 39 3.046 -9.157 -0.446 1.00 0.00 N ATOM 561 CA VAL A 39 2.169 -8.011 -0.276 1.00 0.00 C ATOM 562 C VAL A 39 0.723 -8.439 -0.535 1.00 0.00 C ATOM 563 O VAL A 39 -0.191 -8.011 0.169 1.00 0.00 O ATOM 564 CB VAL A 39 2.623 -6.864 -1.180 1.00 0.00 C ATOM 565 CG1 VAL A 39 3.589 -5.934 -0.442 1.00 0.00 C ATOM 566 CG2 VAL A 39 3.254 -7.399 -2.468 1.00 0.00 C ATOM 0 H VAL A 39 3.911 -8.960 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 39 2.221 -7.640 0.747 1.00 0.00 H new ATOM 0 HB VAL A 39 1.742 -6.283 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.897 -5.127 -1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.093 -5.514 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.467 -6.498 -0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.568 -6.563 -3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.120 -8.013 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.524 -8.002 -3.008 1.00 0.00 H new ATOM 576 N ALA A 40 0.560 -9.278 -1.547 1.00 0.00 N ATOM 577 CA ALA A 40 -0.760 -9.769 -1.908 1.00 0.00 C ATOM 578 C ALA A 40 -1.404 -10.431 -0.689 1.00 0.00 C ATOM 579 O ALA A 40 -2.558 -10.156 -0.367 1.00 0.00 O ATOM 580 CB ALA A 40 -0.641 -10.724 -3.097 1.00 0.00 C ATOM 0 H ALA A 40 1.320 -9.631 -2.129 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.406 -8.946 -2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.630 -11.093 -3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.205 -10.196 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.002 -11.565 -2.826 1.00 0.00 H new ATOM 586 N GLU A 41 -0.629 -11.292 -0.045 1.00 0.00 N ATOM 587 CA GLU A 41 -1.110 -11.996 1.132 1.00 0.00 C ATOM 588 C GLU A 41 -1.329 -11.015 2.284 1.00 0.00 C ATOM 589 O GLU A 41 -2.405 -10.982 2.881 1.00 0.00 O ATOM 590 CB GLU A 41 -0.143 -13.110 1.536 1.00 0.00 C ATOM 591 CG GLU A 41 -0.859 -14.186 2.357 1.00 0.00 C ATOM 592 CD GLU A 41 0.118 -15.274 2.805 1.00 0.00 C ATOM 593 OE1 GLU A 41 0.896 -14.990 3.741 1.00 0.00 O ATOM 594 OE2 GLU A 41 0.065 -16.367 2.201 1.00 0.00 O ATOM 0 H GLU A 41 0.328 -11.518 -0.316 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.066 -12.460 0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.294 -13.559 0.644 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.678 -12.691 2.117 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.327 -13.731 3.230 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.657 -14.631 1.763 1.00 0.00 H new ATOM 599 N GLN A 42 -0.292 -10.237 2.564 1.00 0.00 N ATOM 600 CA GLN A 42 -0.359 -9.259 3.635 1.00 0.00 C ATOM 601 C GLN A 42 -1.512 -8.283 3.392 1.00 0.00 C ATOM 602 O GLN A 42 -2.285 -7.991 4.304 1.00 0.00 O ATOM 603 CB GLN A 42 0.969 -8.512 3.777 1.00 0.00 C ATOM 604 CG GLN A 42 1.420 -8.470 5.239 1.00 0.00 C ATOM 605 CD GLN A 42 1.113 -7.110 5.869 1.00 0.00 C ATOM 606 OE1 GLN A 42 1.823 -6.136 5.683 1.00 0.00 O ATOM 607 NE2 GLN A 42 0.018 -7.100 6.624 1.00 0.00 N ATOM 0 H GLN A 42 0.598 -10.265 2.067 1.00 0.00 H new ATOM 0 HA GLN A 42 -0.546 -9.786 4.571 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.732 -9.001 3.171 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.862 -7.496 3.396 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.917 -9.257 5.801 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.490 -8.669 5.299 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -0.531 -7.952 6.737 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.273 -6.240 7.090 1.00 0.00 H new ATOM 614 N VAL A 43 -1.592 -7.807 2.158 1.00 0.00 N ATOM 615 CA VAL A 43 -2.639 -6.870 1.785 1.00 0.00 C ATOM 616 C VAL A 43 -4.002 -7.544 1.948 1.00 0.00 C ATOM 617 O VAL A 43 -4.943 -6.936 2.456 1.00 0.00 O ATOM 618 CB VAL A 43 -2.395 -6.351 0.366 1.00 0.00 C ATOM 619 CG1 VAL A 43 -3.639 -5.653 -0.185 1.00 0.00 C ATOM 620 CG2 VAL A 43 -1.180 -5.422 0.323 1.00 0.00 C ATOM 0 H VAL A 43 -0.950 -8.052 1.404 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.625 -6.000 2.442 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.183 -7.209 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.438 -5.294 -1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.471 -6.357 -0.209 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.897 -4.809 0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.029 -5.067 -0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.350 -4.570 0.982 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.295 -5.965 0.653 1.00 0.00 H new ATOM 630 N MET A 44 -4.067 -8.792 1.508 1.00 0.00 N ATOM 631 CA MET A 44 -5.300 -9.556 1.599 1.00 0.00 C ATOM 632 C MET A 44 -5.827 -9.576 3.035 1.00 0.00 C ATOM 633 O MET A 44 -7.028 -9.434 3.261 1.00 0.00 O ATOM 634 CB MET A 44 -5.048 -10.990 1.128 1.00 0.00 C ATOM 635 CG MET A 44 -5.802 -11.279 -0.173 1.00 0.00 C ATOM 636 SD MET A 44 -5.635 -13.003 -0.604 1.00 0.00 S ATOM 637 CE MET A 44 -7.161 -13.247 -1.498 1.00 0.00 C ATOM 0 H MET A 44 -3.285 -9.294 1.087 1.00 0.00 H new ATOM 0 HA MET A 44 -6.048 -9.081 0.964 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.980 -11.144 0.976 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.365 -11.691 1.900 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.856 -11.025 -0.057 1.00 0.00 H new ATOM 0 HG3 MET A 44 -5.410 -10.655 -0.976 1.00 0.00 H new ATOM 0 HE1 MET A 44 -7.220 -14.280 -1.842 1.00 0.00 H new ATOM 0 HE2 MET A 44 -8.005 -13.034 -0.842 1.00 0.00 H new ATOM 0 HE3 MET A 44 -7.191 -12.576 -2.357 1.00 0.00 H new ATOM 645 N LYS A 45 -4.904 -9.753 3.969 1.00 0.00 N ATOM 646 CA LYS A 45 -5.261 -9.793 5.376 1.00 0.00 C ATOM 647 C LYS A 45 -5.455 -8.365 5.890 1.00 0.00 C ATOM 648 O LYS A 45 -6.152 -8.147 6.879 1.00 0.00 O ATOM 649 CB LYS A 45 -4.227 -10.595 6.169 1.00 0.00 C ATOM 650 CG LYS A 45 -4.475 -12.099 6.027 1.00 0.00 C ATOM 651 CD LYS A 45 -4.263 -12.818 7.361 1.00 0.00 C ATOM 652 CE LYS A 45 -5.321 -13.902 7.574 1.00 0.00 C ATOM 653 NZ LYS A 45 -6.188 -13.559 8.724 1.00 0.00 N ATOM 0 H LYS A 45 -3.909 -9.870 3.778 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.209 -10.314 5.513 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.225 -10.353 5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.271 -10.313 7.221 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.492 -12.272 5.674 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.802 -12.513 5.276 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.269 -13.265 7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.306 -12.097 8.178 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.926 -14.010 6.674 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.836 -14.862 7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.901 -14.305 8.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.608 -13.478 9.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.664 -12.653 8.541 1.00 0.00 H new ATOM 663 N ALA A 46 -4.826 -7.429 5.193 1.00 0.00 N ATOM 664 CA ALA A 46 -4.920 -6.028 5.567 1.00 0.00 C ATOM 665 C ALA A 46 -6.278 -5.477 5.125 1.00 0.00 C ATOM 666 O ALA A 46 -6.998 -4.878 5.922 1.00 0.00 O ATOM 667 CB ALA A 46 -3.750 -5.256 4.954 1.00 0.00 C ATOM 0 H ALA A 46 -4.250 -7.614 4.372 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.854 -5.914 6.649 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.821 -4.205 5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.810 -5.667 5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.785 -5.345 3.868 1.00 0.00 H new ATOM 673 N ASP A 47 -6.586 -5.700 3.856 1.00 0.00 N ATOM 674 CA ASP A 47 -7.844 -5.235 3.298 1.00 0.00 C ATOM 675 C ASP A 47 -8.935 -6.271 3.573 1.00 0.00 C ATOM 676 O ASP A 47 -9.641 -6.693 2.659 1.00 0.00 O ATOM 677 CB ASP A 47 -7.740 -5.049 1.783 1.00 0.00 C ATOM 678 CG ASP A 47 -8.711 -4.027 1.188 1.00 0.00 C ATOM 679 OD1 ASP A 47 -9.879 -4.028 1.634 1.00 0.00 O ATOM 680 OD2 ASP A 47 -8.264 -3.269 0.301 1.00 0.00 O ATOM 0 H ASP A 47 -5.986 -6.197 3.198 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.085 -4.279 3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.722 -4.745 1.539 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.910 -6.012 1.301 1.00 0.00 H new ATOM 684 N ALA A 48 -9.038 -6.653 4.838 1.00 0.00 N ATOM 685 CA ALA A 48 -10.030 -7.634 5.245 1.00 0.00 C ATOM 686 C ALA A 48 -11.209 -6.915 5.904 1.00 0.00 C ATOM 687 O ALA A 48 -11.313 -6.880 7.130 1.00 0.00 O ATOM 688 CB ALA A 48 -9.382 -8.662 6.173 1.00 0.00 C ATOM 0 H ALA A 48 -8.451 -6.301 5.594 1.00 0.00 H new ATOM 0 HA ALA A 48 -10.414 -8.174 4.379 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.127 -9.397 6.478 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.569 -9.164 5.648 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.987 -8.158 7.055 1.00 0.00 H new ATOM 694 N ASN A 49 -12.070 -6.361 5.062 1.00 0.00 N ATOM 695 CA ASN A 49 -13.237 -5.646 5.548 1.00 0.00 C ATOM 696 C ASN A 49 -14.169 -5.342 4.373 1.00 0.00 C ATOM 697 O ASN A 49 -15.386 -5.476 4.490 1.00 0.00 O ATOM 698 CB ASN A 49 -12.840 -4.317 6.192 1.00 0.00 C ATOM 699 CG ASN A 49 -13.899 -3.856 7.197 1.00 0.00 C ATOM 700 OD1 ASN A 49 -14.982 -4.410 7.294 1.00 0.00 O ATOM 701 ND2 ASN A 49 -13.527 -2.816 7.936 1.00 0.00 N ATOM 0 H ASN A 49 -11.982 -6.393 4.046 1.00 0.00 H new ATOM 0 HA ASN A 49 -13.732 -6.273 6.290 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.879 -4.425 6.695 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -12.712 -3.559 5.420 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -14.163 -2.434 8.636 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.605 -2.400 7.803 1.00 0.00 H new ATOM 707 N GLY A 50 -13.561 -4.938 3.267 1.00 0.00 N ATOM 708 CA GLY A 50 -14.321 -4.614 2.071 1.00 0.00 C ATOM 709 C GLY A 50 -13.506 -4.899 0.808 1.00 0.00 C ATOM 710 O GLY A 50 -13.587 -5.989 0.245 1.00 0.00 O ATOM 0 H GLY A 50 -12.551 -4.828 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -15.242 -5.196 2.053 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -14.609 -3.563 2.093 1.00 0.00 H new ATOM 714 N ASP A 51 -12.736 -3.900 0.401 1.00 0.00 N ATOM 715 CA ASP A 51 -11.906 -4.030 -0.784 1.00 0.00 C ATOM 716 C ASP A 51 -11.613 -2.640 -1.351 1.00 0.00 C ATOM 717 O ASP A 51 -12.124 -2.277 -2.411 1.00 0.00 O ATOM 718 CB ASP A 51 -12.617 -4.843 -1.868 1.00 0.00 C ATOM 719 CG ASP A 51 -12.223 -6.320 -1.932 1.00 0.00 C ATOM 720 OD1 ASP A 51 -11.001 -6.582 -1.919 1.00 0.00 O ATOM 721 OD2 ASP A 51 -13.154 -7.153 -1.992 1.00 0.00 O ATOM 0 H ASP A 51 -12.670 -2.997 0.871 1.00 0.00 H new ATOM 0 HA ASP A 51 -10.986 -4.539 -0.497 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -13.693 -4.776 -1.704 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -12.413 -4.386 -2.836 1.00 0.00 H new ATOM 725 N GLY A 52 -10.794 -1.898 -0.621 1.00 0.00 N ATOM 726 CA GLY A 52 -10.427 -0.555 -1.039 1.00 0.00 C ATOM 727 C GLY A 52 -8.914 -0.432 -1.223 1.00 0.00 C ATOM 728 O GLY A 52 -8.250 -1.395 -1.603 1.00 0.00 O ATOM 0 H GLY A 52 -10.374 -2.201 0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.932 -0.311 -1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.766 0.166 -0.296 1.00 0.00 H new ATOM 732 N TYR A 53 -8.410 0.762 -0.944 1.00 0.00 N ATOM 733 CA TYR A 53 -6.987 1.023 -1.074 1.00 0.00 C ATOM 734 C TYR A 53 -6.422 1.631 0.211 1.00 0.00 C ATOM 735 O TYR A 53 -7.176 2.055 1.085 1.00 0.00 O ATOM 736 CB TYR A 53 -6.847 2.038 -2.210 1.00 0.00 C ATOM 737 CG TYR A 53 -7.983 3.061 -2.274 1.00 0.00 C ATOM 738 CD1 TYR A 53 -8.279 3.834 -1.169 1.00 0.00 C ATOM 739 CD2 TYR A 53 -8.713 3.210 -3.436 1.00 0.00 C ATOM 740 CE1 TYR A 53 -9.349 4.796 -1.230 1.00 0.00 C ATOM 741 CE2 TYR A 53 -9.782 4.173 -3.496 1.00 0.00 C ATOM 742 CZ TYR A 53 -10.048 4.918 -2.390 1.00 0.00 C ATOM 743 OH TYR A 53 -11.057 5.827 -2.448 1.00 0.00 O ATOM 0 H TYR A 53 -8.963 1.559 -0.628 1.00 0.00 H new ATOM 0 HA TYR A 53 -6.443 0.099 -1.270 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -5.901 2.567 -2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -6.800 1.502 -3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -7.708 3.717 -0.259 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.482 2.604 -4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.591 5.407 -0.373 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.360 4.301 -4.400 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.467 5.805 -3.338 1.00 0.00 H new ATOM 752 N ILE A 54 -5.099 1.655 0.285 1.00 0.00 N ATOM 753 CA ILE A 54 -4.424 2.204 1.448 1.00 0.00 C ATOM 754 C ILE A 54 -3.986 3.638 1.148 1.00 0.00 C ATOM 755 O ILE A 54 -2.999 3.856 0.447 1.00 0.00 O ATOM 756 CB ILE A 54 -3.278 1.289 1.884 1.00 0.00 C ATOM 757 CG1 ILE A 54 -3.643 0.517 3.153 1.00 0.00 C ATOM 758 CG2 ILE A 54 -1.977 2.080 2.048 1.00 0.00 C ATOM 759 CD1 ILE A 54 -4.403 -0.767 2.813 1.00 0.00 C ATOM 0 H ILE A 54 -4.477 1.303 -0.442 1.00 0.00 H new ATOM 0 HA ILE A 54 -5.105 2.250 2.298 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.111 0.553 1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.737 0.272 3.707 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.254 1.145 3.802 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.178 1.406 2.358 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.711 2.544 1.098 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.114 2.853 2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.651 -1.297 3.732 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.320 -0.517 2.280 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.780 -1.403 2.184 1.00 0.00 H new ATOM 770 N THR A 55 -4.741 4.580 1.693 1.00 0.00 N ATOM 771 CA THR A 55 -4.443 5.989 1.493 1.00 0.00 C ATOM 772 C THR A 55 -3.597 6.524 2.650 1.00 0.00 C ATOM 773 O THR A 55 -3.865 6.223 3.812 1.00 0.00 O ATOM 774 CB THR A 55 -5.769 6.732 1.316 1.00 0.00 C ATOM 775 OG1 THR A 55 -6.208 6.981 2.648 1.00 0.00 O ATOM 776 CG2 THR A 55 -6.864 5.842 0.723 1.00 0.00 C ATOM 0 H THR A 55 -5.559 4.396 2.273 1.00 0.00 H new ATOM 0 HA THR A 55 -3.845 6.143 0.595 1.00 0.00 H new ATOM 0 HB THR A 55 -5.617 7.598 0.672 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.153 7.239 2.638 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.784 6.418 0.618 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.549 5.480 -0.256 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.041 4.993 1.384 1.00 0.00 H new ATOM 784 N LEU A 56 -2.592 7.309 2.290 1.00 0.00 N ATOM 785 CA LEU A 56 -1.704 7.890 3.283 1.00 0.00 C ATOM 786 C LEU A 56 -2.519 8.302 4.511 1.00 0.00 C ATOM 787 O LEU A 56 -2.146 7.989 5.641 1.00 0.00 O ATOM 788 CB LEU A 56 -0.891 9.034 2.672 1.00 0.00 C ATOM 789 CG LEU A 56 0.024 8.657 1.505 1.00 0.00 C ATOM 790 CD1 LEU A 56 -0.727 8.725 0.175 1.00 0.00 C ATOM 791 CD2 LEU A 56 1.285 9.524 1.495 1.00 0.00 C ATOM 0 H LEU A 56 -2.373 7.556 1.325 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.973 7.154 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.583 9.804 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.280 9.480 3.457 1.00 0.00 H new ATOM 0 HG LEU A 56 0.344 7.624 1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.053 8.452 -0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.569 8.033 0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.095 9.739 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.918 9.236 0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.005 10.573 1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.831 9.382 2.427 1.00 0.00 H new ATOM 802 N GLU A 57 -3.615 8.998 4.248 1.00 0.00 N ATOM 803 CA GLU A 57 -4.486 9.456 5.317 1.00 0.00 C ATOM 804 C GLU A 57 -4.912 8.278 6.195 1.00 0.00 C ATOM 805 O GLU A 57 -4.865 8.364 7.421 1.00 0.00 O ATOM 806 CB GLU A 57 -5.704 10.191 4.755 1.00 0.00 C ATOM 807 CG GLU A 57 -6.446 9.323 3.737 1.00 0.00 C ATOM 808 CD GLU A 57 -7.662 10.061 3.172 1.00 0.00 C ATOM 809 OE1 GLU A 57 -8.685 10.099 3.888 1.00 0.00 O ATOM 810 OE2 GLU A 57 -7.540 10.569 2.036 1.00 0.00 O ATOM 0 H GLU A 57 -3.920 9.256 3.310 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.931 10.162 5.935 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -6.378 10.461 5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -5.386 11.121 4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -5.771 9.051 2.925 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.767 8.395 4.210 1.00 0.00 H new ATOM 815 N GLU A 58 -5.321 7.206 5.533 1.00 0.00 N ATOM 816 CA GLU A 58 -5.756 6.012 6.238 1.00 0.00 C ATOM 817 C GLU A 58 -4.549 5.257 6.798 1.00 0.00 C ATOM 818 O GLU A 58 -4.578 4.791 7.937 1.00 0.00 O ATOM 819 CB GLU A 58 -6.592 5.111 5.326 1.00 0.00 C ATOM 820 CG GLU A 58 -7.833 5.846 4.816 1.00 0.00 C ATOM 821 CD GLU A 58 -9.104 5.289 5.461 1.00 0.00 C ATOM 822 OE1 GLU A 58 -9.224 4.044 5.494 1.00 0.00 O ATOM 823 OE2 GLU A 58 -9.927 6.119 5.905 1.00 0.00 O ATOM 0 H GLU A 58 -5.360 7.139 4.516 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.388 6.316 7.072 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.987 4.782 4.481 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.893 4.216 5.870 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -7.746 6.910 5.036 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.898 5.749 3.732 1.00 0.00 H new ATOM 828 N PHE A 59 -3.518 5.159 5.973 1.00 0.00 N ATOM 829 CA PHE A 59 -2.303 4.468 6.372 1.00 0.00 C ATOM 830 C PHE A 59 -1.845 4.922 7.759 1.00 0.00 C ATOM 831 O PHE A 59 -1.428 4.104 8.579 1.00 0.00 O ATOM 832 CB PHE A 59 -1.226 4.829 5.348 1.00 0.00 C ATOM 833 CG PHE A 59 -0.441 3.627 4.819 1.00 0.00 C ATOM 834 CD1 PHE A 59 -0.248 2.538 5.612 1.00 0.00 C ATOM 835 CD2 PHE A 59 0.063 3.646 3.556 1.00 0.00 C ATOM 836 CE1 PHE A 59 0.480 1.423 5.121 1.00 0.00 C ATOM 837 CE2 PHE A 59 0.791 2.530 3.065 1.00 0.00 C ATOM 838 CZ PHE A 59 0.985 1.442 3.858 1.00 0.00 C ATOM 0 H PHE A 59 -3.498 5.546 5.030 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.482 3.394 6.412 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.695 5.341 4.508 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.529 5.533 5.802 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -0.649 2.522 6.615 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.090 4.510 2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.633 0.559 5.750 1.00 0.00 H new ATOM 0 HE2 PHE A 59 1.191 2.545 2.062 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.540 0.594 3.485 1.00 0.00 H new ATOM 847 N LEU A 60 -1.936 6.225 7.981 1.00 0.00 N ATOM 848 CA LEU A 60 -1.535 6.798 9.255 1.00 0.00 C ATOM 849 C LEU A 60 -2.660 6.602 10.272 1.00 0.00 C ATOM 850 O LEU A 60 -2.428 6.099 11.371 1.00 0.00 O ATOM 851 CB LEU A 60 -1.114 8.258 9.076 1.00 0.00 C ATOM 852 CG LEU A 60 0.001 8.516 8.060 1.00 0.00 C ATOM 853 CD1 LEU A 60 -0.263 9.799 7.271 1.00 0.00 C ATOM 854 CD2 LEU A 60 1.371 8.534 8.743 1.00 0.00 C ATOM 0 H LEU A 60 -2.282 6.901 7.300 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.657 6.283 9.646 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -1.990 8.834 8.778 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.793 8.644 10.044 1.00 0.00 H new ATOM 0 HG LEU A 60 0.009 7.694 7.344 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.544 9.959 6.556 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.209 9.709 6.737 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.313 10.644 7.957 1.00 0.00 H new ATOM 0 HD21 LEU A 60 2.146 8.719 7.999 1.00 0.00 H new ATOM 0 HD22 LEU A 60 1.393 9.324 9.494 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.551 7.572 9.223 1.00 0.00 H new ATOM 865 N GLU A 61 -3.856 7.010 9.872 1.00 0.00 N ATOM 866 CA GLU A 61 -5.017 6.885 10.736 1.00 0.00 C ATOM 867 C GLU A 61 -5.128 5.457 11.274 1.00 0.00 C ATOM 868 O GLU A 61 -5.494 5.252 12.431 1.00 0.00 O ATOM 869 CB GLU A 61 -6.294 7.296 10.001 1.00 0.00 C ATOM 870 CG GLU A 61 -6.547 8.798 10.138 1.00 0.00 C ATOM 871 CD GLU A 61 -7.577 9.277 9.112 1.00 0.00 C ATOM 872 OE1 GLU A 61 -8.782 9.082 9.383 1.00 0.00 O ATOM 873 OE2 GLU A 61 -7.136 9.826 8.079 1.00 0.00 O ATOM 0 H GLU A 61 -4.045 7.427 8.961 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.891 7.561 11.582 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.212 7.032 8.947 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.143 6.743 10.403 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.901 9.020 11.145 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -5.612 9.342 10.001 1.00 0.00 H new ATOM 878 N PHE A 62 -4.807 4.507 10.408 1.00 0.00 N ATOM 879 CA PHE A 62 -4.866 3.104 10.782 1.00 0.00 C ATOM 880 C PHE A 62 -3.627 2.696 11.581 1.00 0.00 C ATOM 881 O PHE A 62 -3.725 1.926 12.535 1.00 0.00 O ATOM 882 CB PHE A 62 -4.908 2.297 9.483 1.00 0.00 C ATOM 883 CG PHE A 62 -5.627 0.952 9.608 1.00 0.00 C ATOM 884 CD1 PHE A 62 -4.936 -0.154 9.992 1.00 0.00 C ATOM 885 CD2 PHE A 62 -6.957 0.863 9.336 1.00 0.00 C ATOM 886 CE1 PHE A 62 -5.603 -1.403 10.109 1.00 0.00 C ATOM 887 CE2 PHE A 62 -7.623 -0.385 9.452 1.00 0.00 C ATOM 888 CZ PHE A 62 -6.933 -1.492 9.837 1.00 0.00 C ATOM 0 H PHE A 62 -4.505 4.681 9.449 1.00 0.00 H new ATOM 0 HA PHE A 62 -5.742 2.922 11.404 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -5.402 2.891 8.714 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.887 2.121 9.143 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -3.880 -0.083 10.208 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -7.506 1.742 9.032 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -5.054 -2.282 10.414 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -8.678 -0.456 9.234 1.00 0.00 H new ATOM 0 HZ PHE A 62 -7.441 -2.441 9.927 1.00 0.00 H new ATOM 897 N SER A 63 -2.489 3.231 11.162 1.00 0.00 N ATOM 898 CA SER A 63 -1.232 2.933 11.828 1.00 0.00 C ATOM 899 C SER A 63 -1.249 3.490 13.252 1.00 0.00 C ATOM 900 O SER A 63 -0.997 2.763 14.211 1.00 0.00 O ATOM 901 CB SER A 63 -0.047 3.505 11.048 1.00 0.00 C ATOM 902 OG SER A 63 0.493 2.559 10.129 1.00 0.00 O ATOM 0 H SER A 63 -2.411 3.869 10.370 1.00 0.00 H new ATOM 0 HA SER A 63 -1.116 1.850 11.870 1.00 0.00 H new ATOM 0 HB2 SER A 63 -0.365 4.396 10.506 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.730 3.817 11.746 1.00 0.00 H new ATOM 0 HG SER A 63 0.090 2.694 9.246 1.00 0.00 H new ATOM 907 N LEU A 64 -1.548 4.778 13.346 1.00 0.00 N ATOM 908 CA LEU A 64 -1.601 5.442 14.638 1.00 0.00 C ATOM 909 C LEU A 64 -2.943 5.136 15.309 1.00 0.00 C ATOM 910 O LEU A 64 -2.982 4.745 16.474 1.00 0.00 O ATOM 911 CB LEU A 64 -1.318 6.938 14.483 1.00 0.00 C ATOM 912 CG LEU A 64 -0.714 7.635 15.704 1.00 0.00 C ATOM 913 CD1 LEU A 64 0.810 7.491 15.719 1.00 0.00 C ATOM 914 CD2 LEU A 64 -1.151 9.099 15.772 1.00 0.00 C ATOM 0 H LEU A 64 -1.756 5.379 12.549 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.820 5.060 15.296 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.641 7.074 13.639 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.251 7.440 14.227 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.094 7.144 16.600 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.214 7.995 16.597 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.075 6.434 15.753 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.227 7.941 14.818 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.708 9.571 16.649 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.820 9.620 14.873 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -2.237 9.152 15.842 1.00 0.00 H new TER 925 LEU A 64 HETATM 926 LA LA A 226 -3.411 4.546 -6.585 1.00 0.00 LA