USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 9 SER OG : rot -48:sc= -0.139 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0602 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0047 X(o=-0.0047,f=-0.01) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.48 USER MOD Single : A 31 TYR OH : rot 0:sc= -4.56! USER MOD Single : A 33 ASN : amide:sc= -5.63! C(o=-5.6!,f=-9.9!) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0824) USER MOD Single : A 36 ASN : amide:sc= -0.322 K(o=-0.32,f=-3.2!) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.554 F(o=-1.2,f=-0.55) USER MOD Single : A 44 SER OG : rot -140:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.287 K(o=-0.29,f=-2.4!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -151:sc= -3.36! USER MOD Single : A 51 SER OG : rot 180:sc= -0.0299 USER MOD Single : A 52 HIS :FLIP+bothHN:sc= -6.14! C(o=-7.3!,f=-6.1!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.256 3.313 -1.721 1.00 0.00 N ATOM 66 CA VAL A 6 -4.924 3.377 -0.308 1.00 0.00 C ATOM 67 C VAL A 6 -4.530 4.810 0.055 1.00 0.00 C ATOM 68 O VAL A 6 -3.542 5.335 -0.457 1.00 0.00 O ATOM 69 CB VAL A 6 -3.834 2.356 0.021 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.260 0.946 -0.393 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.506 2.742 -0.635 1.00 0.00 C ATOM 0 HA VAL A 6 -5.790 3.114 0.299 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.688 2.358 1.101 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.467 0.240 -0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.170 0.670 0.140 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.447 0.923 -1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.748 2.000 -0.385 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.633 2.782 -1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.191 3.720 -0.270 1.00 0.00 H new ATOM 81 N ASP A 7 -5.323 5.404 0.936 1.00 0.00 N ATOM 82 CA ASP A 7 -5.069 6.766 1.372 1.00 0.00 C ATOM 83 C ASP A 7 -3.918 6.767 2.380 1.00 0.00 C ATOM 84 O ASP A 7 -3.979 6.082 3.400 1.00 0.00 O ATOM 85 CB ASP A 7 -6.300 7.362 2.059 1.00 0.00 C ATOM 86 CG ASP A 7 -6.133 8.801 2.549 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.540 9.051 3.610 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.647 9.702 1.782 1.00 0.00 O ATOM 0 H ASP A 7 -6.141 4.966 1.359 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.822 7.362 0.493 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.139 7.326 1.364 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.563 6.733 2.909 1.00 0.00 H new ATOM 93 N CYS A 8 -2.895 7.545 2.059 1.00 0.00 N ATOM 94 CA CYS A 8 -1.730 7.644 2.924 1.00 0.00 C ATOM 95 C CYS A 8 -1.729 9.032 3.569 1.00 0.00 C ATOM 96 O CYS A 8 -0.687 9.514 4.011 1.00 0.00 O ATOM 97 CB CYS A 8 -0.434 7.369 2.161 1.00 0.00 C ATOM 98 SG CYS A 8 0.752 6.281 3.031 1.00 0.00 S ATOM 0 H CYS A 8 -2.848 8.113 1.213 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.785 6.882 3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.683 6.917 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.055 8.320 1.949 1.00 0.00 H new ATOM 102 N SER A 9 -2.908 9.636 3.600 1.00 0.00 N ATOM 103 CA SER A 9 -3.056 10.958 4.184 1.00 0.00 C ATOM 104 C SER A 9 -3.197 10.847 5.703 1.00 0.00 C ATOM 105 O SER A 9 -2.951 11.812 6.426 1.00 0.00 O ATOM 106 CB SER A 9 -4.261 11.690 3.591 1.00 0.00 C ATOM 107 OG SER A 9 -5.470 11.369 4.273 1.00 0.00 O ATOM 0 H SER A 9 -3.769 9.234 3.230 1.00 0.00 H new ATOM 0 HA SER A 9 -2.162 11.537 3.950 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.092 12.766 3.640 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.360 11.431 2.537 1.00 0.00 H new ATOM 0 HG SER A 9 -5.541 10.397 4.372 1.00 0.00 H new ATOM 112 N GLU A 10 -3.594 9.663 6.144 1.00 0.00 N ATOM 113 CA GLU A 10 -3.772 9.413 7.564 1.00 0.00 C ATOM 114 C GLU A 10 -3.095 8.099 7.961 1.00 0.00 C ATOM 115 O GLU A 10 -3.687 7.278 8.659 1.00 0.00 O ATOM 116 CB GLU A 10 -5.256 9.399 7.938 1.00 0.00 C ATOM 117 CG GLU A 10 -5.980 10.612 7.350 1.00 0.00 C ATOM 118 CD GLU A 10 -6.013 11.769 8.352 1.00 0.00 C ATOM 119 OE1 GLU A 10 -7.095 12.293 8.658 1.00 0.00 O ATOM 120 OE2 GLU A 10 -4.863 12.119 8.819 1.00 0.00 O ATOM 0 H GLU A 10 -3.798 8.865 5.542 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.300 10.225 8.117 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.718 8.482 7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.362 9.398 9.023 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.479 10.932 6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.998 10.335 7.075 1.00 0.00 H new ATOM 126 N TYR A 11 -1.864 7.942 7.498 1.00 0.00 N ATOM 127 CA TYR A 11 -1.099 6.742 7.796 1.00 0.00 C ATOM 128 C TYR A 11 0.397 6.980 7.587 1.00 0.00 C ATOM 129 O TYR A 11 0.910 6.801 6.482 1.00 0.00 O ATOM 130 CB TYR A 11 -1.579 5.681 6.805 1.00 0.00 C ATOM 131 CG TYR A 11 -2.758 4.846 7.309 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.663 4.174 8.512 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.916 4.765 6.562 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.773 3.388 8.987 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.025 3.979 7.037 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.899 3.329 8.226 1.00 0.00 C ATOM 137 OH TYR A 11 -5.947 2.588 8.674 1.00 0.00 O ATOM 0 H TYR A 11 -1.377 8.625 6.919 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.244 6.441 8.834 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.866 6.171 5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.749 5.015 6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.757 4.238 9.096 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.990 5.291 5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.713 2.858 9.926 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.937 3.907 6.462 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.683 2.639 8.029 1.00 0.00 H new ATOM 146 N PRO A 12 1.075 7.389 8.693 1.00 0.00 N ATOM 147 CA PRO A 12 2.503 7.652 8.641 1.00 0.00 C ATOM 148 C PRO A 12 3.300 6.347 8.593 1.00 0.00 C ATOM 149 O PRO A 12 2.772 5.282 8.908 1.00 0.00 O ATOM 150 CB PRO A 12 2.795 8.482 9.881 1.00 0.00 C ATOM 151 CG PRO A 12 1.619 8.260 10.817 1.00 0.00 C ATOM 152 CD PRO A 12 0.501 7.610 10.017 1.00 0.00 C ATOM 0 HA PRO A 12 2.800 8.189 7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.730 8.171 10.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.900 9.537 9.629 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.911 7.623 11.652 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.284 9.207 11.240 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.182 6.672 10.472 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.376 8.255 9.966 1.00 0.00 H new ATOM 157 N LYS A 13 4.558 6.473 8.197 1.00 0.00 N ATOM 158 CA LYS A 13 5.433 5.317 8.103 1.00 0.00 C ATOM 159 C LYS A 13 5.789 4.839 9.512 1.00 0.00 C ATOM 160 O LYS A 13 6.235 3.707 9.693 1.00 0.00 O ATOM 161 CB LYS A 13 6.651 5.636 7.236 1.00 0.00 C ATOM 162 CG LYS A 13 7.508 4.388 7.014 1.00 0.00 C ATOM 163 CD LYS A 13 8.997 4.713 7.148 1.00 0.00 C ATOM 164 CE LYS A 13 9.826 3.918 6.139 1.00 0.00 C ATOM 165 NZ LYS A 13 11.250 4.313 6.211 1.00 0.00 N ATOM 0 H LYS A 13 4.992 7.359 7.937 1.00 0.00 H new ATOM 0 HA LYS A 13 4.924 4.492 7.604 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.324 6.033 6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.249 6.412 7.714 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.233 3.621 7.738 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.310 3.978 6.024 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.155 5.780 6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.333 4.485 8.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.728 2.851 6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.446 4.089 5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.798 3.763 5.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.340 5.327 5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.614 4.127 7.167 1.00 0.00 H new ATOM 175 N ASP A 14 5.581 5.725 10.474 1.00 0.00 N ATOM 176 CA ASP A 14 5.875 5.407 11.862 1.00 0.00 C ATOM 177 C ASP A 14 4.648 4.754 12.502 1.00 0.00 C ATOM 178 O ASP A 14 4.610 4.554 13.714 1.00 0.00 O ATOM 179 CB ASP A 14 6.208 6.671 12.658 1.00 0.00 C ATOM 180 CG ASP A 14 4.996 7.427 13.206 1.00 0.00 C ATOM 181 OD1 ASP A 14 4.301 8.142 12.468 1.00 0.00 O ATOM 182 OD2 ASP A 14 4.772 7.258 14.465 1.00 0.00 O ATOM 0 H ASP A 14 5.212 6.664 10.321 1.00 0.00 H new ATOM 0 HA ASP A 14 6.732 4.734 11.880 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.854 6.397 13.492 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.779 7.345 12.019 1.00 0.00 H new ATOM 187 N ALA A 15 3.677 4.439 11.657 1.00 0.00 N ATOM 188 CA ALA A 15 2.453 3.812 12.126 1.00 0.00 C ATOM 189 C ALA A 15 2.202 2.532 11.327 1.00 0.00 C ATOM 190 O ALA A 15 1.375 2.516 10.417 1.00 0.00 O ATOM 191 CB ALA A 15 1.295 4.806 12.012 1.00 0.00 C ATOM 0 H ALA A 15 3.713 4.606 10.651 1.00 0.00 H new ATOM 0 HA ALA A 15 2.543 3.533 13.176 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.376 4.336 12.364 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.509 5.685 12.620 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.174 5.106 10.971 1.00 0.00 H new ATOM 197 N CYS A 16 2.932 1.490 11.696 1.00 0.00 N ATOM 198 CA CYS A 16 2.800 0.208 11.025 1.00 0.00 C ATOM 199 C CYS A 16 3.460 -0.862 11.898 1.00 0.00 C ATOM 200 O CYS A 16 4.680 -1.017 11.879 1.00 0.00 O ATOM 201 CB CYS A 16 3.397 0.242 9.616 1.00 0.00 C ATOM 202 SG CYS A 16 2.204 0.645 8.288 1.00 0.00 S ATOM 0 H CYS A 16 3.617 1.507 12.451 1.00 0.00 H new ATOM 0 HA CYS A 16 1.744 -0.030 10.896 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.203 0.975 9.596 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.843 -0.729 9.402 1.00 0.00 H new ATOM 206 N THR A 17 2.624 -1.572 12.641 1.00 0.00 N ATOM 207 CA THR A 17 3.111 -2.622 13.519 1.00 0.00 C ATOM 208 C THR A 17 2.296 -3.902 13.321 1.00 0.00 C ATOM 209 O THR A 17 2.089 -4.342 12.192 1.00 0.00 O ATOM 210 CB THR A 17 3.074 -2.094 14.954 1.00 0.00 C ATOM 211 OG1 THR A 17 3.577 -0.765 14.849 1.00 0.00 O ATOM 212 CG2 THR A 17 4.079 -2.801 15.865 1.00 0.00 C ATOM 0 H THR A 17 1.613 -1.441 12.653 1.00 0.00 H new ATOM 0 HA THR A 17 4.141 -2.889 13.283 1.00 0.00 H new ATOM 0 HB THR A 17 2.069 -2.216 15.359 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.586 -0.348 15.736 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.011 -2.388 16.871 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.856 -3.867 15.895 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.087 -2.652 15.479 1.00 0.00 H new ATOM 220 N LEU A 18 1.857 -4.465 14.438 1.00 0.00 N ATOM 221 CA LEU A 18 1.071 -5.686 14.402 1.00 0.00 C ATOM 222 C LEU A 18 0.089 -5.620 13.230 1.00 0.00 C ATOM 223 O LEU A 18 -0.272 -6.649 12.659 1.00 0.00 O ATOM 224 CB LEU A 18 0.398 -5.929 15.755 1.00 0.00 C ATOM 225 CG LEU A 18 1.104 -6.917 16.686 1.00 0.00 C ATOM 226 CD1 LEU A 18 0.798 -6.602 18.152 1.00 0.00 C ATOM 227 CD2 LEU A 18 0.751 -8.360 16.323 1.00 0.00 C ATOM 0 H LEU A 18 2.031 -4.097 15.373 1.00 0.00 H new ATOM 0 HA LEU A 18 1.714 -6.549 14.232 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.309 -4.973 16.271 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.615 -6.289 15.575 1.00 0.00 H new ATOM 0 HG LEU A 18 2.180 -6.806 16.551 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.312 -7.319 18.793 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.141 -5.594 18.387 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.277 -6.668 18.322 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.266 -9.042 17.000 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.326 -8.505 16.412 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.061 -8.564 15.298 1.00 0.00 H new ATOM 238 N GLU A 19 -0.315 -4.400 12.906 1.00 0.00 N ATOM 239 CA GLU A 19 -1.249 -4.188 11.812 1.00 0.00 C ATOM 240 C GLU A 19 -0.609 -4.594 10.483 1.00 0.00 C ATOM 241 O GLU A 19 0.137 -3.819 9.886 1.00 0.00 O ATOM 242 CB GLU A 19 -1.722 -2.733 11.772 1.00 0.00 C ATOM 243 CG GLU A 19 -3.026 -2.560 12.553 1.00 0.00 C ATOM 244 CD GLU A 19 -2.758 -1.985 13.945 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.715 -2.280 14.547 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.679 -1.205 14.400 1.00 0.00 O ATOM 0 H GLU A 19 -0.013 -3.549 13.381 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.124 -4.816 11.978 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.953 -2.085 12.193 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.869 -2.423 10.738 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.697 -1.899 12.005 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.530 -3.522 12.644 1.00 0.00 H new ATOM 252 N TYR A 20 -0.925 -5.808 10.057 1.00 0.00 N ATOM 253 CA TYR A 20 -0.391 -6.326 8.809 1.00 0.00 C ATOM 254 C TYR A 20 -1.485 -6.427 7.744 1.00 0.00 C ATOM 255 O TYR A 20 -2.555 -6.978 7.999 1.00 0.00 O ATOM 256 CB TYR A 20 0.128 -7.731 9.124 1.00 0.00 C ATOM 257 CG TYR A 20 1.286 -8.181 8.231 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.064 -8.447 6.895 1.00 0.00 C ATOM 259 CD2 TYR A 20 2.553 -8.321 8.761 1.00 0.00 C ATOM 260 CE1 TYR A 20 2.154 -8.871 6.055 1.00 0.00 C ATOM 261 CE2 TYR A 20 3.642 -8.744 7.921 1.00 0.00 C ATOM 262 CZ TYR A 20 3.389 -8.999 6.609 1.00 0.00 C ATOM 263 OH TYR A 20 4.419 -9.399 5.815 1.00 0.00 O ATOM 0 H TYR A 20 -1.544 -6.448 10.554 1.00 0.00 H new ATOM 0 HA TYR A 20 0.388 -5.669 8.423 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.451 -7.763 10.164 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.692 -8.441 9.023 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.073 -8.337 6.480 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.727 -8.113 9.806 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.994 -9.083 5.008 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.638 -8.857 8.323 1.00 0.00 H new ATOM 0 HH TYR A 20 5.242 -9.445 6.345 1.00 0.00 H new ATOM 272 N ARG A 21 -1.179 -5.884 6.575 1.00 0.00 N ATOM 273 CA ARG A 21 -2.123 -5.905 5.470 1.00 0.00 C ATOM 274 C ARG A 21 -1.379 -6.039 4.140 1.00 0.00 C ATOM 275 O ARG A 21 -0.730 -5.096 3.689 1.00 0.00 O ATOM 276 CB ARG A 21 -2.971 -4.632 5.447 1.00 0.00 C ATOM 277 CG ARG A 21 -3.932 -4.593 6.637 1.00 0.00 C ATOM 278 CD ARG A 21 -3.246 -4.012 7.876 1.00 0.00 C ATOM 279 NE ARG A 21 -3.729 -2.635 8.124 1.00 0.00 N ATOM 280 CZ ARG A 21 -4.870 -2.343 8.762 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.654 -3.330 9.220 1.00 0.00 N ATOM 282 NH2 ARG A 21 -5.229 -1.065 8.942 1.00 0.00 N ATOM 0 H ARG A 21 -0.291 -5.427 6.369 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.780 -6.763 5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.321 -3.757 5.471 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.536 -4.584 4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.805 -3.991 6.384 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.290 -5.600 6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.451 -4.640 8.743 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.165 -4.007 7.735 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.157 -1.860 7.788 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.381 -4.303 9.083 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.523 -3.107 9.706 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.633 -0.314 8.593 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.098 -0.843 9.428 1.00 0.00 H new ATOM 293 N PRO A 22 -1.503 -7.249 3.531 1.00 0.00 N ATOM 294 CA PRO A 22 -0.850 -7.518 2.261 1.00 0.00 C ATOM 295 C PRO A 22 -1.584 -6.826 1.111 1.00 0.00 C ATOM 296 O PRO A 22 -2.811 -6.866 1.039 1.00 0.00 O ATOM 297 CB PRO A 22 -0.843 -9.033 2.136 1.00 0.00 C ATOM 298 CG PRO A 22 -1.898 -9.536 3.107 1.00 0.00 C ATOM 299 CD PRO A 22 -2.264 -8.389 4.035 1.00 0.00 C ATOM 0 HA PRO A 22 0.165 -7.124 2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.072 -9.342 1.116 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.138 -9.440 2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.778 -9.885 2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.518 -10.383 3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.335 -8.190 4.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.001 -8.616 5.068 1.00 0.00 H new ATOM 304 N LEU A 23 -0.801 -6.208 0.238 1.00 0.00 N ATOM 305 CA LEU A 23 -1.360 -5.509 -0.905 1.00 0.00 C ATOM 306 C LEU A 23 -0.515 -5.808 -2.145 1.00 0.00 C ATOM 307 O LEU A 23 0.642 -6.208 -2.030 1.00 0.00 O ATOM 308 CB LEU A 23 -1.502 -4.015 -0.604 1.00 0.00 C ATOM 309 CG LEU A 23 -1.971 -3.658 0.808 1.00 0.00 C ATOM 310 CD1 LEU A 23 -0.824 -3.076 1.637 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.179 -2.719 0.763 1.00 0.00 C ATOM 0 H LEU A 23 0.217 -6.177 0.300 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.369 -5.866 -1.112 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.538 -3.536 -0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.204 -3.586 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.293 -4.574 1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.185 -2.831 2.636 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.020 -3.809 1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.449 -2.173 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.493 -2.481 1.779 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.907 -1.801 0.242 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.999 -3.206 0.235 1.00 0.00 H new ATOM 322 N CYS A 24 -1.126 -5.602 -3.302 1.00 0.00 N ATOM 323 CA CYS A 24 -0.445 -5.846 -4.562 1.00 0.00 C ATOM 324 C CYS A 24 -0.504 -4.564 -5.396 1.00 0.00 C ATOM 325 O CYS A 24 -1.586 -4.060 -5.689 1.00 0.00 O ATOM 326 CB CYS A 24 -1.042 -7.039 -5.308 1.00 0.00 C ATOM 327 SG CYS A 24 -0.651 -7.103 -7.095 1.00 0.00 S ATOM 0 H CYS A 24 -2.086 -5.269 -3.394 1.00 0.00 H new ATOM 0 HA CYS A 24 0.596 -6.107 -4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.686 -7.957 -4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.125 -7.019 -5.188 1.00 0.00 H new ATOM 331 N GLY A 25 0.675 -4.073 -5.752 1.00 0.00 N ATOM 332 CA GLY A 25 0.770 -2.859 -6.546 1.00 0.00 C ATOM 333 C GLY A 25 0.698 -3.176 -8.041 1.00 0.00 C ATOM 334 O GLY A 25 0.940 -4.310 -8.452 1.00 0.00 O ATOM 0 H GLY A 25 1.571 -4.493 -5.506 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.038 -2.179 -6.275 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.706 -2.347 -6.324 1.00 0.00 H new ATOM 338 N SER A 26 0.368 -2.152 -8.814 1.00 0.00 N ATOM 339 CA SER A 26 0.260 -2.306 -10.256 1.00 0.00 C ATOM 340 C SER A 26 1.590 -2.802 -10.828 1.00 0.00 C ATOM 341 O SER A 26 1.621 -3.412 -11.896 1.00 0.00 O ATOM 342 CB SER A 26 -0.146 -0.991 -10.922 1.00 0.00 C ATOM 343 OG SER A 26 0.427 -0.849 -12.219 1.00 0.00 O ATOM 0 H SER A 26 0.172 -1.212 -8.470 1.00 0.00 H new ATOM 0 HA SER A 26 -0.517 -3.042 -10.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.232 -0.944 -10.999 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.166 -0.156 -10.295 1.00 0.00 H new ATOM 0 HG SER A 26 0.142 0.003 -12.611 1.00 0.00 H new ATOM 348 N ASP A 27 2.656 -2.521 -10.093 1.00 0.00 N ATOM 349 CA ASP A 27 3.985 -2.930 -10.514 1.00 0.00 C ATOM 350 C ASP A 27 4.216 -4.389 -10.114 1.00 0.00 C ATOM 351 O ASP A 27 5.251 -4.970 -10.437 1.00 0.00 O ATOM 352 CB ASP A 27 5.063 -2.080 -9.840 1.00 0.00 C ATOM 353 CG ASP A 27 4.963 -1.999 -8.316 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.870 -1.833 -7.755 1.00 0.00 O ATOM 355 OD2 ASP A 27 6.086 -2.113 -7.689 1.00 0.00 O ATOM 0 H ASP A 27 2.626 -2.015 -9.208 1.00 0.00 H new ATOM 0 HA ASP A 27 4.049 -2.804 -11.595 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.041 -2.484 -10.104 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.015 -1.070 -10.246 1.00 0.00 H new ATOM 360 N ASN A 28 3.233 -4.941 -9.417 1.00 0.00 N ATOM 361 CA ASN A 28 3.315 -6.320 -8.969 1.00 0.00 C ATOM 362 C ASN A 28 4.149 -6.387 -7.688 1.00 0.00 C ATOM 363 O ASN A 28 4.810 -7.390 -7.425 1.00 0.00 O ATOM 364 CB ASN A 28 3.992 -7.201 -10.020 1.00 0.00 C ATOM 365 CG ASN A 28 3.512 -8.650 -9.915 1.00 0.00 C ATOM 366 OD1 ASN A 28 4.101 -9.479 -9.242 1.00 0.00 O ATOM 367 ND2 ASN A 28 2.410 -8.906 -10.615 1.00 0.00 N ATOM 0 H ASN A 28 2.375 -4.457 -9.152 1.00 0.00 H new ATOM 0 HA ASN A 28 2.300 -6.679 -8.796 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.777 -6.815 -11.016 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.073 -7.162 -9.890 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.008 -9.844 -10.609 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.967 -8.165 -11.158 1.00 0.00 H new ATOM 373 N LYS A 29 4.090 -5.306 -6.924 1.00 0.00 N ATOM 374 CA LYS A 29 4.832 -5.229 -5.677 1.00 0.00 C ATOM 375 C LYS A 29 3.964 -5.768 -4.538 1.00 0.00 C ATOM 376 O LYS A 29 2.738 -5.694 -4.600 1.00 0.00 O ATOM 377 CB LYS A 29 5.339 -3.805 -5.442 1.00 0.00 C ATOM 378 CG LYS A 29 6.863 -3.738 -5.569 1.00 0.00 C ATOM 379 CD LYS A 29 7.417 -2.497 -4.867 1.00 0.00 C ATOM 380 CE LYS A 29 8.298 -2.887 -3.679 1.00 0.00 C ATOM 381 NZ LYS A 29 9.543 -2.087 -3.671 1.00 0.00 N ATOM 0 H LYS A 29 3.540 -4.476 -7.145 1.00 0.00 H new ATOM 0 HA LYS A 29 5.722 -5.856 -5.725 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.880 -3.128 -6.163 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.038 -3.467 -4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.307 -4.634 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.143 -3.720 -6.622 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.996 -1.903 -5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.593 -1.871 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.753 -2.731 -2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.541 -3.948 -3.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.129 -2.365 -2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.070 -2.256 -4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.306 -1.077 -3.598 1.00 0.00 H new ATOM 391 N THR A 30 4.634 -6.299 -3.527 1.00 0.00 N ATOM 392 CA THR A 30 3.939 -6.851 -2.376 1.00 0.00 C ATOM 393 C THR A 30 4.207 -6.000 -1.133 1.00 0.00 C ATOM 394 O THR A 30 5.343 -5.916 -0.667 1.00 0.00 O ATOM 395 CB THR A 30 4.369 -8.311 -2.218 1.00 0.00 C ATOM 396 OG1 THR A 30 3.573 -9.012 -3.169 1.00 0.00 O ATOM 397 CG2 THR A 30 3.950 -8.902 -0.871 1.00 0.00 C ATOM 0 H THR A 30 5.651 -6.359 -3.480 1.00 0.00 H new ATOM 0 HA THR A 30 2.859 -6.830 -2.519 1.00 0.00 H new ATOM 0 HB THR A 30 5.451 -8.385 -2.325 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.789 -9.967 -3.135 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.279 -9.939 -0.811 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.407 -8.329 -0.064 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.865 -8.860 -0.777 1.00 0.00 H new ATOM 405 N TYR A 31 3.143 -5.391 -0.630 1.00 0.00 N ATOM 406 CA TYR A 31 3.250 -4.551 0.550 1.00 0.00 C ATOM 407 C TYR A 31 2.543 -5.192 1.746 1.00 0.00 C ATOM 408 O TYR A 31 1.352 -5.495 1.677 1.00 0.00 O ATOM 409 CB TYR A 31 2.544 -3.240 0.198 1.00 0.00 C ATOM 410 CG TYR A 31 2.884 -2.703 -1.194 1.00 0.00 C ATOM 411 CD1 TYR A 31 4.116 -2.127 -1.429 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.959 -2.797 -2.214 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.436 -1.624 -2.740 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.279 -2.292 -3.524 1.00 0.00 C ATOM 415 CZ TYR A 31 3.502 -1.731 -3.723 1.00 0.00 C ATOM 416 OH TYR A 31 3.804 -1.254 -4.961 1.00 0.00 O ATOM 0 H TYR A 31 2.203 -5.463 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 31 4.295 -4.404 0.823 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.467 -3.391 0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.807 -2.487 0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.839 -2.054 -0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.996 -3.249 -2.030 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.397 -1.172 -2.938 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.564 -2.357 -4.331 1.00 0.00 H new ATOM 0 HH TYR A 31 4.710 -0.880 -4.955 1.00 0.00 H new ATOM 425 N GLY A 32 3.305 -5.379 2.812 1.00 0.00 N ATOM 426 CA GLY A 32 2.766 -5.978 4.022 1.00 0.00 C ATOM 427 C GLY A 32 1.984 -4.950 4.842 1.00 0.00 C ATOM 428 O GLY A 32 1.432 -5.278 5.892 1.00 0.00 O ATOM 0 H GLY A 32 4.292 -5.127 2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.114 -6.811 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.579 -6.386 4.623 1.00 0.00 H new ATOM 432 N ASN A 33 1.962 -3.728 4.333 1.00 0.00 N ATOM 433 CA ASN A 33 1.258 -2.650 5.005 1.00 0.00 C ATOM 434 C ASN A 33 1.055 -1.491 4.027 1.00 0.00 C ATOM 435 O ASN A 33 1.791 -1.361 3.050 1.00 0.00 O ATOM 436 CB ASN A 33 2.061 -2.126 6.198 1.00 0.00 C ATOM 437 CG ASN A 33 1.953 -3.078 7.392 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.930 -3.699 7.633 1.00 0.00 O ATOM 439 ND2 ASN A 33 3.061 -3.157 8.123 1.00 0.00 N ATOM 0 H ASN A 33 2.421 -3.460 3.462 1.00 0.00 H new ATOM 0 HA ASN A 33 0.303 -3.040 5.356 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.107 -2.010 5.914 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.696 -1.139 6.481 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.090 -3.765 8.942 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.882 -2.610 7.865 1.00 0.00 H new ATOM 445 N LYS A 34 0.053 -0.676 4.324 1.00 0.00 N ATOM 446 CA LYS A 34 -0.256 0.468 3.483 1.00 0.00 C ATOM 447 C LYS A 34 0.919 1.447 3.509 1.00 0.00 C ATOM 448 O LYS A 34 1.226 2.081 2.502 1.00 0.00 O ATOM 449 CB LYS A 34 -1.588 1.094 3.899 1.00 0.00 C ATOM 450 CG LYS A 34 -2.768 0.247 3.418 1.00 0.00 C ATOM 451 CD LYS A 34 -2.919 -1.015 4.269 1.00 0.00 C ATOM 452 CE LYS A 34 -4.265 -1.694 4.006 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.359 -0.952 4.672 1.00 0.00 N ATOM 0 H LYS A 34 -0.555 -0.785 5.135 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.387 0.155 2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.625 1.191 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.666 2.100 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.685 0.834 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.620 -0.029 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.108 -1.708 4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.837 -0.758 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.451 -1.742 2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.239 -2.721 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.226 -1.526 4.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.093 -0.751 5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.528 -0.057 4.169 1.00 0.00 H new ATOM 463 N CYS A 35 1.544 1.540 4.674 1.00 0.00 N ATOM 464 CA CYS A 35 2.679 2.431 4.845 1.00 0.00 C ATOM 465 C CYS A 35 3.778 2.001 3.873 1.00 0.00 C ATOM 466 O CYS A 35 4.392 2.840 3.214 1.00 0.00 O ATOM 467 CB CYS A 35 3.173 2.447 6.293 1.00 0.00 C ATOM 468 SG CYS A 35 1.847 2.469 7.556 1.00 0.00 S ATOM 0 H CYS A 35 1.286 1.013 5.508 1.00 0.00 H new ATOM 0 HA CYS A 35 2.377 3.454 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.799 1.570 6.458 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.807 3.322 6.436 1.00 0.00 H new ATOM 472 N ASN A 36 3.994 0.695 3.813 1.00 0.00 N ATOM 473 CA ASN A 36 5.010 0.144 2.931 1.00 0.00 C ATOM 474 C ASN A 36 4.630 0.435 1.478 1.00 0.00 C ATOM 475 O ASN A 36 5.499 0.683 0.644 1.00 0.00 O ATOM 476 CB ASN A 36 5.117 -1.373 3.096 1.00 0.00 C ATOM 477 CG ASN A 36 6.548 -1.786 3.448 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.442 -0.968 3.583 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.712 -3.098 3.590 1.00 0.00 N ATOM 0 H ASN A 36 3.483 0.002 4.360 1.00 0.00 H new ATOM 0 HA ASN A 36 5.965 0.604 3.187 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.435 -1.706 3.879 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.809 -1.866 2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.630 -3.475 3.826 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.920 -3.728 3.463 1.00 0.00 H new ATOM 485 N PHE A 37 3.331 0.397 1.220 1.00 0.00 N ATOM 486 CA PHE A 37 2.825 0.654 -0.118 1.00 0.00 C ATOM 487 C PHE A 37 3.074 2.108 -0.528 1.00 0.00 C ATOM 488 O PHE A 37 3.564 2.371 -1.624 1.00 0.00 O ATOM 489 CB PHE A 37 1.317 0.397 -0.083 1.00 0.00 C ATOM 490 CG PHE A 37 0.665 0.335 -1.465 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.682 1.428 -2.275 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.068 -0.812 -1.885 1.00 0.00 C ATOM 493 CE1 PHE A 37 0.077 1.371 -3.558 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.537 -0.870 -3.168 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.521 0.223 -3.978 1.00 0.00 C ATOM 0 H PHE A 37 2.613 0.192 1.915 1.00 0.00 H new ATOM 0 HA PHE A 37 3.331 0.010 -0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.131 -0.542 0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.838 1.185 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.156 2.339 -1.942 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.054 -1.680 -1.242 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.091 2.239 -4.201 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.010 -1.782 -3.501 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.982 0.180 -4.953 1.00 0.00 H new ATOM 504 N CYS A 38 2.723 3.011 0.375 1.00 0.00 N ATOM 505 CA CYS A 38 2.901 4.431 0.121 1.00 0.00 C ATOM 506 C CYS A 38 4.400 4.710 -0.017 1.00 0.00 C ATOM 507 O CYS A 38 4.801 5.614 -0.747 1.00 0.00 O ATOM 508 CB CYS A 38 2.261 5.286 1.215 1.00 0.00 C ATOM 509 SG CYS A 38 0.618 4.709 1.778 1.00 0.00 S ATOM 0 H CYS A 38 2.316 2.788 1.283 1.00 0.00 H new ATOM 0 HA CYS A 38 2.394 4.703 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.933 5.316 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.165 6.308 0.848 1.00 0.00 H new ATOM 513 N ASN A 39 5.185 3.914 0.694 1.00 0.00 N ATOM 514 CA ASN A 39 6.630 4.064 0.660 1.00 0.00 C ATOM 515 C ASN A 39 7.129 3.824 -0.767 1.00 0.00 C ATOM 516 O ASN A 39 7.974 4.567 -1.266 1.00 0.00 O ATOM 517 CB ASN A 39 7.311 3.045 1.576 1.00 0.00 C ATOM 518 CG ASN A 39 8.816 3.308 1.665 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.184 3.984 2.750 1.00 0.00 O flip ATOM 520 ND2 ASN A 39 9.592 2.923 0.806 1.00 0.00 N flip ATOM 0 H ASN A 39 4.848 3.163 1.297 1.00 0.00 H new ATOM 0 HA ASN A 39 6.873 5.072 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.870 3.094 2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.136 2.037 1.199 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.243 2.409 -0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.590 3.115 0.897 1.00 0.00 H new ATOM 526 N ALA A 40 6.586 2.785 -1.384 1.00 0.00 N ATOM 527 CA ALA A 40 6.966 2.439 -2.743 1.00 0.00 C ATOM 528 C ALA A 40 6.361 3.457 -3.711 1.00 0.00 C ATOM 529 O ALA A 40 7.020 3.886 -4.658 1.00 0.00 O ATOM 530 CB ALA A 40 6.521 1.007 -3.048 1.00 0.00 C ATOM 0 H ALA A 40 5.886 2.171 -0.968 1.00 0.00 H new ATOM 0 HA ALA A 40 8.049 2.476 -2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.806 0.747 -4.067 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.001 0.320 -2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.439 0.932 -2.943 1.00 0.00 H new ATOM 536 N VAL A 41 5.113 3.813 -3.442 1.00 0.00 N ATOM 537 CA VAL A 41 4.412 4.772 -4.278 1.00 0.00 C ATOM 538 C VAL A 41 5.202 6.082 -4.316 1.00 0.00 C ATOM 539 O VAL A 41 5.444 6.635 -5.389 1.00 0.00 O ATOM 540 CB VAL A 41 2.978 4.954 -3.778 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.408 6.302 -4.223 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.086 3.801 -4.242 1.00 0.00 C ATOM 0 H VAL A 41 4.570 3.454 -2.657 1.00 0.00 H new ATOM 0 HA VAL A 41 4.340 4.405 -5.302 1.00 0.00 H new ATOM 0 HB VAL A 41 2.999 4.944 -2.688 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.388 6.405 -3.854 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.023 7.107 -3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.407 6.355 -5.312 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.072 3.954 -3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.075 3.766 -5.331 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.475 2.860 -3.852 1.00 0.00 H new ATOM 552 N VAL A 42 5.582 6.542 -3.134 1.00 0.00 N ATOM 553 CA VAL A 42 6.339 7.777 -3.017 1.00 0.00 C ATOM 554 C VAL A 42 7.655 7.636 -3.787 1.00 0.00 C ATOM 555 O VAL A 42 8.076 8.563 -4.477 1.00 0.00 O ATOM 556 CB VAL A 42 6.543 8.129 -1.543 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.969 7.801 -1.093 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.210 9.598 -1.279 1.00 0.00 C ATOM 0 H VAL A 42 5.380 6.081 -2.247 1.00 0.00 H new ATOM 0 HA VAL A 42 5.789 8.607 -3.461 1.00 0.00 H new ATOM 0 HB VAL A 42 5.857 7.519 -0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.087 8.061 -0.041 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.157 6.736 -1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.680 8.373 -1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.364 9.822 -0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.859 10.232 -1.883 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.170 9.788 -1.543 1.00 0.00 H new ATOM 568 N GLU A 43 8.266 6.470 -3.642 1.00 0.00 N ATOM 569 CA GLU A 43 9.526 6.197 -4.315 1.00 0.00 C ATOM 570 C GLU A 43 9.296 6.009 -5.815 1.00 0.00 C ATOM 571 O GLU A 43 10.247 5.991 -6.596 1.00 0.00 O ATOM 572 CB GLU A 43 10.217 4.976 -3.708 1.00 0.00 C ATOM 573 CG GLU A 43 11.739 5.119 -3.772 1.00 0.00 C ATOM 574 CD GLU A 43 12.211 6.329 -2.962 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.621 6.644 -1.917 1.00 0.00 O ATOM 576 OE2 GLU A 43 13.229 6.951 -3.453 1.00 0.00 O ATOM 0 H GLU A 43 7.913 5.703 -3.069 1.00 0.00 H new ATOM 0 HA GLU A 43 10.185 7.054 -4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.903 4.854 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.910 4.077 -4.242 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.209 4.214 -3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.054 5.226 -4.810 1.00 0.00 H new ATOM 582 N SER A 44 8.027 5.872 -6.175 1.00 0.00 N ATOM 583 CA SER A 44 7.660 5.685 -7.568 1.00 0.00 C ATOM 584 C SER A 44 7.137 6.998 -8.152 1.00 0.00 C ATOM 585 O SER A 44 6.467 6.999 -9.185 1.00 0.00 O ATOM 586 CB SER A 44 6.612 4.581 -7.718 1.00 0.00 C ATOM 587 OG SER A 44 7.090 3.493 -8.503 1.00 0.00 O ATOM 0 H SER A 44 7.241 5.887 -5.525 1.00 0.00 H new ATOM 0 HA SER A 44 8.550 5.380 -8.118 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.325 4.217 -6.731 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.715 4.994 -8.179 1.00 0.00 H new ATOM 0 HG SER A 44 6.373 3.173 -9.089 1.00 0.00 H new ATOM 592 N ASN A 45 7.460 8.084 -7.466 1.00 0.00 N ATOM 593 CA ASN A 45 7.030 9.401 -7.905 1.00 0.00 C ATOM 594 C ASN A 45 5.535 9.565 -7.623 1.00 0.00 C ATOM 595 O ASN A 45 4.940 10.581 -7.978 1.00 0.00 O ATOM 596 CB ASN A 45 7.250 9.582 -9.407 1.00 0.00 C ATOM 597 CG ASN A 45 8.119 10.809 -9.691 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.329 11.661 -8.845 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.609 10.850 -10.927 1.00 0.00 N ATOM 0 H ASN A 45 8.014 8.079 -6.610 1.00 0.00 H new ATOM 0 HA ASN A 45 7.616 10.144 -7.364 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.726 8.692 -9.818 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.288 9.689 -9.909 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.200 11.629 -11.216 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.393 10.102 -11.586 1.00 0.00 H new ATOM 605 N GLY A 46 4.970 8.549 -6.986 1.00 0.00 N ATOM 606 CA GLY A 46 3.557 8.567 -6.653 1.00 0.00 C ATOM 607 C GLY A 46 2.714 8.023 -7.808 1.00 0.00 C ATOM 608 O GLY A 46 1.487 8.107 -7.780 1.00 0.00 O ATOM 0 H GLY A 46 5.467 7.708 -6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.383 7.969 -5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.247 9.586 -6.421 1.00 0.00 H new ATOM 612 N THR A 47 3.406 7.478 -8.798 1.00 0.00 N ATOM 613 CA THR A 47 2.736 6.919 -9.961 1.00 0.00 C ATOM 614 C THR A 47 2.185 5.528 -9.643 1.00 0.00 C ATOM 615 O THR A 47 1.047 5.214 -9.985 1.00 0.00 O ATOM 616 CB THR A 47 3.727 6.929 -11.127 1.00 0.00 C ATOM 617 OG1 THR A 47 3.631 8.250 -11.653 1.00 0.00 O ATOM 618 CG2 THR A 47 3.280 6.033 -12.282 1.00 0.00 C ATOM 0 H THR A 47 4.424 7.411 -8.819 1.00 0.00 H new ATOM 0 HA THR A 47 1.871 7.518 -10.245 1.00 0.00 H new ATOM 0 HB THR A 47 4.706 6.604 -10.775 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.243 8.345 -12.413 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.018 6.076 -13.083 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.186 5.006 -11.930 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.316 6.377 -12.658 1.00 0.00 H new ATOM 626 N LEU A 48 3.021 4.731 -8.991 1.00 0.00 N ATOM 627 CA LEU A 48 2.631 3.381 -8.623 1.00 0.00 C ATOM 628 C LEU A 48 1.169 3.380 -8.174 1.00 0.00 C ATOM 629 O LEU A 48 0.722 4.307 -7.500 1.00 0.00 O ATOM 630 CB LEU A 48 3.595 2.811 -7.579 1.00 0.00 C ATOM 631 CG LEU A 48 3.594 1.289 -7.427 1.00 0.00 C ATOM 632 CD1 LEU A 48 5.022 0.742 -7.368 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.766 0.860 -6.213 1.00 0.00 C ATOM 0 H LEU A 48 3.965 4.995 -8.709 1.00 0.00 H new ATOM 0 HA LEU A 48 2.700 2.717 -9.485 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.606 3.130 -7.834 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.355 3.253 -6.612 1.00 0.00 H new ATOM 0 HG LEU A 48 3.121 0.858 -8.309 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.992 -0.342 -7.260 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.549 1.001 -8.286 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.543 1.177 -6.516 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.782 -0.227 -6.128 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.188 1.301 -5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.738 1.200 -6.336 1.00 0.00 H new ATOM 644 N THR A 49 0.463 2.330 -8.566 1.00 0.00 N ATOM 645 CA THR A 49 -0.940 2.197 -8.213 1.00 0.00 C ATOM 646 C THR A 49 -1.171 0.906 -7.426 1.00 0.00 C ATOM 647 O THR A 49 -0.218 0.240 -7.024 1.00 0.00 O ATOM 648 CB THR A 49 -1.762 2.278 -9.502 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.704 0.958 -10.035 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.090 3.142 -10.570 1.00 0.00 C ATOM 0 H THR A 49 0.837 1.563 -9.125 1.00 0.00 H new ATOM 0 HA THR A 49 -1.261 3.004 -7.555 1.00 0.00 H new ATOM 0 HB THR A 49 -2.750 2.681 -9.278 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.779 0.996 -11.011 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.714 3.166 -11.464 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.961 4.155 -10.190 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.116 2.721 -10.819 1.00 0.00 H new ATOM 658 N LEU A 50 -2.443 0.589 -7.229 1.00 0.00 N ATOM 659 CA LEU A 50 -2.811 -0.610 -6.497 1.00 0.00 C ATOM 660 C LEU A 50 -3.545 -1.570 -7.435 1.00 0.00 C ATOM 661 O LEU A 50 -4.640 -1.268 -7.906 1.00 0.00 O ATOM 662 CB LEU A 50 -3.608 -0.248 -5.242 1.00 0.00 C ATOM 663 CG LEU A 50 -4.464 -1.368 -4.644 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.588 -2.424 -3.967 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.519 -0.802 -3.692 1.00 0.00 C ATOM 0 H LEU A 50 -3.231 1.143 -7.564 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.920 -1.128 -6.143 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.910 0.095 -4.479 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.260 0.593 -5.479 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.996 -1.863 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.220 -3.208 -3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.908 -2.857 -4.700 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.011 -1.960 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.113 -1.618 -3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.027 -0.267 -2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.170 -0.117 -4.236 1.00 0.00 H new ATOM 676 N SER A 51 -2.911 -2.708 -7.679 1.00 0.00 N ATOM 677 CA SER A 51 -3.489 -3.714 -8.553 1.00 0.00 C ATOM 678 C SER A 51 -4.669 -4.397 -7.857 1.00 0.00 C ATOM 679 O SER A 51 -5.795 -4.350 -8.349 1.00 0.00 O ATOM 680 CB SER A 51 -2.444 -4.752 -8.967 1.00 0.00 C ATOM 681 OG SER A 51 -2.289 -4.821 -10.381 1.00 0.00 O ATOM 0 H SER A 51 -2.003 -2.955 -7.286 1.00 0.00 H new ATOM 0 HA SER A 51 -3.845 -3.218 -9.456 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.486 -4.504 -8.509 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.735 -5.731 -8.586 1.00 0.00 H new ATOM 0 HG SER A 51 -1.612 -5.494 -10.603 1.00 0.00 H new ATOM 686 N HIS A 52 -4.369 -5.014 -6.724 1.00 0.00 N ATOM 687 CA HIS A 52 -5.389 -5.705 -5.955 1.00 0.00 C ATOM 688 C HIS A 52 -4.946 -5.816 -4.495 1.00 0.00 C ATOM 689 O HIS A 52 -3.800 -5.513 -4.166 1.00 0.00 O ATOM 690 CB HIS A 52 -5.715 -7.063 -6.580 1.00 0.00 C ATOM 691 CG HIS A 52 -4.636 -8.103 -6.387 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.554 -9.150 -5.518 1.00 0.00 N flip ATOM 693 CD2 HIS A 52 -3.475 -8.129 -7.141 1.00 0.00 C flip ATOM 694 CE1 HIS A 52 -3.407 -9.783 -5.729 1.00 0.00 C flip ATOM 695 NE2 HIS A 52 -2.736 -9.150 -6.736 1.00 0.00 N flip ATOM 0 H HIS A 52 -3.433 -5.050 -6.320 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.314 -5.129 -5.975 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.645 -7.435 -6.151 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -5.888 -6.928 -7.648 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.256 -9.404 -4.823 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.216 -7.434 -7.926 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.061 -10.655 -5.193 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.825 -9.417 -7.110 1.00 0.00 H new ATOM 703 N PHE A 53 -5.877 -6.251 -3.658 1.00 0.00 N ATOM 704 CA PHE A 53 -5.596 -6.407 -2.241 1.00 0.00 C ATOM 705 C PHE A 53 -4.889 -7.735 -1.964 1.00 0.00 C ATOM 706 O PHE A 53 -4.681 -8.534 -2.876 1.00 0.00 O ATOM 707 CB PHE A 53 -6.942 -6.398 -1.515 1.00 0.00 C ATOM 708 CG PHE A 53 -7.316 -5.042 -0.913 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.403 -4.347 -0.183 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.561 -4.531 -1.108 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.749 -3.088 0.375 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.908 -3.272 -0.549 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.994 -2.577 0.181 1.00 0.00 C ATOM 0 H PHE A 53 -6.827 -6.500 -3.934 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.944 -5.602 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.722 -6.701 -2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.919 -7.143 -0.720 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.414 -4.753 -0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.286 -5.082 -1.688 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.023 -2.536 0.954 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.897 -2.867 -0.703 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.257 -1.620 0.606 1.00 0.00 H new ATOM 722 N GLY A 54 -4.537 -7.929 -0.702 1.00 0.00 N ATOM 723 CA GLY A 54 -3.857 -9.146 -0.293 1.00 0.00 C ATOM 724 C GLY A 54 -2.426 -9.184 -0.834 1.00 0.00 C ATOM 725 O GLY A 54 -1.877 -8.152 -1.215 1.00 0.00 O ATOM 0 H GLY A 54 -4.710 -7.263 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.840 -9.209 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.409 -10.014 -0.654 1.00 0.00 H new ATOM 729 N LYS A 55 -1.864 -10.384 -0.847 1.00 0.00 N ATOM 730 CA LYS A 55 -0.508 -10.568 -1.334 1.00 0.00 C ATOM 731 C LYS A 55 -0.510 -10.528 -2.864 1.00 0.00 C ATOM 732 O LYS A 55 -1.566 -10.606 -3.489 1.00 0.00 O ATOM 733 CB LYS A 55 0.099 -11.847 -0.754 1.00 0.00 C ATOM 734 CG LYS A 55 -0.537 -13.090 -1.379 1.00 0.00 C ATOM 735 CD LYS A 55 -1.658 -13.635 -0.491 1.00 0.00 C ATOM 736 CE LYS A 55 -1.332 -15.049 -0.003 1.00 0.00 C ATOM 737 NZ LYS A 55 -1.957 -16.059 -0.887 1.00 0.00 N ATOM 0 H LYS A 55 -2.323 -11.237 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 55 0.133 -9.754 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.174 -11.856 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.046 -11.865 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.935 -12.844 -2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.223 -13.858 -1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.802 -12.975 0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.595 -13.645 -1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.252 -15.193 0.017 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.690 -15.179 1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.726 -17.013 -0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.989 -15.931 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.595 -15.944 -1.855 1.00 0.00 H new ATOM 747 N CYS A 56 0.686 -10.405 -3.422 1.00 0.00 N ATOM 748 CA CYS A 56 0.835 -10.353 -4.866 1.00 0.00 C ATOM 749 C CYS A 56 1.398 -11.695 -5.340 1.00 0.00 C ATOM 750 O CYS A 56 0.887 -12.288 -6.288 1.00 0.00 O ATOM 751 CB CYS A 56 1.715 -9.180 -5.302 1.00 0.00 C ATOM 752 SG CYS A 56 1.079 -8.236 -6.736 1.00 0.00 S ATOM 0 H CYS A 56 1.560 -10.340 -2.900 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.138 -10.184 -5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.832 -8.499 -4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.707 -9.559 -5.546 1.00 0.00 H new