USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 Set 1.1: A 47 TYR OH : rot 14:sc= 2.23 USER MOD Set 1.2: A 58 LYS NZ :NH3+ 179:sc= 0.124 (180deg=-1.12) USER MOD Single : A 6 LYS NZ :NH3+ -125:sc= 0.729 (180deg=-2.87!) USER MOD Single : A 7 MET CE :methyl -110:sc= -1.3 (180deg=-7.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -34:sc= 0.0242 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0606) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0224) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.3) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0.875 K(o=0.88,f=-0.02) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0699 USER MOD Single : A 48 GLN : amide:sc= -0.736 X(o=-0.74,f=-0.85) USER MOD Single : A 50 HIS : no HE2:sc= 0.898 K(o=0.9,f=-2.8!) USER MOD Single : A 53 SER OG : rot 101:sc= 1.26 USER MOD Single : A 57 MET CE :methyl 145:sc= -0.159 (180deg=-3.64!) USER MOD Single : A 59 LYS NZ :NH3+ -170:sc= 1.07 (180deg=0.323) USER MOD Single : A 60 GLN : amide:sc=-0.00731 K(o=-0.0073,f=-3.6!) USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.529 7.313 8.083 1.00 0.00 N ATOM 26 CA VAL A 3 -3.126 7.675 8.218 1.00 0.00 C ATOM 27 C VAL A 3 -2.411 7.308 6.924 1.00 0.00 C ATOM 28 O VAL A 3 -2.629 6.223 6.387 1.00 0.00 O ATOM 29 CB VAL A 3 -2.517 6.892 9.388 1.00 0.00 C ATOM 30 CG1 VAL A 3 -1.024 7.185 9.542 1.00 0.00 C ATOM 31 CG2 VAL A 3 -3.219 7.213 10.710 1.00 0.00 C ATOM 0 HA VAL A 3 -3.022 8.743 8.410 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.657 5.836 9.155 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.626 6.613 10.380 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.501 6.901 8.628 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.879 8.249 9.727 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.759 6.639 11.515 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.124 8.278 10.923 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.274 6.951 10.635 1.00 0.00 H new ATOM 41 N VAL A 4 -1.546 8.202 6.441 1.00 0.00 N ATOM 42 CA VAL A 4 -0.794 8.069 5.211 1.00 0.00 C ATOM 43 C VAL A 4 0.378 7.113 5.440 1.00 0.00 C ATOM 44 O VAL A 4 1.009 7.154 6.494 1.00 0.00 O ATOM 45 CB VAL A 4 -0.306 9.478 4.832 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.586 9.433 3.598 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.482 10.425 4.550 1.00 0.00 C ATOM 0 H VAL A 4 -1.348 9.077 6.927 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.399 7.658 4.403 1.00 0.00 H new ATOM 0 HB VAL A 4 0.261 9.853 5.684 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.917 10.442 3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.454 8.805 3.799 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.026 9.020 2.759 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.100 11.411 4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.075 10.032 3.724 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.106 10.505 5.440 1.00 0.00 H new ATOM 57 N LEU A 5 0.684 6.266 4.451 1.00 0.00 N ATOM 58 CA LEU A 5 1.786 5.317 4.523 1.00 0.00 C ATOM 59 C LEU A 5 2.425 5.184 3.144 1.00 0.00 C ATOM 60 O LEU A 5 1.736 4.911 2.163 1.00 0.00 O ATOM 61 CB LEU A 5 1.233 3.975 5.000 1.00 0.00 C ATOM 62 CG LEU A 5 2.249 2.842 5.241 1.00 0.00 C ATOM 63 CD1 LEU A 5 2.489 2.016 3.986 1.00 0.00 C ATOM 64 CD2 LEU A 5 3.589 3.300 5.816 1.00 0.00 C ATOM 0 H LEU A 5 0.166 6.224 3.573 1.00 0.00 H new ATOM 0 HA LEU A 5 2.549 5.659 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.689 4.145 5.929 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.507 3.628 4.265 1.00 0.00 H new ATOM 0 HG LEU A 5 1.777 2.222 6.003 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.212 1.229 4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.550 1.568 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.877 2.659 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.240 2.437 5.953 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.058 4.004 5.129 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.425 3.787 6.778 1.00 0.00 H new ATOM 76 N LYS A 6 3.746 5.351 3.083 1.00 0.00 N ATOM 77 CA LYS A 6 4.558 5.099 1.897 1.00 0.00 C ATOM 78 C LYS A 6 5.033 3.646 1.892 1.00 0.00 C ATOM 79 O LYS A 6 5.497 3.145 2.917 1.00 0.00 O ATOM 80 CB LYS A 6 5.757 6.061 1.859 1.00 0.00 C ATOM 81 CG LYS A 6 5.379 7.408 1.222 1.00 0.00 C ATOM 82 CD LYS A 6 5.765 7.500 -0.270 1.00 0.00 C ATOM 83 CE LYS A 6 6.869 8.541 -0.519 1.00 0.00 C ATOM 84 NZ LYS A 6 8.199 8.083 -0.071 1.00 0.00 N ATOM 0 H LYS A 6 4.294 5.674 3.880 1.00 0.00 H new ATOM 0 HA LYS A 6 3.953 5.272 1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.124 6.227 2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.572 5.607 1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.305 7.563 1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.870 8.213 1.769 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.103 6.524 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.884 7.759 -0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.909 8.774 -1.583 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.614 9.465 -0.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.601 8.778 0.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.107 7.164 0.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.827 7.983 -0.894 1.00 0.00 H new ATOM 98 N MET A 7 4.919 2.974 0.744 1.00 0.00 N ATOM 99 CA MET A 7 5.386 1.615 0.548 1.00 0.00 C ATOM 100 C MET A 7 6.157 1.491 -0.758 1.00 0.00 C ATOM 101 O MET A 7 5.776 2.091 -1.763 1.00 0.00 O ATOM 102 CB MET A 7 4.210 0.647 0.588 1.00 0.00 C ATOM 103 CG MET A 7 3.129 0.930 -0.463 1.00 0.00 C ATOM 104 SD MET A 7 2.900 -0.374 -1.715 1.00 0.00 S ATOM 105 CE MET A 7 1.270 -0.005 -2.412 1.00 0.00 C ATOM 0 H MET A 7 4.489 3.376 -0.089 1.00 0.00 H new ATOM 0 HA MET A 7 6.069 1.359 1.358 1.00 0.00 H new ATOM 0 HB2 MET A 7 4.583 -0.367 0.446 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.757 0.684 1.579 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.180 1.089 0.049 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.376 1.861 -0.973 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.560 -0.772 -2.103 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.932 0.967 -2.053 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.335 0.012 -3.500 1.00 0.00 H new ATOM 115 N LYS A 8 7.226 0.697 -0.733 1.00 0.00 N ATOM 116 CA LYS A 8 7.995 0.362 -1.917 1.00 0.00 C ATOM 117 C LYS A 8 7.274 -0.782 -2.630 1.00 0.00 C ATOM 118 O LYS A 8 6.848 -1.733 -1.969 1.00 0.00 O ATOM 119 CB LYS A 8 9.430 -0.038 -1.521 1.00 0.00 C ATOM 120 CG LYS A 8 10.493 0.938 -2.049 1.00 0.00 C ATOM 121 CD LYS A 8 10.437 1.022 -3.585 1.00 0.00 C ATOM 122 CE LYS A 8 11.798 0.954 -4.288 1.00 0.00 C ATOM 123 NZ LYS A 8 12.519 2.239 -4.297 1.00 0.00 N ATOM 0 H LYS A 8 7.581 0.267 0.121 1.00 0.00 H new ATOM 0 HA LYS A 8 8.073 1.219 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.500 -0.090 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.641 -1.037 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.332 1.927 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.484 0.611 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.813 0.209 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.946 1.954 -3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.416 0.203 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.651 0.621 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.429 2.123 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.948 2.954 -4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.689 2.548 -3.319 1.00 0.00 H new ATOM 137 N VAL A 9 7.158 -0.693 -3.959 1.00 0.00 N ATOM 138 CA VAL A 9 6.664 -1.771 -4.803 1.00 0.00 C ATOM 139 C VAL A 9 7.823 -2.167 -5.710 1.00 0.00 C ATOM 140 O VAL A 9 7.942 -1.660 -6.823 1.00 0.00 O ATOM 141 CB VAL A 9 5.423 -1.316 -5.595 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.843 -2.483 -6.404 1.00 0.00 C ATOM 143 CG2 VAL A 9 4.333 -0.813 -4.646 1.00 0.00 C ATOM 0 H VAL A 9 7.410 0.146 -4.481 1.00 0.00 H new ATOM 0 HA VAL A 9 6.338 -2.630 -4.217 1.00 0.00 H new ATOM 0 HB VAL A 9 5.737 -0.514 -6.264 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.967 -2.143 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.594 -2.849 -7.104 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.555 -3.287 -5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.465 -0.496 -5.224 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.044 -1.615 -3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.713 0.031 -4.070 1.00 0.00 H new ATOM 153 N GLU A 10 8.706 -3.035 -5.213 1.00 0.00 N ATOM 154 CA GLU A 10 9.833 -3.496 -6.010 1.00 0.00 C ATOM 155 C GLU A 10 9.387 -4.537 -7.039 1.00 0.00 C ATOM 156 O GLU A 10 8.231 -4.964 -7.080 1.00 0.00 O ATOM 157 CB GLU A 10 10.963 -4.009 -5.096 1.00 0.00 C ATOM 158 CG GLU A 10 11.875 -2.854 -4.661 1.00 0.00 C ATOM 159 CD GLU A 10 12.692 -2.293 -5.822 1.00 0.00 C ATOM 160 OE1 GLU A 10 12.675 -2.933 -6.899 1.00 0.00 O ATOM 161 OE2 GLU A 10 13.306 -1.225 -5.601 1.00 0.00 O ATOM 0 H GLU A 10 8.660 -3.427 -4.272 1.00 0.00 H new ATOM 0 HA GLU A 10 10.235 -2.655 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.536 -4.492 -4.217 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.549 -4.763 -5.622 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.269 -2.058 -4.228 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.550 -3.202 -3.879 1.00 0.00 H new ATOM 168 N GLY A 11 10.317 -4.933 -7.912 1.00 0.00 N ATOM 169 CA GLY A 11 10.066 -5.938 -8.937 1.00 0.00 C ATOM 170 C GLY A 11 9.300 -5.348 -10.121 1.00 0.00 C ATOM 171 O GLY A 11 9.795 -5.388 -11.250 1.00 0.00 O ATOM 0 H GLY A 11 11.267 -4.562 -7.924 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.013 -6.351 -9.284 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.497 -6.763 -8.508 1.00 0.00 H new ATOM 256 N THR A 18 -0.328 -0.781 -11.879 1.00 0.00 N ATOM 257 CA THR A 18 -0.633 0.153 -10.812 1.00 0.00 C ATOM 258 C THR A 18 -2.132 0.127 -10.559 1.00 0.00 C ATOM 259 O THR A 18 -2.578 -0.385 -9.543 1.00 0.00 O ATOM 260 CB THR A 18 -0.179 1.562 -11.225 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.708 1.893 -12.499 1.00 0.00 O ATOM 262 CG2 THR A 18 1.341 1.647 -11.318 1.00 0.00 C ATOM 0 HA THR A 18 -0.109 -0.126 -9.898 1.00 0.00 H new ATOM 0 HB THR A 18 -0.541 2.254 -10.464 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.752 1.087 -13.054 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.632 2.656 -11.612 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.779 1.412 -10.348 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.700 0.935 -12.061 1.00 0.00 H new ATOM 270 N SER A 19 -2.920 0.660 -11.493 1.00 0.00 N ATOM 271 CA SER A 19 -4.345 0.887 -11.285 1.00 0.00 C ATOM 272 C SER A 19 -5.085 -0.377 -10.857 1.00 0.00 C ATOM 273 O SER A 19 -5.917 -0.340 -9.953 1.00 0.00 O ATOM 274 CB SER A 19 -4.954 1.566 -12.518 1.00 0.00 C ATOM 275 OG SER A 19 -6.313 1.881 -12.297 1.00 0.00 O ATOM 0 H SER A 19 -2.586 0.945 -12.414 1.00 0.00 H new ATOM 0 HA SER A 19 -4.465 1.570 -10.444 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.398 2.475 -12.750 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.864 0.908 -13.382 1.00 0.00 H new ATOM 0 HG SER A 19 -6.682 2.315 -13.095 1.00 0.00 H new ATOM 281 N THR A 20 -4.731 -1.513 -11.451 1.00 0.00 N ATOM 282 CA THR A 20 -5.177 -2.812 -10.982 1.00 0.00 C ATOM 283 C THR A 20 -4.961 -2.977 -9.474 1.00 0.00 C ATOM 284 O THR A 20 -5.898 -3.282 -8.735 1.00 0.00 O ATOM 285 CB THR A 20 -4.465 -3.885 -11.822 1.00 0.00 C ATOM 286 OG1 THR A 20 -5.168 -4.070 -13.033 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.320 -5.218 -11.097 1.00 0.00 C ATOM 0 H THR A 20 -4.126 -1.554 -12.271 1.00 0.00 H new ATOM 0 HA THR A 20 -6.253 -2.918 -11.117 1.00 0.00 H new ATOM 0 HB THR A 20 -3.454 -3.526 -12.014 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.716 -4.752 -13.572 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.810 -5.931 -11.745 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.739 -5.075 -10.186 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.307 -5.602 -10.841 1.00 0.00 H new ATOM 295 N ILE A 21 -3.721 -2.792 -9.020 1.00 0.00 N ATOM 296 CA ILE A 21 -3.362 -2.863 -7.622 1.00 0.00 C ATOM 297 C ILE A 21 -4.173 -1.828 -6.842 1.00 0.00 C ATOM 298 O ILE A 21 -4.823 -2.201 -5.868 1.00 0.00 O ATOM 299 CB ILE A 21 -1.828 -2.735 -7.510 1.00 0.00 C ATOM 300 CG1 ILE A 21 -1.166 -4.054 -7.956 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.311 -2.331 -6.130 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.509 -3.925 -9.327 1.00 0.00 C ATOM 0 H ILE A 21 -2.932 -2.586 -9.632 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.616 -3.820 -7.167 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.552 -1.913 -8.170 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.418 -4.351 -7.221 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.916 -4.845 -7.985 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.223 -2.268 -6.153 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.725 -1.361 -5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.616 -3.076 -5.395 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.054 -4.876 -9.604 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.262 -3.654 -10.067 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.259 -3.153 -9.291 1.00 0.00 H new ATOM 314 N GLU A 22 -4.193 -0.565 -7.280 1.00 0.00 N ATOM 315 CA GLU A 22 -4.916 0.503 -6.603 1.00 0.00 C ATOM 316 C GLU A 22 -6.369 0.087 -6.366 1.00 0.00 C ATOM 317 O GLU A 22 -6.816 -0.095 -5.239 1.00 0.00 O ATOM 318 CB GLU A 22 -4.872 1.803 -7.422 1.00 0.00 C ATOM 319 CG GLU A 22 -3.476 2.431 -7.495 1.00 0.00 C ATOM 320 CD GLU A 22 -3.495 3.807 -8.151 1.00 0.00 C ATOM 321 OE1 GLU A 22 -4.577 4.218 -8.619 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.415 4.436 -8.155 1.00 0.00 O ATOM 0 H GLU A 22 -3.703 -0.259 -8.120 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.432 0.685 -5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.223 1.598 -8.433 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.563 2.523 -6.984 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.065 2.516 -6.489 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.813 1.773 -8.056 1.00 0.00 H new ATOM 329 N GLY A 23 -7.090 -0.066 -7.468 1.00 0.00 N ATOM 330 CA GLY A 23 -8.478 -0.481 -7.541 1.00 0.00 C ATOM 331 C GLY A 23 -8.764 -1.697 -6.664 1.00 0.00 C ATOM 332 O GLY A 23 -9.663 -1.646 -5.826 1.00 0.00 O ATOM 0 H GLY A 23 -6.693 0.108 -8.391 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.119 0.345 -7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.732 -0.713 -8.575 1.00 0.00 H new ATOM 336 N LYS A 24 -8.019 -2.795 -6.845 1.00 0.00 N ATOM 337 CA LYS A 24 -8.249 -3.998 -6.055 1.00 0.00 C ATOM 338 C LYS A 24 -8.091 -3.679 -4.567 1.00 0.00 C ATOM 339 O LYS A 24 -8.979 -3.961 -3.766 1.00 0.00 O ATOM 340 CB LYS A 24 -7.297 -5.129 -6.476 1.00 0.00 C ATOM 341 CG LYS A 24 -7.678 -6.444 -5.772 1.00 0.00 C ATOM 342 CD LYS A 24 -6.481 -7.403 -5.686 1.00 0.00 C ATOM 343 CE LYS A 24 -6.796 -8.651 -4.845 1.00 0.00 C ATOM 344 NZ LYS A 24 -7.007 -8.345 -3.410 1.00 0.00 N ATOM 0 H LYS A 24 -7.262 -2.870 -7.525 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.267 -4.343 -6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.338 -5.263 -7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.271 -4.860 -6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.045 -6.228 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.493 -6.925 -6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.189 -7.708 -6.691 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.629 -6.880 -5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.688 -9.134 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.977 -9.364 -4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.080 -9.233 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.204 -7.789 -3.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.885 -7.798 -3.297 1.00 0.00 H new ATOM 358 N ILE A 25 -6.942 -3.126 -4.183 1.00 0.00 N ATOM 359 CA ILE A 25 -6.624 -2.812 -2.803 1.00 0.00 C ATOM 360 C ILE A 25 -7.647 -1.829 -2.229 1.00 0.00 C ATOM 361 O ILE A 25 -7.986 -1.915 -1.052 1.00 0.00 O ATOM 362 CB ILE A 25 -5.177 -2.291 -2.783 1.00 0.00 C ATOM 363 CG1 ILE A 25 -4.132 -3.349 -3.169 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.812 -1.574 -1.494 1.00 0.00 C ATOM 365 CD1 ILE A 25 -3.994 -4.408 -2.093 1.00 0.00 C ATOM 0 H ILE A 25 -6.198 -2.882 -4.837 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.685 -3.688 -2.157 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.149 -1.540 -3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.418 -3.819 -4.110 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.168 -2.868 -3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.778 -1.233 -1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.470 -0.716 -1.356 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.925 -2.258 -0.653 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.247 -5.141 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.683 -3.940 -1.159 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.953 -4.906 -1.948 1.00 0.00 H new ATOM 377 N GLY A 26 -8.204 -0.957 -3.066 1.00 0.00 N ATOM 378 CA GLY A 26 -9.282 -0.049 -2.723 1.00 0.00 C ATOM 379 C GLY A 26 -10.534 -0.747 -2.184 1.00 0.00 C ATOM 380 O GLY A 26 -11.374 -0.078 -1.587 1.00 0.00 O ATOM 0 H GLY A 26 -7.902 -0.864 -4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.923 0.660 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.552 0.529 -3.607 1.00 0.00 H new ATOM 384 N LYS A 27 -10.694 -2.064 -2.379 1.00 0.00 N ATOM 385 CA LYS A 27 -11.812 -2.793 -1.813 1.00 0.00 C ATOM 386 C LYS A 27 -11.465 -3.313 -0.416 1.00 0.00 C ATOM 387 O LYS A 27 -12.363 -3.762 0.295 1.00 0.00 O ATOM 388 CB LYS A 27 -12.228 -3.922 -2.771 1.00 0.00 C ATOM 389 CG LYS A 27 -13.341 -3.448 -3.712 1.00 0.00 C ATOM 390 CD LYS A 27 -13.673 -4.528 -4.755 1.00 0.00 C ATOM 391 CE LYS A 27 -15.086 -4.365 -5.338 1.00 0.00 C ATOM 392 NZ LYS A 27 -16.139 -4.768 -4.378 1.00 0.00 N ATOM 0 H LYS A 27 -10.054 -2.638 -2.928 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.664 -2.124 -1.695 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.366 -4.248 -3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.571 -4.784 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -14.234 -3.208 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.031 -2.532 -4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.942 -4.486 -5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.584 -5.512 -4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -15.240 -3.325 -5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.174 -4.965 -6.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -17.065 -4.754 -4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.942 -5.728 -4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -16.151 -4.105 -3.577 1.00 0.00 H new ATOM 406 N LEU A 28 -10.189 -3.307 -0.012 1.00 0.00 N ATOM 407 CA LEU A 28 -9.800 -3.934 1.221 1.00 0.00 C ATOM 408 C LEU A 28 -10.242 -3.133 2.442 1.00 0.00 C ATOM 409 O LEU A 28 -10.015 -1.928 2.560 1.00 0.00 O ATOM 410 CB LEU A 28 -8.301 -4.162 1.263 1.00 0.00 C ATOM 411 CG LEU A 28 -7.741 -5.218 0.303 1.00 0.00 C ATOM 412 CD1 LEU A 28 -7.442 -6.468 1.133 1.00 0.00 C ATOM 413 CD2 LEU A 28 -8.657 -5.674 -0.826 1.00 0.00 C ATOM 0 H LEU A 28 -9.425 -2.873 -0.529 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.308 -4.898 1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.806 -3.214 1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.028 -4.446 2.279 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.883 -4.742 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.040 -7.247 0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.712 -6.226 1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.361 -6.823 1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.144 -6.420 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.564 -6.109 -0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.920 -4.819 -1.449 1.00 0.00 H new ATOM 425 N GLN A 29 -10.824 -3.864 3.387 1.00 0.00 N ATOM 426 CA GLN A 29 -11.276 -3.360 4.668 1.00 0.00 C ATOM 427 C GLN A 29 -10.127 -2.669 5.411 1.00 0.00 C ATOM 428 O GLN A 29 -9.189 -3.323 5.862 1.00 0.00 O ATOM 429 CB GLN A 29 -11.952 -4.488 5.456 1.00 0.00 C ATOM 430 CG GLN A 29 -10.978 -5.613 5.815 1.00 0.00 C ATOM 431 CD GLN A 29 -11.684 -6.959 5.925 1.00 0.00 C ATOM 432 OE1 GLN A 29 -12.092 -7.374 7.002 1.00 0.00 O ATOM 433 NE2 GLN A 29 -11.850 -7.653 4.800 1.00 0.00 N ATOM 0 H GLN A 29 -10.998 -4.862 3.272 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.033 -2.588 4.528 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.385 -4.081 6.370 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.774 -4.896 4.868 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.197 -5.673 5.057 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.488 -5.381 6.761 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.500 -7.283 3.916 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.327 -8.554 4.822 1.00 0.00 H new ATOM 442 N GLY A 30 -10.189 -1.339 5.510 1.00 0.00 N ATOM 443 CA GLY A 30 -9.207 -0.537 6.224 1.00 0.00 C ATOM 444 C GLY A 30 -8.516 0.461 5.311 1.00 0.00 C ATOM 445 O GLY A 30 -8.049 1.491 5.793 1.00 0.00 O ATOM 0 H GLY A 30 -10.935 -0.786 5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.697 -0.004 7.039 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.462 -1.193 6.675 1.00 0.00 H new ATOM 449 N VAL A 31 -8.444 0.182 4.007 1.00 0.00 N ATOM 450 CA VAL A 31 -7.848 1.104 3.071 1.00 0.00 C ATOM 451 C VAL A 31 -8.872 2.190 2.759 1.00 0.00 C ATOM 452 O VAL A 31 -10.028 1.896 2.462 1.00 0.00 O ATOM 453 CB VAL A 31 -7.402 0.312 1.832 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.266 1.206 0.602 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.068 -0.384 2.122 1.00 0.00 C ATOM 0 H VAL A 31 -8.795 -0.679 3.587 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.963 1.597 3.474 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.170 -0.430 1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -6.949 0.606 -0.251 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.227 1.670 0.382 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.525 1.981 0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.752 -0.946 1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.313 0.363 2.366 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.189 -1.066 2.964 1.00 0.00 H new ATOM 465 N GLN A 32 -8.431 3.445 2.834 1.00 0.00 N ATOM 466 CA GLN A 32 -9.218 4.609 2.470 1.00 0.00 C ATOM 467 C GLN A 32 -8.858 5.040 1.050 1.00 0.00 C ATOM 468 O GLN A 32 -9.746 5.277 0.235 1.00 0.00 O ATOM 469 CB GLN A 32 -9.014 5.711 3.511 1.00 0.00 C ATOM 470 CG GLN A 32 -10.292 6.000 4.305 1.00 0.00 C ATOM 471 CD GLN A 32 -11.259 6.917 3.554 1.00 0.00 C ATOM 472 OE1 GLN A 32 -10.961 7.414 2.472 1.00 0.00 O ATOM 473 NE2 GLN A 32 -12.442 7.148 4.115 1.00 0.00 N ATOM 0 H GLN A 32 -7.493 3.680 3.158 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.282 4.375 2.468 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.220 5.417 4.198 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.684 6.623 3.013 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.793 5.059 4.534 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.027 6.460 5.257 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -12.671 6.726 5.015 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.121 7.748 3.646 1.00 0.00 H new ATOM 482 N ARG A 33 -7.561 5.133 0.728 1.00 0.00 N ATOM 483 CA ARG A 33 -7.139 5.513 -0.612 1.00 0.00 C ATOM 484 C ARG A 33 -5.743 4.967 -0.903 1.00 0.00 C ATOM 485 O ARG A 33 -5.050 4.508 0.009 1.00 0.00 O ATOM 486 CB ARG A 33 -7.220 7.046 -0.756 1.00 0.00 C ATOM 487 CG ARG A 33 -7.766 7.490 -2.121 1.00 0.00 C ATOM 488 CD ARG A 33 -8.452 8.855 -1.981 1.00 0.00 C ATOM 489 NE ARG A 33 -9.082 9.274 -3.243 1.00 0.00 N ATOM 490 CZ ARG A 33 -9.908 10.329 -3.367 1.00 0.00 C ATOM 491 NH1 ARG A 33 -10.166 11.100 -2.304 1.00 0.00 N ATOM 492 NH2 ARG A 33 -10.467 10.607 -4.550 1.00 0.00 N ATOM 0 H ARG A 33 -6.796 4.950 1.377 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.806 5.075 -1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.857 7.447 0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.227 7.472 -0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.954 7.552 -2.846 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.475 6.752 -2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.206 8.805 -1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.720 9.601 -1.673 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.879 8.728 -4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.737 10.887 -1.403 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.792 11.901 -2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.267 10.019 -5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.093 11.407 -4.643 1.00 0.00 H new ATOM 506 N ILE A 34 -5.349 5.008 -2.178 1.00 0.00 N ATOM 507 CA ILE A 34 -4.089 4.472 -2.660 1.00 0.00 C ATOM 508 C ILE A 34 -3.654 5.218 -3.920 1.00 0.00 C ATOM 509 O ILE A 34 -4.503 5.626 -4.710 1.00 0.00 O ATOM 510 CB ILE A 34 -4.204 2.951 -2.863 1.00 0.00 C ATOM 511 CG1 ILE A 34 -2.827 2.386 -3.249 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.288 2.569 -3.887 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.707 0.881 -3.005 1.00 0.00 C ATOM 0 H ILE A 34 -5.916 5.426 -2.916 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.307 4.628 -1.917 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.523 2.504 -1.922 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.638 2.594 -4.302 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.056 2.903 -2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.325 1.485 -3.990 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.256 2.934 -3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.051 3.017 -4.852 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.713 0.543 -3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.866 0.670 -1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.457 0.356 -3.596 1.00 0.00 H new ATOM 525 N LYS A 35 -2.343 5.443 -4.059 1.00 0.00 N ATOM 526 CA LYS A 35 -1.695 6.058 -5.205 1.00 0.00 C ATOM 527 C LYS A 35 -0.399 5.277 -5.458 1.00 0.00 C ATOM 528 O LYS A 35 0.451 5.261 -4.571 1.00 0.00 O ATOM 529 CB LYS A 35 -1.366 7.528 -4.872 1.00 0.00 C ATOM 530 CG LYS A 35 -2.488 8.324 -4.187 1.00 0.00 C ATOM 531 CD LYS A 35 -3.707 8.530 -5.098 1.00 0.00 C ATOM 532 CE LYS A 35 -3.786 9.984 -5.584 1.00 0.00 C ATOM 533 NZ LYS A 35 -4.845 10.165 -6.596 1.00 0.00 N ATOM 0 H LYS A 35 -1.676 5.184 -3.332 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.337 6.036 -6.086 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.487 7.547 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.095 8.039 -5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.799 7.801 -3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.102 9.295 -3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.644 7.859 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.618 8.273 -4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.977 10.641 -4.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.825 10.279 -6.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.868 11.159 -6.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.649 9.556 -7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.765 9.907 -6.186 1.00 0.00 H new ATOM 547 N VAL A 36 -0.233 4.618 -6.608 1.00 0.00 N ATOM 548 CA VAL A 36 0.958 3.840 -6.944 1.00 0.00 C ATOM 549 C VAL A 36 1.697 4.522 -8.095 1.00 0.00 C ATOM 550 O VAL A 36 1.264 4.450 -9.244 1.00 0.00 O ATOM 551 CB VAL A 36 0.576 2.388 -7.277 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.816 1.550 -7.620 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.116 1.706 -6.093 1.00 0.00 C ATOM 0 H VAL A 36 -0.938 4.612 -7.345 1.00 0.00 H new ATOM 0 HA VAL A 36 1.630 3.800 -6.087 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.098 2.440 -8.132 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.513 0.529 -7.851 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.320 1.983 -8.484 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.497 1.543 -6.769 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.372 0.681 -6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.555 1.698 -5.234 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.024 2.252 -5.838 1.00 0.00 H new ATOM 563 N SER A 37 2.827 5.173 -7.795 1.00 0.00 N ATOM 564 CA SER A 37 3.606 5.908 -8.780 1.00 0.00 C ATOM 565 C SER A 37 4.745 5.009 -9.262 1.00 0.00 C ATOM 566 O SER A 37 5.838 5.033 -8.690 1.00 0.00 O ATOM 567 CB SER A 37 4.101 7.214 -8.156 1.00 0.00 C ATOM 568 OG SER A 37 4.732 8.016 -9.131 1.00 0.00 O ATOM 0 H SER A 37 3.223 5.201 -6.855 1.00 0.00 H new ATOM 0 HA SER A 37 3.005 6.178 -9.648 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.263 7.755 -7.717 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.799 6.997 -7.347 1.00 0.00 H new ATOM 0 HG SER A 37 5.042 8.849 -8.718 1.00 0.00 H new ATOM 574 N LEU A 38 4.496 4.198 -10.298 1.00 0.00 N ATOM 575 CA LEU A 38 5.479 3.280 -10.846 1.00 0.00 C ATOM 576 C LEU A 38 6.788 4.005 -11.156 1.00 0.00 C ATOM 577 O LEU A 38 7.854 3.526 -10.780 1.00 0.00 O ATOM 578 CB LEU A 38 4.883 2.595 -12.080 1.00 0.00 C ATOM 579 CG LEU A 38 5.298 1.134 -12.248 1.00 0.00 C ATOM 580 CD1 LEU A 38 6.789 0.977 -12.550 1.00 0.00 C ATOM 581 CD2 LEU A 38 4.912 0.223 -11.077 1.00 0.00 C ATOM 0 H LEU A 38 3.596 4.167 -10.777 1.00 0.00 H new ATOM 0 HA LEU A 38 5.723 2.512 -10.111 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.796 2.648 -12.021 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.181 3.150 -12.969 1.00 0.00 H new ATOM 0 HG LEU A 38 4.721 0.803 -13.112 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.029 -0.081 -12.660 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.030 1.501 -13.475 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.372 1.398 -11.731 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.245 -0.794 -11.282 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.386 0.583 -10.164 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.829 0.231 -10.951 1.00 0.00 H new ATOM 593 N ASP A 39 6.699 5.192 -11.761 1.00 0.00 N ATOM 594 CA ASP A 39 7.789 6.142 -11.946 1.00 0.00 C ATOM 595 C ASP A 39 8.694 6.177 -10.721 1.00 0.00 C ATOM 596 O ASP A 39 9.912 6.030 -10.810 1.00 0.00 O ATOM 597 CB ASP A 39 7.215 7.560 -12.106 1.00 0.00 C ATOM 598 CG ASP A 39 6.126 7.661 -13.171 1.00 0.00 C ATOM 599 OD1 ASP A 39 5.141 6.897 -13.036 1.00 0.00 O ATOM 600 OD2 ASP A 39 6.296 8.493 -14.085 1.00 0.00 O ATOM 0 H ASP A 39 5.820 5.529 -12.153 1.00 0.00 H new ATOM 0 HA ASP A 39 8.350 5.830 -12.827 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.808 7.888 -11.150 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.025 8.244 -12.360 1.00 0.00 H new ATOM 605 N ASN A 40 8.064 6.414 -9.567 1.00 0.00 N ATOM 606 CA ASN A 40 8.755 6.626 -8.315 1.00 0.00 C ATOM 607 C ASN A 40 9.143 5.285 -7.676 1.00 0.00 C ATOM 608 O ASN A 40 9.890 5.260 -6.698 1.00 0.00 O ATOM 609 CB ASN A 40 7.876 7.443 -7.360 1.00 0.00 C ATOM 610 CG ASN A 40 8.694 8.338 -6.433 1.00 0.00 C ATOM 611 OD1 ASN A 40 8.565 9.557 -6.470 1.00 0.00 O ATOM 612 ND2 ASN A 40 9.533 7.758 -5.584 1.00 0.00 N ATOM 0 H ASN A 40 7.048 6.462 -9.487 1.00 0.00 H new ATOM 0 HA ASN A 40 9.670 7.184 -8.513 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.189 8.059 -7.941 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.268 6.765 -6.761 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.087 8.328 -4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 40 9.624 6.742 -5.571 1.00 0.00 H new ATOM 619 N GLN A 41 8.574 4.177 -8.178 1.00 0.00 N ATOM 620 CA GLN A 41 8.739 2.801 -7.696 1.00 0.00 C ATOM 621 C GLN A 41 8.143 2.621 -6.299 1.00 0.00 C ATOM 622 O GLN A 41 8.318 1.595 -5.639 1.00 0.00 O ATOM 623 CB GLN A 41 10.209 2.377 -7.796 1.00 0.00 C ATOM 624 CG GLN A 41 10.729 2.788 -9.172 1.00 0.00 C ATOM 625 CD GLN A 41 12.171 2.382 -9.438 1.00 0.00 C ATOM 626 OE1 GLN A 41 12.774 1.633 -8.676 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.751 2.909 -10.512 1.00 0.00 N ATOM 0 H GLN A 41 7.948 4.224 -8.982 1.00 0.00 H new ATOM 0 HA GLN A 41 8.173 2.128 -8.340 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.796 2.852 -7.010 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.305 1.300 -7.659 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.091 2.345 -9.937 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.643 3.870 -9.273 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.221 3.528 -11.125 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.726 2.694 -10.723 1.00 0.00 H new ATOM 636 N GLU A 42 7.428 3.656 -5.867 1.00 0.00 N ATOM 637 CA GLU A 42 6.874 3.828 -4.542 1.00 0.00 C ATOM 638 C GLU A 42 5.397 4.189 -4.675 1.00 0.00 C ATOM 639 O GLU A 42 4.949 4.715 -5.699 1.00 0.00 O ATOM 640 CB GLU A 42 7.657 4.915 -3.780 1.00 0.00 C ATOM 641 CG GLU A 42 8.038 4.439 -2.365 1.00 0.00 C ATOM 642 CD GLU A 42 8.657 5.532 -1.511 1.00 0.00 C ATOM 643 OE1 GLU A 42 9.073 6.568 -2.073 1.00 0.00 O ATOM 644 OE2 GLU A 42 8.611 5.433 -0.266 1.00 0.00 O ATOM 0 H GLU A 42 7.210 4.443 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 42 6.960 2.904 -3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.559 5.173 -4.335 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.054 5.821 -3.712 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.148 4.057 -1.865 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.739 3.609 -2.445 1.00 0.00 H new ATOM 651 N ALA A 43 4.642 3.898 -3.622 1.00 0.00 N ATOM 652 CA ALA A 43 3.215 4.124 -3.559 1.00 0.00 C ATOM 653 C ALA A 43 2.871 4.728 -2.201 1.00 0.00 C ATOM 654 O ALA A 43 3.611 4.531 -1.236 1.00 0.00 O ATOM 655 CB ALA A 43 2.520 2.791 -3.771 1.00 0.00 C ATOM 0 H ALA A 43 5.022 3.488 -2.769 1.00 0.00 H new ATOM 0 HA ALA A 43 2.884 4.820 -4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.440 2.933 -3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.795 2.388 -4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.825 2.093 -2.991 1.00 0.00 H new ATOM 661 N THR A 44 1.750 5.443 -2.128 1.00 0.00 N ATOM 662 CA THR A 44 1.228 6.118 -0.967 1.00 0.00 C ATOM 663 C THR A 44 -0.166 5.545 -0.754 1.00 0.00 C ATOM 664 O THR A 44 -1.044 5.762 -1.591 1.00 0.00 O ATOM 665 CB THR A 44 1.174 7.622 -1.268 1.00 0.00 C ATOM 666 OG1 THR A 44 2.480 8.149 -1.339 1.00 0.00 O ATOM 667 CG2 THR A 44 0.402 8.385 -0.195 1.00 0.00 C ATOM 0 H THR A 44 1.149 5.567 -2.942 1.00 0.00 H new ATOM 0 HA THR A 44 1.838 5.978 -0.074 1.00 0.00 H new ATOM 0 HB THR A 44 0.662 7.742 -2.223 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.435 9.109 -1.533 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.386 9.446 -0.444 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.620 8.009 -0.145 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.888 8.246 0.771 1.00 0.00 H new ATOM 675 N ILE A 45 -0.366 4.797 0.332 1.00 0.00 N ATOM 676 CA ILE A 45 -1.669 4.327 0.762 1.00 0.00 C ATOM 677 C ILE A 45 -2.137 5.198 1.929 1.00 0.00 C ATOM 678 O ILE A 45 -1.336 5.953 2.487 1.00 0.00 O ATOM 679 CB ILE A 45 -1.597 2.844 1.140 1.00 0.00 C ATOM 680 CG1 ILE A 45 -0.544 2.141 0.273 1.00 0.00 C ATOM 681 CG2 ILE A 45 -2.984 2.190 0.987 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.590 0.649 0.512 1.00 0.00 C ATOM 0 H ILE A 45 0.393 4.499 0.945 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.394 4.411 -0.047 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.298 2.746 2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.727 2.355 -0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.448 2.525 0.509 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -2.921 1.136 1.258 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.697 2.691 1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.316 2.279 -0.047 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.161 0.158 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.385 0.442 1.562 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.579 0.269 0.253 1.00 0.00 H new ATOM 694 N VAL A 46 -3.408 5.086 2.321 1.00 0.00 N ATOM 695 CA VAL A 46 -3.946 5.754 3.487 1.00 0.00 C ATOM 696 C VAL A 46 -4.927 4.795 4.180 1.00 0.00 C ATOM 697 O VAL A 46 -5.833 4.280 3.521 1.00 0.00 O ATOM 698 CB VAL A 46 -4.455 7.153 3.119 1.00 0.00 C ATOM 699 CG1 VAL A 46 -5.764 7.086 2.385 1.00 0.00 C ATOM 700 CG2 VAL A 46 -4.596 8.056 4.340 1.00 0.00 C ATOM 0 H VAL A 46 -4.095 4.518 1.824 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.189 5.973 4.240 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.702 7.588 2.461 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.096 8.095 2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.637 6.512 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.510 6.602 3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.959 9.035 4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.304 7.613 5.041 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.626 8.166 4.825 1.00 0.00 H new ATOM 710 N TYR A 47 -4.670 4.444 5.448 1.00 0.00 N ATOM 711 CA TYR A 47 -5.397 3.410 6.189 1.00 0.00 C ATOM 712 C TYR A 47 -5.210 3.586 7.700 1.00 0.00 C ATOM 713 O TYR A 47 -4.510 4.506 8.116 1.00 0.00 O ATOM 714 CB TYR A 47 -4.945 2.015 5.734 1.00 0.00 C ATOM 715 CG TYR A 47 -3.477 1.709 5.941 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.037 1.085 7.121 1.00 0.00 C ATOM 717 CD2 TYR A 47 -2.572 1.926 4.888 1.00 0.00 C ATOM 718 CE1 TYR A 47 -1.720 0.604 7.207 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.284 1.375 4.950 1.00 0.00 C ATOM 720 CZ TYR A 47 -0.883 0.649 6.081 1.00 0.00 C ATOM 721 OH TYR A 47 0.215 -0.160 5.993 1.00 0.00 O ATOM 0 H TYR A 47 -3.932 4.884 5.998 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.461 3.513 5.975 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.533 1.269 6.268 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.176 1.904 4.675 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.709 0.976 7.959 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.868 2.516 4.033 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.352 0.200 8.138 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.600 1.510 4.125 1.00 0.00 H new ATOM 0 HH TYR A 47 0.161 -0.860 6.677 1.00 0.00 H new ATOM 731 N GLN A 48 -5.822 2.719 8.518 1.00 0.00 N ATOM 732 CA GLN A 48 -5.640 2.683 9.972 1.00 0.00 C ATOM 733 C GLN A 48 -5.455 1.271 10.541 1.00 0.00 C ATOM 734 O GLN A 48 -6.101 0.339 10.060 1.00 0.00 O ATOM 735 CB GLN A 48 -6.878 3.306 10.627 1.00 0.00 C ATOM 736 CG GLN A 48 -6.684 4.781 10.987 1.00 0.00 C ATOM 737 CD GLN A 48 -6.569 5.025 12.495 1.00 0.00 C ATOM 738 OE1 GLN A 48 -7.204 4.343 13.293 1.00 0.00 O ATOM 739 NE2 GLN A 48 -5.761 6.002 12.894 1.00 0.00 N ATOM 0 H GLN A 48 -6.471 2.009 8.178 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.726 3.235 10.190 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.727 3.211 9.950 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.126 2.747 11.529 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.785 5.153 10.496 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.522 5.357 10.595 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.246 6.551 12.206 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.655 6.202 13.889 1.00 0.00 H new ATOM 748 N PRO A 49 -4.653 1.120 11.617 1.00 0.00 N ATOM 749 CA PRO A 49 -4.589 -0.099 12.409 1.00 0.00 C ATOM 750 C PRO A 49 -5.895 -0.271 13.189 1.00 0.00 C ATOM 751 O PRO A 49 -5.953 -0.046 14.396 1.00 0.00 O ATOM 752 CB PRO A 49 -3.379 0.066 13.336 1.00 0.00 C ATOM 753 CG PRO A 49 -3.313 1.575 13.552 1.00 0.00 C ATOM 754 CD PRO A 49 -3.808 2.145 12.223 1.00 0.00 C ATOM 0 HA PRO A 49 -4.473 -0.994 11.797 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.514 -0.470 14.275 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.466 -0.316 12.879 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -3.943 1.890 14.384 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -2.299 1.905 13.778 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.370 3.066 12.382 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -2.970 2.391 11.571 1.00 0.00 H new ATOM 762 N HIS A 50 -6.954 -0.656 12.481 1.00 0.00 N ATOM 763 CA HIS A 50 -8.241 -1.024 13.049 1.00 0.00 C ATOM 764 C HIS A 50 -8.786 -2.208 12.266 1.00 0.00 C ATOM 765 O HIS A 50 -8.962 -3.292 12.816 1.00 0.00 O ATOM 766 CB HIS A 50 -9.210 0.171 13.024 1.00 0.00 C ATOM 767 CG HIS A 50 -9.336 0.858 14.361 1.00 0.00 C ATOM 768 ND1 HIS A 50 -8.300 1.200 15.199 1.00 0.00 N ATOM 769 CD2 HIS A 50 -10.506 1.125 15.022 1.00 0.00 C ATOM 770 CE1 HIS A 50 -8.838 1.676 16.335 1.00 0.00 C ATOM 771 NE2 HIS A 50 -10.180 1.647 16.277 1.00 0.00 N ATOM 0 H HIS A 50 -6.936 -0.721 11.463 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.124 -1.309 14.095 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -8.868 0.893 12.282 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.194 -0.173 12.705 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.305 1.109 14.995 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.503 0.961 14.641 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -8.269 2.033 17.180 1.00 0.00 H new ATOM 779 N LEU A 51 -9.042 -2.005 10.971 1.00 0.00 N ATOM 780 CA LEU A 51 -9.553 -3.064 10.115 1.00 0.00 C ATOM 781 C LEU A 51 -8.413 -3.914 9.556 1.00 0.00 C ATOM 782 O LEU A 51 -8.664 -5.044 9.148 1.00 0.00 O ATOM 783 CB LEU A 51 -10.411 -2.471 8.996 1.00 0.00 C ATOM 784 CG LEU A 51 -11.752 -1.934 9.517 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.361 -0.983 8.480 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.750 -3.063 9.803 1.00 0.00 C ATOM 0 H LEU A 51 -8.901 -1.113 10.497 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.184 -3.722 10.713 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.863 -1.665 8.509 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.596 -3.233 8.239 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.555 -1.409 10.452 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.313 -0.602 8.850 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.680 -0.150 8.306 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.524 -1.520 7.545 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.685 -2.638 10.169 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -12.940 -3.622 8.886 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.336 -3.733 10.557 1.00 0.00 H new ATOM 798 N ILE A 52 -7.178 -3.390 9.521 1.00 0.00 N ATOM 799 CA ILE A 52 -6.041 -4.093 8.974 1.00 0.00 C ATOM 800 C ILE A 52 -4.924 -4.164 10.007 1.00 0.00 C ATOM 801 O ILE A 52 -4.708 -3.195 10.731 1.00 0.00 O ATOM 802 CB ILE A 52 -5.645 -3.413 7.663 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.643 -4.241 6.868 1.00 0.00 C ATOM 804 CG2 ILE A 52 -5.063 -2.030 7.901 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.231 -5.588 6.480 1.00 0.00 C ATOM 0 H ILE A 52 -6.954 -2.461 9.877 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.281 -5.130 8.740 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.564 -3.322 7.084 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.348 -3.697 5.970 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.740 -4.392 7.460 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.794 -1.579 6.946 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.803 -1.405 8.402 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.174 -2.112 8.527 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.494 -6.157 5.914 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.502 -6.140 7.380 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.119 -5.434 5.867 1.00 0.00 H new ATOM 817 N SER A 53 -4.159 -5.259 10.047 1.00 0.00 N ATOM 818 CA SER A 53 -3.096 -5.438 11.038 1.00 0.00 C ATOM 819 C SER A 53 -1.827 -4.632 10.758 1.00 0.00 C ATOM 820 O SER A 53 -0.734 -5.052 11.125 1.00 0.00 O ATOM 821 CB SER A 53 -2.759 -6.906 11.191 1.00 0.00 C ATOM 822 OG SER A 53 -3.896 -7.652 11.566 1.00 0.00 O ATOM 0 H SER A 53 -4.258 -6.040 9.399 1.00 0.00 H new ATOM 0 HA SER A 53 -3.498 -5.044 11.972 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.361 -7.291 10.252 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.978 -7.027 11.941 1.00 0.00 H new ATOM 0 HG SER A 53 -4.266 -8.102 10.778 1.00 0.00 H new ATOM 828 N VAL A 54 -1.979 -3.490 10.094 1.00 0.00 N ATOM 829 CA VAL A 54 -0.971 -2.511 9.713 1.00 0.00 C ATOM 830 C VAL A 54 -0.054 -3.040 8.607 1.00 0.00 C ATOM 831 O VAL A 54 0.087 -2.418 7.550 1.00 0.00 O ATOM 832 CB VAL A 54 -0.295 -1.899 10.957 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.194 -2.220 11.070 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.445 -0.379 10.903 1.00 0.00 C ATOM 0 H VAL A 54 -2.905 -3.200 9.779 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.447 -1.654 9.236 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.790 -2.337 11.824 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.599 -1.756 11.969 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.330 -3.300 11.127 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.717 -1.834 10.195 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.030 0.065 11.778 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.032 0.002 10.000 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.503 -0.118 10.893 1.00 0.00 H new ATOM 844 N GLU A 55 0.513 -4.212 8.862 1.00 0.00 N ATOM 845 CA GLU A 55 1.429 -4.939 8.023 1.00 0.00 C ATOM 846 C GLU A 55 0.651 -5.731 6.978 1.00 0.00 C ATOM 847 O GLU A 55 1.030 -5.703 5.804 1.00 0.00 O ATOM 848 CB GLU A 55 2.281 -5.851 8.921 1.00 0.00 C ATOM 849 CG GLU A 55 3.785 -5.650 8.693 1.00 0.00 C ATOM 850 CD GLU A 55 4.322 -4.363 9.315 1.00 0.00 C ATOM 851 OE1 GLU A 55 3.797 -3.288 8.956 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.270 -4.483 10.117 1.00 0.00 O ATOM 0 H GLU A 55 0.323 -4.709 9.732 1.00 0.00 H new ATOM 0 HA GLU A 55 2.091 -4.260 7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.044 -5.652 9.966 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.022 -6.892 8.728 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.326 -6.500 9.109 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.985 -5.639 7.622 1.00 0.00 H new ATOM 859 N GLU A 56 -0.434 -6.415 7.392 1.00 0.00 N ATOM 860 CA GLU A 56 -1.228 -7.270 6.507 1.00 0.00 C ATOM 861 C GLU A 56 -1.462 -6.589 5.168 1.00 0.00 C ATOM 862 O GLU A 56 -1.180 -7.148 4.110 1.00 0.00 O ATOM 863 CB GLU A 56 -2.591 -7.544 7.136 1.00 0.00 C ATOM 864 CG GLU A 56 -2.686 -8.864 7.887 1.00 0.00 C ATOM 865 CD GLU A 56 -4.132 -9.052 8.312 1.00 0.00 C ATOM 866 OE1 GLU A 56 -4.580 -8.204 9.116 1.00 0.00 O ATOM 867 OE2 GLU A 56 -4.772 -9.975 7.767 1.00 0.00 O ATOM 0 H GLU A 56 -0.779 -6.386 8.351 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.677 -8.199 6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.830 -6.732 7.823 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.348 -7.531 6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.364 -9.689 7.252 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.030 -8.857 8.757 1.00 0.00 H new ATOM 874 N MET A 57 -1.959 -5.355 5.264 1.00 0.00 N ATOM 875 CA MET A 57 -2.142 -4.415 4.195 1.00 0.00 C ATOM 876 C MET A 57 -1.105 -4.638 3.096 1.00 0.00 C ATOM 877 O MET A 57 -1.473 -4.962 1.969 1.00 0.00 O ATOM 878 CB MET A 57 -2.074 -3.012 4.825 1.00 0.00 C ATOM 879 CG MET A 57 -3.097 -2.032 4.263 1.00 0.00 C ATOM 880 SD MET A 57 -2.567 -0.979 2.899 1.00 0.00 S ATOM 881 CE MET A 57 -2.709 -2.074 1.476 1.00 0.00 C ATOM 0 H MET A 57 -2.261 -4.975 6.161 1.00 0.00 H new ATOM 0 HA MET A 57 -3.106 -4.540 3.702 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.223 -3.100 5.901 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.074 -2.605 4.674 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.965 -2.603 3.932 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.431 -1.388 5.077 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.026 -1.500 0.605 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.742 -2.536 1.274 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.445 -2.850 1.686 1.00 0.00 H new ATOM 891 N LYS A 58 0.177 -4.452 3.433 1.00 0.00 N ATOM 892 CA LYS A 58 1.285 -4.634 2.514 1.00 0.00 C ATOM 893 C LYS A 58 1.611 -6.089 2.245 1.00 0.00 C ATOM 894 O LYS A 58 1.835 -6.473 1.100 1.00 0.00 O ATOM 895 CB LYS A 58 2.519 -3.884 3.022 1.00 0.00 C ATOM 896 CG LYS A 58 3.029 -2.955 1.922 1.00 0.00 C ATOM 897 CD LYS A 58 2.025 -1.854 1.544 1.00 0.00 C ATOM 898 CE LYS A 58 1.751 -0.861 2.672 1.00 0.00 C ATOM 899 NZ LYS A 58 0.641 -1.263 3.557 1.00 0.00 N ATOM 0 H LYS A 58 0.468 -4.167 4.368 1.00 0.00 H new ATOM 0 HA LYS A 58 0.972 -4.215 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.269 -3.309 3.913 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.298 -4.591 3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.960 -2.492 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.261 -3.545 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.403 -1.311 0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.086 -2.318 1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.656 -0.743 3.269 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.525 0.114 2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.522 -0.554 4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.237 -1.332 3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.855 -2.187 3.984 1.00 0.00 H new ATOM 913 N LYS A 59 1.673 -6.901 3.294 1.00 0.00 N ATOM 914 CA LYS A 59 2.068 -8.287 3.140 1.00 0.00 C ATOM 915 C LYS A 59 1.124 -9.036 2.190 1.00 0.00 C ATOM 916 O LYS A 59 1.533 -10.029 1.596 1.00 0.00 O ATOM 917 CB LYS A 59 2.244 -8.941 4.516 1.00 0.00 C ATOM 918 CG LYS A 59 3.673 -8.739 5.051 1.00 0.00 C ATOM 919 CD LYS A 59 4.118 -7.267 5.164 1.00 0.00 C ATOM 920 CE LYS A 59 5.507 -7.153 5.819 1.00 0.00 C ATOM 921 NZ LYS A 59 6.589 -7.437 4.858 1.00 0.00 N ATOM 0 H LYS A 59 1.456 -6.622 4.251 1.00 0.00 H new ATOM 0 HA LYS A 59 3.043 -8.340 2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.527 -8.516 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.027 -10.007 4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.747 -9.203 6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.369 -9.265 4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.143 -6.815 4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.389 -6.708 5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.636 -6.150 6.226 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.572 -7.848 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.493 -7.518 5.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.389 -8.330 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.650 -6.664 4.165 1.00 0.00 H new ATOM 935 N GLN A 60 -0.092 -8.528 1.954 1.00 0.00 N ATOM 936 CA GLN A 60 -0.967 -9.067 0.928 1.00 0.00 C ATOM 937 C GLN A 60 -0.324 -8.900 -0.449 1.00 0.00 C ATOM 938 O GLN A 60 -0.364 -9.811 -1.267 1.00 0.00 O ATOM 939 CB GLN A 60 -2.382 -8.467 1.031 1.00 0.00 C ATOM 940 CG GLN A 60 -2.645 -7.396 -0.029 1.00 0.00 C ATOM 941 CD GLN A 60 -3.998 -6.733 0.121 1.00 0.00 C ATOM 942 OE1 GLN A 60 -4.944 -7.083 -0.584 1.00 0.00 O ATOM 943 NE2 GLN A 60 -4.069 -5.739 1.001 1.00 0.00 N ATOM 0 H GLN A 60 -0.486 -7.740 2.468 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.096 -10.138 1.085 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.119 -9.264 0.928 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.518 -8.033 2.022 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.866 -6.636 0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.576 -7.848 -1.019 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.252 -5.493 1.559 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.941 -5.223 1.118 1.00 0.00 H new ATOM 952 N ILE A 61 0.253 -7.724 -0.712 1.00 0.00 N ATOM 953 CA ILE A 61 0.909 -7.421 -1.975 1.00 0.00 C ATOM 954 C ILE A 61 2.106 -8.355 -2.113 1.00 0.00 C ATOM 955 O ILE A 61 2.263 -9.006 -3.143 1.00 0.00 O ATOM 956 CB ILE A 61 1.307 -5.937 -2.088 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.076 -5.042 -2.332 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.273 -5.705 -3.262 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.329 -4.371 -1.030 1.00 0.00 C ATOM 0 H ILE A 61 0.275 -6.953 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 61 0.215 -7.588 -2.799 1.00 0.00 H new ATOM 0 HB ILE A 61 1.785 -5.679 -1.143 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.305 -4.289 -3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.750 -5.639 -2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.535 -4.648 -3.315 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.177 -6.295 -3.112 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.793 -6.007 -4.193 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.199 -3.738 -1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.575 -5.132 -0.289 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.496 -3.761 -0.663 1.00 0.00 H new ATOM 971 N GLU A 62 2.920 -8.442 -1.058 1.00 0.00 N ATOM 972 CA GLU A 62 4.099 -9.295 -1.041 1.00 0.00 C ATOM 973 C GLU A 62 3.668 -10.722 -1.397 1.00 0.00 C ATOM 974 O GLU A 62 4.238 -11.364 -2.275 1.00 0.00 O ATOM 975 CB GLU A 62 4.769 -9.222 0.338 1.00 0.00 C ATOM 976 CG GLU A 62 5.188 -7.781 0.674 1.00 0.00 C ATOM 977 CD GLU A 62 5.803 -7.648 2.054 1.00 0.00 C ATOM 978 OE1 GLU A 62 6.086 -8.685 2.695 1.00 0.00 O ATOM 979 OE2 GLU A 62 5.949 -6.500 2.533 1.00 0.00 O ATOM 0 H GLU A 62 2.775 -7.920 -0.193 1.00 0.00 H new ATOM 0 HA GLU A 62 4.833 -8.962 -1.775 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.082 -9.591 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.644 -9.872 0.356 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.903 -7.434 -0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.316 -7.130 0.607 1.00 0.00 H new ATOM 986 N ALA A 63 2.599 -11.179 -0.742 1.00 0.00 N ATOM 987 CA ALA A 63 1.991 -12.482 -0.938 1.00 0.00 C ATOM 988 C ALA A 63 1.461 -12.715 -2.360 1.00 0.00 C ATOM 989 O ALA A 63 1.339 -13.872 -2.758 1.00 0.00 O ATOM 990 CB ALA A 63 0.891 -12.670 0.106 1.00 0.00 C ATOM 0 H ALA A 63 2.119 -10.624 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 63 2.770 -13.233 -0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.424 -13.646 -0.029 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.323 -12.609 1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 63 0.140 -11.889 -0.012 1.00 0.00 H new ATOM 996 N MET A 64 1.168 -11.671 -3.151 1.00 0.00 N ATOM 997 CA MET A 64 0.867 -11.869 -4.566 1.00 0.00 C ATOM 998 C MET A 64 2.091 -12.440 -5.289 1.00 0.00 C ATOM 999 O MET A 64 1.944 -13.132 -6.295 1.00 0.00 O ATOM 1000 CB MET A 64 0.426 -10.565 -5.249 1.00 0.00 C ATOM 1001 CG MET A 64 -0.788 -9.895 -4.600 1.00 0.00 C ATOM 1002 SD MET A 64 -2.307 -10.876 -4.507 1.00 0.00 S ATOM 1003 CE MET A 64 -3.282 -9.824 -3.410 1.00 0.00 C ATOM 0 H MET A 64 1.135 -10.701 -2.837 1.00 0.00 H new ATOM 0 HA MET A 64 0.038 -12.575 -4.627 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.261 -9.864 -5.242 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.196 -10.775 -6.293 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.512 -9.599 -3.588 1.00 0.00 H new ATOM 0 HG3 MET A 64 -1.007 -8.981 -5.151 1.00 0.00 H new ATOM 0 HE1 MET A 64 -4.258 -10.279 -3.242 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.764 -9.713 -2.457 1.00 0.00 H new ATOM 0 HE3 MET A 64 -3.413 -8.843 -3.868 1.00 0.00 H new ATOM 1013 N GLY A 65 3.294 -12.132 -4.790 1.00 0.00 N ATOM 1014 CA GLY A 65 4.559 -12.606 -5.328 1.00 0.00 C ATOM 1015 C GLY A 65 5.537 -11.448 -5.510 1.00 0.00 C ATOM 1016 O GLY A 65 6.748 -11.630 -5.389 1.00 0.00 O ATOM 0 H GLY A 65 3.409 -11.528 -3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.989 -13.350 -4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.390 -13.100 -6.285 1.00 0.00 H new ATOM 1020 N PHE A 66 5.027 -10.258 -5.833 1.00 0.00 N ATOM 1021 CA PHE A 66 5.868 -9.113 -6.148 1.00 0.00 C ATOM 1022 C PHE A 66 6.495 -8.577 -4.861 1.00 0.00 C ATOM 1023 O PHE A 66 5.756 -8.279 -3.927 1.00 0.00 O ATOM 1024 CB PHE A 66 5.040 -8.022 -6.836 1.00 0.00 C ATOM 1025 CG PHE A 66 4.267 -8.511 -8.047 1.00 0.00 C ATOM 1026 CD1 PHE A 66 4.929 -9.250 -9.045 1.00 0.00 C ATOM 1027 CD2 PHE A 66 2.872 -8.336 -8.119 1.00 0.00 C ATOM 1028 CE1 PHE A 66 4.191 -9.893 -10.051 1.00 0.00 C ATOM 1029 CE2 PHE A 66 2.144 -8.909 -9.177 1.00 0.00 C ATOM 1030 CZ PHE A 66 2.799 -9.716 -10.124 1.00 0.00 C ATOM 0 H PHE A 66 4.026 -10.066 -5.882 1.00 0.00 H new ATOM 0 HA PHE A 66 6.660 -9.421 -6.830 1.00 0.00 H new ATOM 0 HB2 PHE A 66 4.339 -7.602 -6.115 1.00 0.00 H new ATOM 0 HB3 PHE A 66 5.704 -7.214 -7.143 1.00 0.00 H new ATOM 0 HD1 PHE A 66 6.007 -9.323 -9.037 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.360 -7.761 -7.361 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.693 -10.524 -10.769 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.082 -8.729 -9.262 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.233 -10.199 -10.907 1.00 0.00 H new ATOM 1040 N PRO A 67 7.827 -8.432 -4.783 1.00 0.00 N ATOM 1041 CA PRO A 67 8.477 -7.957 -3.577 1.00 0.00 C ATOM 1042 C PRO A 67 8.067 -6.512 -3.307 1.00 0.00 C ATOM 1043 O PRO A 67 8.398 -5.609 -4.070 1.00 0.00 O ATOM 1044 CB PRO A 67 9.980 -8.114 -3.833 1.00 0.00 C ATOM 1045 CG PRO A 67 10.095 -8.022 -5.356 1.00 0.00 C ATOM 1046 CD PRO A 67 8.796 -8.665 -5.842 1.00 0.00 C ATOM 0 HA PRO A 67 8.191 -8.517 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 67 10.555 -7.331 -3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.353 -9.067 -3.459 1.00 0.00 H new ATOM 0 HG2 PRO A 67 10.183 -6.989 -5.692 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.971 -8.554 -5.727 1.00 0.00 H new ATOM 0 HD2 PRO A 67 8.466 -8.221 -6.781 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.930 -9.731 -6.024 1.00 0.00 H new ATOM 1054 N ALA A 68 7.337 -6.292 -2.217 1.00 0.00 N ATOM 1055 CA ALA A 68 6.930 -4.976 -1.767 1.00 0.00 C ATOM 1056 C ALA A 68 7.450 -4.764 -0.349 1.00 0.00 C ATOM 1057 O ALA A 68 8.058 -5.664 0.229 1.00 0.00 O ATOM 1058 CB ALA A 68 5.410 -4.883 -1.872 1.00 0.00 C ATOM 0 H ALA A 68 7.008 -7.045 -1.613 1.00 0.00 H new ATOM 0 HA ALA A 68 7.349 -4.182 -2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.082 -3.899 -1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.107 -5.034 -2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.954 -5.650 -1.245 1.00 0.00 H new ATOM 1064 N PHE A 69 7.263 -3.557 0.188 1.00 0.00 N ATOM 1065 CA PHE A 69 7.812 -3.193 1.487 1.00 0.00 C ATOM 1066 C PHE A 69 7.038 -2.046 2.128 1.00 0.00 C ATOM 1067 O PHE A 69 6.881 -0.992 1.514 1.00 0.00 O ATOM 1068 CB PHE A 69 9.301 -2.829 1.347 1.00 0.00 C ATOM 1069 CG PHE A 69 10.216 -3.607 2.272 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.207 -3.349 3.655 1.00 0.00 C ATOM 1071 CD2 PHE A 69 11.070 -4.595 1.749 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.064 -4.066 4.509 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.943 -5.293 2.600 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.941 -5.028 3.980 1.00 0.00 C ATOM 0 H PHE A 69 6.731 -2.813 -0.264 1.00 0.00 H new ATOM 0 HA PHE A 69 7.715 -4.057 2.145 1.00 0.00 H new ATOM 0 HB2 PHE A 69 9.611 -3.002 0.316 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.424 -1.764 1.543 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.542 -2.601 4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.054 -4.817 0.692 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.048 -3.877 5.572 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.616 -6.034 2.193 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.613 -5.564 4.634 1.00 0.00 H new ATOM 1084 N VAL A 70 6.601 -2.242 3.374 1.00 0.00 N ATOM 1085 CA VAL A 70 5.991 -1.220 4.217 1.00 0.00 C ATOM 1086 C VAL A 70 7.087 -0.435 4.947 1.00 0.00 C ATOM 1087 O VAL A 70 8.049 -1.027 5.427 1.00 0.00 O ATOM 1088 CB VAL A 70 4.934 -1.810 5.169 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.350 -3.182 5.667 1.00 0.00 C ATOM 1090 CG2 VAL A 70 4.594 -0.900 6.357 1.00 0.00 C ATOM 0 H VAL A 70 6.666 -3.149 3.836 1.00 0.00 H new ATOM 0 HA VAL A 70 5.444 -0.520 3.585 1.00 0.00 H new ATOM 0 HB VAL A 70 4.025 -1.899 4.574 1.00 0.00 H new ATOM 0 HG11 VAL A 70 4.584 -3.573 6.337 1.00 0.00 H new ATOM 0 HG12 VAL A 70 5.469 -3.856 4.819 1.00 0.00 H new ATOM 0 HG13 VAL A 70 6.296 -3.103 6.203 1.00 0.00 H new ATOM 0 HG21 VAL A 70 3.843 -1.383 6.982 1.00 0.00 H new ATOM 0 HG22 VAL A 70 5.493 -0.718 6.945 1.00 0.00 H new ATOM 0 HG23 VAL A 70 4.204 0.049 5.989 1.00 0.00 H new