USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 431 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 21 GLN : amide:sc= 0.237 K(o=0.61,f=-0.98) USER MOD Set 1.2: A 27 ASN : amide:sc= 0.376 K(o=0.61,f=-1.7) USER MOD Single : A 1 SER N :NH3+ -150:sc= 0.0204 (180deg=0) USER MOD Single : A 1 SER OG : rot 38:sc= 0.355 USER MOD Single : A 2 HIS : no HD1:sc= -0.0532 X(o=-0.053,f=0) USER MOD Single : A 3 MET CE :methyl -155:sc= -0.239 (180deg=-0.949) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0781 X(o=-0.078,f=-0.54) USER MOD Single : A 25 SER OG : rot -59:sc= 0.0313 USER MOD Single : A 28 GLN : amide:sc= -0.0201 X(o=-0.02,f=-0.23) USER MOD Single : A 32 GLN :FLIP amide:sc=-0.00349 F(o=-0.65,f=-0.0035) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 171:sc= -0.241 (180deg=-0.354) USER MOD Single : A 44 LYS NZ :NH3+ -154:sc= 0.999 (180deg=0.558) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 64:sc= 0.326 USER MOD Single : A 55 LYS NZ :NH3+ -144:sc= 0.435 (180deg=-0.101) USER MOD Single : A 59 SER OG : rot -54:sc= 0.305 USER MOD Single : A 61 LYS NZ :NH3+ 166:sc= -0.0432 (180deg=-0.274) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.161 5.228 2.963 1.00 0.00 N ATOM 2 CA SER A 1 5.559 4.047 2.318 1.00 0.00 C ATOM 3 C SER A 1 5.493 4.259 0.797 1.00 0.00 C ATOM 4 O SER A 1 4.608 4.969 0.297 1.00 0.00 O ATOM 5 CB SER A 1 4.152 3.784 2.911 1.00 0.00 C ATOM 6 OG SER A 1 3.335 4.945 2.843 1.00 0.00 O ATOM 0 H1 SER A 1 6.661 4.935 3.827 1.00 0.00 H new ATOM 0 H2 SER A 1 6.834 5.676 2.309 1.00 0.00 H new ATOM 0 H3 SER A 1 5.413 5.908 3.210 1.00 0.00 H new ATOM 0 HA SER A 1 6.177 3.170 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.674 2.968 2.369 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.247 3.464 3.949 1.00 0.00 H new ATOM 0 HG SER A 1 3.505 5.416 2.001 1.00 0.00 H new ATOM 14 N HIS A 2 6.456 3.661 0.061 1.00 0.00 N ATOM 15 CA HIS A 2 6.463 3.703 -1.411 1.00 0.00 C ATOM 16 C HIS A 2 5.382 2.773 -1.966 1.00 0.00 C ATOM 17 O HIS A 2 5.062 1.744 -1.354 1.00 0.00 O ATOM 18 CB HIS A 2 7.867 3.348 -2.002 1.00 0.00 C ATOM 19 CG HIS A 2 8.405 1.958 -1.691 1.00 0.00 C ATOM 20 ND1 HIS A 2 9.513 1.726 -0.910 1.00 0.00 N ATOM 21 CD2 HIS A 2 8.006 0.726 -2.131 1.00 0.00 C ATOM 22 CE1 HIS A 2 9.746 0.407 -0.900 1.00 0.00 C ATOM 23 NE2 HIS A 2 8.857 -0.242 -1.621 1.00 0.00 N ATOM 0 H HIS A 2 7.237 3.145 0.466 1.00 0.00 H new ATOM 0 HA HIS A 2 6.242 4.725 -1.718 1.00 0.00 H new ATOM 0 HB2 HIS A 2 7.819 3.461 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 2 8.586 4.081 -1.637 1.00 0.00 H new ATOM 0 HD2 HIS A 2 7.160 0.537 -2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 2 10.560 -0.064 -0.368 1.00 0.00 H new ATOM 0 HE2 HIS A 2 8.805 -1.249 -1.773 1.00 0.00 H new ATOM 31 N MET A 3 4.808 3.145 -3.116 1.00 0.00 N ATOM 32 CA MET A 3 3.857 2.288 -3.848 1.00 0.00 C ATOM 33 C MET A 3 4.613 1.283 -4.746 1.00 0.00 C ATOM 34 O MET A 3 4.014 0.348 -5.289 1.00 0.00 O ATOM 35 CB MET A 3 2.893 3.148 -4.716 1.00 0.00 C ATOM 36 CG MET A 3 3.543 3.879 -5.913 1.00 0.00 C ATOM 37 SD MET A 3 2.334 4.663 -7.005 1.00 0.00 S ATOM 38 CE MET A 3 1.340 3.250 -7.514 1.00 0.00 C ATOM 0 H MET A 3 4.986 4.043 -3.567 1.00 0.00 H new ATOM 0 HA MET A 3 3.269 1.736 -3.114 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.101 2.502 -5.095 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.420 3.891 -4.074 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.231 4.637 -5.538 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.135 3.167 -6.488 1.00 0.00 H new ATOM 0 HE1 MET A 3 0.873 3.461 -8.476 1.00 0.00 H new ATOM 0 HE2 MET A 3 1.978 2.371 -7.606 1.00 0.00 H new ATOM 0 HE3 MET A 3 0.567 3.061 -6.769 1.00 0.00 H new ATOM 48 N CYS A 4 5.937 1.497 -4.891 1.00 0.00 N ATOM 49 CA CYS A 4 6.782 0.768 -5.854 1.00 0.00 C ATOM 50 C CYS A 4 8.276 1.074 -5.574 1.00 0.00 C ATOM 51 O CYS A 4 8.621 2.251 -5.395 1.00 0.00 O ATOM 52 CB CYS A 4 6.390 1.214 -7.273 1.00 0.00 C ATOM 53 SG CYS A 4 7.267 0.397 -8.628 1.00 0.00 S ATOM 0 H CYS A 4 6.451 2.184 -4.340 1.00 0.00 H new ATOM 0 HA CYS A 4 6.634 -0.307 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.321 1.045 -7.404 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.556 2.288 -7.354 1.00 0.00 H new ATOM 58 N PRO A 5 9.184 0.033 -5.515 1.00 0.00 N ATOM 59 CA PRO A 5 10.624 0.220 -5.162 1.00 0.00 C ATOM 60 C PRO A 5 11.430 1.023 -6.212 1.00 0.00 C ATOM 61 O PRO A 5 12.478 1.595 -5.887 1.00 0.00 O ATOM 62 CB PRO A 5 11.174 -1.239 -5.025 1.00 0.00 C ATOM 63 CG PRO A 5 9.953 -2.113 -4.954 1.00 0.00 C ATOM 64 CD PRO A 5 8.891 -1.405 -5.767 1.00 0.00 C ATOM 0 HA PRO A 5 10.725 0.812 -4.253 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.801 -1.506 -5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.788 -1.346 -4.131 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.158 -3.105 -5.358 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.629 -2.249 -3.922 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.961 -1.652 -6.826 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.886 -1.676 -5.442 1.00 0.00 H new ATOM 72 N ALA A 6 10.913 1.084 -7.455 1.00 0.00 N ATOM 73 CA ALA A 6 11.633 1.687 -8.585 1.00 0.00 C ATOM 74 C ALA A 6 11.555 3.218 -8.474 1.00 0.00 C ATOM 75 O ALA A 6 10.459 3.787 -8.525 1.00 0.00 O ATOM 76 CB ALA A 6 11.049 1.181 -9.913 1.00 0.00 C ATOM 0 H ALA A 6 9.992 0.719 -7.699 1.00 0.00 H new ATOM 0 HA ALA A 6 12.683 1.395 -8.559 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.590 1.634 -10.744 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.147 0.097 -9.964 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.995 1.453 -9.974 1.00 0.00 H new ATOM 82 N VAL A 7 12.724 3.857 -8.258 1.00 0.00 N ATOM 83 CA VAL A 7 12.845 5.323 -8.125 1.00 0.00 C ATOM 84 C VAL A 7 12.355 6.050 -9.403 1.00 0.00 C ATOM 85 O VAL A 7 11.694 7.093 -9.325 1.00 0.00 O ATOM 86 CB VAL A 7 14.325 5.729 -7.759 1.00 0.00 C ATOM 87 CG1 VAL A 7 14.713 5.194 -6.349 1.00 0.00 C ATOM 88 CG2 VAL A 7 15.339 5.252 -8.840 1.00 0.00 C ATOM 0 H VAL A 7 13.615 3.367 -8.171 1.00 0.00 H new ATOM 0 HA VAL A 7 12.198 5.642 -7.307 1.00 0.00 H new ATOM 0 HB VAL A 7 14.370 6.818 -7.734 1.00 0.00 H new ATOM 0 HG11 VAL A 7 15.737 5.486 -6.118 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.039 5.614 -5.602 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.634 4.107 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.347 5.551 -8.551 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.294 4.166 -8.928 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.088 5.704 -9.799 1.00 0.00 H new ATOM 98 N SER A 8 12.683 5.480 -10.574 1.00 0.00 N ATOM 99 CA SER A 8 12.080 5.865 -11.856 1.00 0.00 C ATOM 100 C SER A 8 10.777 5.067 -12.001 1.00 0.00 C ATOM 101 O SER A 8 10.809 3.849 -12.244 1.00 0.00 O ATOM 102 CB SER A 8 13.047 5.573 -13.032 1.00 0.00 C ATOM 103 OG SER A 8 12.489 5.974 -14.273 1.00 0.00 O ATOM 0 H SER A 8 13.377 4.737 -10.656 1.00 0.00 H new ATOM 0 HA SER A 8 11.875 6.935 -11.878 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.989 6.096 -12.869 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.275 4.508 -13.061 1.00 0.00 H new ATOM 0 HG SER A 8 13.122 5.779 -14.995 1.00 0.00 H new ATOM 109 N CYS A 9 9.638 5.735 -11.794 1.00 0.00 N ATOM 110 CA CYS A 9 8.327 5.085 -11.821 1.00 0.00 C ATOM 111 C CYS A 9 7.285 6.033 -12.407 1.00 0.00 C ATOM 112 O CYS A 9 6.915 7.028 -11.777 1.00 0.00 O ATOM 113 CB CYS A 9 7.899 4.615 -10.407 1.00 0.00 C ATOM 114 SG CYS A 9 6.375 3.623 -10.408 1.00 0.00 S ATOM 0 H CYS A 9 9.600 6.736 -11.604 1.00 0.00 H new ATOM 0 HA CYS A 9 8.400 4.201 -12.455 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.706 4.028 -9.967 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.756 5.488 -9.770 1.00 0.00 H new ATOM 119 N LEU A 10 6.869 5.742 -13.652 1.00 0.00 N ATOM 120 CA LEU A 10 5.710 6.383 -14.277 1.00 0.00 C ATOM 121 C LEU A 10 4.428 5.902 -13.583 1.00 0.00 C ATOM 122 O LEU A 10 4.394 4.796 -13.013 1.00 0.00 O ATOM 123 CB LEU A 10 5.662 6.057 -15.799 1.00 0.00 C ATOM 124 CG LEU A 10 6.918 6.473 -16.637 1.00 0.00 C ATOM 125 CD1 LEU A 10 6.736 6.115 -18.132 1.00 0.00 C ATOM 126 CD2 LEU A 10 7.257 7.976 -16.440 1.00 0.00 C ATOM 0 H LEU A 10 7.330 5.055 -14.249 1.00 0.00 H new ATOM 0 HA LEU A 10 5.794 7.464 -14.166 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.514 4.983 -15.915 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.787 6.547 -16.227 1.00 0.00 H new ATOM 0 HG LEU A 10 7.770 5.901 -16.268 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.624 6.416 -18.689 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.591 5.039 -18.234 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.865 6.638 -18.528 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.133 8.232 -17.035 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.411 8.585 -16.759 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.465 8.167 -15.387 1.00 0.00 H new ATOM 138 N GLN A 11 3.390 6.738 -13.616 1.00 0.00 N ATOM 139 CA GLN A 11 2.064 6.413 -13.066 1.00 0.00 C ATOM 140 C GLN A 11 1.063 6.255 -14.232 1.00 0.00 C ATOM 141 O GLN A 11 0.467 7.246 -14.674 1.00 0.00 O ATOM 142 CB GLN A 11 1.578 7.500 -12.049 1.00 0.00 C ATOM 143 CG GLN A 11 2.337 7.532 -10.695 1.00 0.00 C ATOM 144 CD GLN A 11 3.767 8.080 -10.773 1.00 0.00 C ATOM 145 OE1 GLN A 11 4.074 8.953 -11.587 1.00 0.00 O ATOM 146 NE2 GLN A 11 4.648 7.572 -9.920 1.00 0.00 N ATOM 0 H GLN A 11 3.441 7.670 -14.028 1.00 0.00 H new ATOM 0 HA GLN A 11 2.130 5.476 -12.514 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.667 8.479 -12.519 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.519 7.338 -11.849 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.768 8.138 -9.990 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.372 6.521 -10.290 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.360 6.850 -9.259 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.613 7.903 -9.925 1.00 0.00 H new ATOM 155 N PRO A 12 0.921 5.013 -14.807 1.00 0.00 N ATOM 156 CA PRO A 12 -0.111 4.722 -15.833 1.00 0.00 C ATOM 157 C PRO A 12 -1.513 4.582 -15.205 1.00 0.00 C ATOM 158 O PRO A 12 -1.654 4.518 -13.973 1.00 0.00 O ATOM 159 CB PRO A 12 0.380 3.388 -16.450 1.00 0.00 C ATOM 160 CG PRO A 12 1.116 2.705 -15.337 1.00 0.00 C ATOM 161 CD PRO A 12 1.759 3.812 -14.524 1.00 0.00 C ATOM 0 HA PRO A 12 -0.220 5.517 -16.570 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.455 2.783 -16.803 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.031 3.563 -17.307 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.436 2.114 -14.723 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.868 2.020 -15.728 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.764 3.573 -13.461 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.796 3.972 -14.820 1.00 0.00 H new ATOM 169 N GLU A 13 -2.545 4.540 -16.057 1.00 0.00 N ATOM 170 CA GLU A 13 -3.933 4.345 -15.608 1.00 0.00 C ATOM 171 C GLU A 13 -4.155 2.846 -15.345 1.00 0.00 C ATOM 172 O GLU A 13 -4.119 2.042 -16.287 1.00 0.00 O ATOM 173 CB GLU A 13 -4.921 4.886 -16.674 1.00 0.00 C ATOM 174 CG GLU A 13 -4.672 6.359 -17.069 1.00 0.00 C ATOM 175 CD GLU A 13 -5.723 6.894 -18.055 1.00 0.00 C ATOM 176 OE1 GLU A 13 -5.695 6.512 -19.244 1.00 0.00 O ATOM 177 OE2 GLU A 13 -6.596 7.688 -17.645 1.00 0.00 O ATOM 0 H GLU A 13 -2.446 4.639 -17.067 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.114 4.898 -14.687 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.853 4.264 -17.567 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.938 4.789 -16.295 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.674 6.977 -16.171 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.682 6.449 -17.516 1.00 0.00 H new ATOM 184 N GLY A 14 -4.326 2.486 -14.056 1.00 0.00 N ATOM 185 CA GLY A 14 -4.451 1.091 -13.617 1.00 0.00 C ATOM 186 C GLY A 14 -5.574 0.315 -14.314 1.00 0.00 C ATOM 187 O GLY A 14 -6.698 0.255 -13.808 1.00 0.00 O ATOM 0 H GLY A 14 -4.381 3.160 -13.293 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.505 0.579 -13.795 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.625 1.074 -12.541 1.00 0.00 H new ATOM 191 N ASP A 15 -5.234 -0.282 -15.470 1.00 0.00 N ATOM 192 CA ASP A 15 -6.177 -0.988 -16.355 1.00 0.00 C ATOM 193 C ASP A 15 -5.397 -1.665 -17.503 1.00 0.00 C ATOM 194 O ASP A 15 -5.394 -2.895 -17.634 1.00 0.00 O ATOM 195 CB ASP A 15 -7.236 0.004 -16.936 1.00 0.00 C ATOM 196 CG ASP A 15 -8.258 -0.675 -17.867 1.00 0.00 C ATOM 197 OD1 ASP A 15 -9.130 -1.416 -17.367 1.00 0.00 O ATOM 198 OD2 ASP A 15 -8.196 -0.473 -19.100 1.00 0.00 O ATOM 0 H ASP A 15 -4.277 -0.287 -15.822 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.703 -1.748 -15.776 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.766 0.482 -16.113 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.722 0.793 -17.485 1.00 0.00 H new ATOM 203 N GLU A 16 -4.715 -0.829 -18.310 1.00 0.00 N ATOM 204 CA GLU A 16 -3.983 -1.264 -19.530 1.00 0.00 C ATOM 205 C GLU A 16 -2.462 -1.395 -19.236 1.00 0.00 C ATOM 206 O GLU A 16 -1.610 -1.346 -20.131 1.00 0.00 O ATOM 207 CB GLU A 16 -4.285 -0.244 -20.676 1.00 0.00 C ATOM 208 CG GLU A 16 -3.792 -0.655 -22.079 1.00 0.00 C ATOM 209 CD GLU A 16 -4.161 0.369 -23.167 1.00 0.00 C ATOM 210 OE1 GLU A 16 -3.504 1.434 -23.249 1.00 0.00 O ATOM 211 OE2 GLU A 16 -5.115 0.121 -23.940 1.00 0.00 O ATOM 0 H GLU A 16 -4.652 0.174 -18.138 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.319 -2.251 -19.847 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.362 -0.084 -20.721 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.831 0.712 -20.416 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.709 -0.779 -22.056 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.219 -1.624 -22.339 1.00 0.00 H new ATOM 218 N VAL A 17 -2.132 -1.603 -17.951 1.00 0.00 N ATOM 219 CA VAL A 17 -0.742 -1.675 -17.483 1.00 0.00 C ATOM 220 C VAL A 17 -0.165 -3.072 -17.757 1.00 0.00 C ATOM 221 O VAL A 17 -0.769 -4.090 -17.401 1.00 0.00 O ATOM 222 CB VAL A 17 -0.629 -1.347 -15.954 1.00 0.00 C ATOM 223 CG1 VAL A 17 0.848 -1.261 -15.493 1.00 0.00 C ATOM 224 CG2 VAL A 17 -1.398 -0.052 -15.616 1.00 0.00 C ATOM 0 H VAL A 17 -2.822 -1.726 -17.210 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.169 -0.927 -18.032 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.088 -2.169 -15.404 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.884 -1.032 -14.428 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.342 -2.215 -15.676 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.358 -0.475 -16.050 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.307 0.158 -14.550 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.981 0.778 -16.186 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.450 -0.176 -15.873 1.00 0.00 H new ATOM 234 N ASP A 18 0.989 -3.090 -18.413 1.00 0.00 N ATOM 235 CA ASP A 18 1.745 -4.321 -18.711 1.00 0.00 C ATOM 236 C ASP A 18 2.875 -4.457 -17.689 1.00 0.00 C ATOM 237 O ASP A 18 3.478 -3.451 -17.293 1.00 0.00 O ATOM 238 CB ASP A 18 2.336 -4.291 -20.143 1.00 0.00 C ATOM 239 CG ASP A 18 1.269 -4.145 -21.242 1.00 0.00 C ATOM 240 OD1 ASP A 18 0.488 -5.090 -21.465 1.00 0.00 O ATOM 241 OD2 ASP A 18 1.201 -3.077 -21.886 1.00 0.00 O ATOM 0 H ASP A 18 1.440 -2.244 -18.762 1.00 0.00 H new ATOM 0 HA ASP A 18 1.068 -5.173 -18.651 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.041 -3.463 -20.220 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.900 -5.208 -20.314 1.00 0.00 H new ATOM 246 N TRP A 19 3.140 -5.691 -17.241 1.00 0.00 N ATOM 247 CA TRP A 19 4.207 -6.007 -16.277 1.00 0.00 C ATOM 248 C TRP A 19 5.257 -6.920 -16.921 1.00 0.00 C ATOM 249 O TRP A 19 5.101 -7.369 -18.067 1.00 0.00 O ATOM 250 CB TRP A 19 3.608 -6.645 -14.977 1.00 0.00 C ATOM 251 CG TRP A 19 2.954 -5.657 -14.023 1.00 0.00 C ATOM 252 CD1 TRP A 19 2.167 -4.592 -14.345 1.00 0.00 C ATOM 253 CD2 TRP A 19 3.016 -5.673 -12.591 1.00 0.00 C ATOM 254 NE1 TRP A 19 1.770 -3.928 -13.215 1.00 0.00 N ATOM 255 CE2 TRP A 19 2.273 -4.578 -12.124 1.00 0.00 C ATOM 256 CE3 TRP A 19 3.642 -6.500 -11.664 1.00 0.00 C ATOM 257 CZ2 TRP A 19 2.136 -4.286 -10.769 1.00 0.00 C ATOM 258 CZ3 TRP A 19 3.496 -6.222 -10.314 1.00 0.00 C ATOM 259 CH2 TRP A 19 2.756 -5.119 -9.878 1.00 0.00 C ATOM 0 H TRP A 19 2.613 -6.511 -17.541 1.00 0.00 H new ATOM 0 HA TRP A 19 4.703 -5.080 -15.989 1.00 0.00 H new ATOM 0 HB2 TRP A 19 2.870 -7.394 -15.264 1.00 0.00 H new ATOM 0 HB3 TRP A 19 4.403 -7.168 -14.446 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.894 -4.311 -15.351 1.00 0.00 H new ATOM 0 HE1 TRP A 19 1.194 -3.087 -13.192 1.00 0.00 H new ATOM 0 HE3 TRP A 19 4.231 -7.344 -11.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.562 -3.434 -10.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.962 -6.869 -9.586 1.00 0.00 H new ATOM 0 HH2 TRP A 19 2.672 -4.921 -8.820 1.00 0.00 H new ATOM 270 N VAL A 20 6.326 -7.163 -16.161 1.00 0.00 N ATOM 271 CA VAL A 20 7.478 -7.976 -16.570 1.00 0.00 C ATOM 272 C VAL A 20 8.226 -8.447 -15.307 1.00 0.00 C ATOM 273 O VAL A 20 8.458 -7.663 -14.373 1.00 0.00 O ATOM 274 CB VAL A 20 8.452 -7.201 -17.556 1.00 0.00 C ATOM 275 CG1 VAL A 20 9.023 -5.895 -16.931 1.00 0.00 C ATOM 276 CG2 VAL A 20 9.590 -8.125 -18.081 1.00 0.00 C ATOM 0 H VAL A 20 6.419 -6.790 -15.216 1.00 0.00 H new ATOM 0 HA VAL A 20 7.111 -8.837 -17.128 1.00 0.00 H new ATOM 0 HB VAL A 20 7.848 -6.899 -18.411 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.682 -5.406 -17.648 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.202 -5.224 -16.677 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.585 -6.139 -16.029 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.236 -7.560 -18.753 1.00 0.00 H new ATOM 0 HG22 VAL A 20 10.176 -8.495 -17.239 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.156 -8.968 -18.619 1.00 0.00 H new ATOM 286 N GLN A 21 8.566 -9.737 -15.273 1.00 0.00 N ATOM 287 CA GLN A 21 9.296 -10.350 -14.157 1.00 0.00 C ATOM 288 C GLN A 21 10.784 -9.991 -14.257 1.00 0.00 C ATOM 289 O GLN A 21 11.342 -9.925 -15.366 1.00 0.00 O ATOM 290 CB GLN A 21 9.110 -11.886 -14.196 1.00 0.00 C ATOM 291 CG GLN A 21 9.610 -12.650 -12.952 1.00 0.00 C ATOM 292 CD GLN A 21 9.512 -14.173 -13.099 1.00 0.00 C ATOM 293 OE1 GLN A 21 9.705 -14.719 -14.181 1.00 0.00 O ATOM 294 NE2 GLN A 21 9.154 -14.861 -12.035 1.00 0.00 N ATOM 0 H GLN A 21 8.342 -10.391 -16.023 1.00 0.00 H new ATOM 0 HA GLN A 21 8.905 -9.972 -13.213 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.050 -12.102 -14.331 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.629 -12.275 -15.072 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.647 -12.376 -12.758 1.00 0.00 H new ATOM 0 HG3 GLN A 21 9.030 -12.337 -12.084 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.000 -14.383 -11.147 1.00 0.00 H new ATOM 0 HE22 GLN A 21 9.031 -15.872 -12.099 1.00 0.00 H new ATOM 303 N CYS A 22 11.418 -9.729 -13.110 1.00 0.00 N ATOM 304 CA CYS A 22 12.868 -9.514 -13.046 1.00 0.00 C ATOM 305 C CYS A 22 13.543 -10.738 -12.418 1.00 0.00 C ATOM 306 O CYS A 22 14.121 -10.663 -11.314 1.00 0.00 O ATOM 307 CB CYS A 22 13.217 -8.244 -12.261 1.00 0.00 C ATOM 308 SG CYS A 22 14.957 -7.750 -12.429 1.00 0.00 S ATOM 0 H CYS A 22 10.947 -9.660 -12.208 1.00 0.00 H new ATOM 0 HA CYS A 22 13.238 -9.379 -14.062 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.580 -7.428 -12.602 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.992 -8.404 -11.206 1.00 0.00 H new ATOM 313 N ASP A 23 13.492 -11.876 -13.134 1.00 0.00 N ATOM 314 CA ASP A 23 13.987 -13.177 -12.622 1.00 0.00 C ATOM 315 C ASP A 23 15.533 -13.313 -12.767 1.00 0.00 C ATOM 316 O ASP A 23 16.079 -14.426 -12.786 1.00 0.00 O ATOM 317 CB ASP A 23 13.226 -14.342 -13.330 1.00 0.00 C ATOM 318 CG ASP A 23 13.284 -15.674 -12.540 1.00 0.00 C ATOM 319 OD1 ASP A 23 12.652 -15.759 -11.453 1.00 0.00 O ATOM 320 OD2 ASP A 23 13.954 -16.638 -12.985 1.00 0.00 O ATOM 0 H ASP A 23 13.110 -11.925 -14.078 1.00 0.00 H new ATOM 0 HA ASP A 23 13.782 -13.229 -11.553 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.184 -14.055 -13.471 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.651 -14.496 -14.322 1.00 0.00 H new ATOM 325 N GLY A 24 16.243 -12.159 -12.792 1.00 0.00 N ATOM 326 CA GLY A 24 17.715 -12.113 -12.771 1.00 0.00 C ATOM 327 C GLY A 24 18.320 -12.235 -11.364 1.00 0.00 C ATOM 328 O GLY A 24 19.325 -11.587 -11.083 1.00 0.00 O ATOM 0 H GLY A 24 15.806 -11.238 -12.827 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.103 -12.919 -13.394 1.00 0.00 H new ATOM 0 HA3 GLY A 24 18.046 -11.176 -13.219 1.00 0.00 H new ATOM 332 N SER A 25 17.671 -13.041 -10.500 1.00 0.00 N ATOM 333 CA SER A 25 18.080 -13.318 -9.108 1.00 0.00 C ATOM 334 C SER A 25 17.589 -12.190 -8.183 1.00 0.00 C ATOM 335 O SER A 25 18.369 -11.555 -7.466 1.00 0.00 O ATOM 336 CB SER A 25 19.605 -13.615 -8.956 1.00 0.00 C ATOM 337 OG SER A 25 19.944 -14.061 -7.653 1.00 0.00 O ATOM 0 H SER A 25 16.817 -13.534 -10.761 1.00 0.00 H new ATOM 0 HA SER A 25 17.597 -14.245 -8.798 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.899 -14.372 -9.683 1.00 0.00 H new ATOM 0 HB3 SER A 25 20.172 -12.713 -9.187 1.00 0.00 H new ATOM 0 HG SER A 25 19.694 -13.376 -6.998 1.00 0.00 H new ATOM 343 N CYS A 26 16.264 -11.929 -8.244 1.00 0.00 N ATOM 344 CA CYS A 26 15.578 -11.022 -7.289 1.00 0.00 C ATOM 345 C CYS A 26 14.055 -11.213 -7.363 1.00 0.00 C ATOM 346 O CYS A 26 13.364 -11.148 -6.338 1.00 0.00 O ATOM 347 CB CYS A 26 15.947 -9.546 -7.518 1.00 0.00 C ATOM 348 SG CYS A 26 14.947 -8.632 -8.739 1.00 0.00 S ATOM 0 H CYS A 26 15.645 -12.334 -8.946 1.00 0.00 H new ATOM 0 HA CYS A 26 15.922 -11.289 -6.290 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.877 -9.026 -6.563 1.00 0.00 H new ATOM 0 HB3 CYS A 26 16.990 -9.501 -7.830 1.00 0.00 H new ATOM 353 N ASN A 27 13.540 -11.380 -8.606 1.00 0.00 N ATOM 354 CA ASN A 27 12.154 -11.845 -8.878 1.00 0.00 C ATOM 355 C ASN A 27 11.100 -10.748 -8.556 1.00 0.00 C ATOM 356 O ASN A 27 9.897 -11.014 -8.483 1.00 0.00 O ATOM 357 CB ASN A 27 11.869 -13.190 -8.138 1.00 0.00 C ATOM 358 CG ASN A 27 10.615 -13.919 -8.620 1.00 0.00 C ATOM 359 OD1 ASN A 27 10.222 -13.789 -9.773 1.00 0.00 O ATOM 360 ND2 ASN A 27 9.994 -14.689 -7.746 1.00 0.00 N ATOM 0 H ASN A 27 14.076 -11.195 -9.454 1.00 0.00 H new ATOM 0 HA ASN A 27 12.065 -12.039 -9.947 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.728 -13.849 -8.262 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.772 -12.991 -7.071 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.156 -15.201 -8.022 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.352 -14.772 -6.794 1.00 0.00 H new ATOM 367 N GLN A 28 11.576 -9.497 -8.381 1.00 0.00 N ATOM 368 CA GLN A 28 10.715 -8.310 -8.251 1.00 0.00 C ATOM 369 C GLN A 28 10.000 -8.039 -9.583 1.00 0.00 C ATOM 370 O GLN A 28 10.633 -7.995 -10.645 1.00 0.00 O ATOM 371 CB GLN A 28 11.558 -7.076 -7.826 1.00 0.00 C ATOM 372 CG GLN A 28 12.035 -7.079 -6.359 1.00 0.00 C ATOM 373 CD GLN A 28 10.908 -6.783 -5.363 1.00 0.00 C ATOM 374 OE1 GLN A 28 10.661 -5.627 -5.026 1.00 0.00 O ATOM 375 NE2 GLN A 28 10.210 -7.814 -4.905 1.00 0.00 N ATOM 0 H GLN A 28 12.572 -9.285 -8.326 1.00 0.00 H new ATOM 0 HA GLN A 28 9.967 -8.496 -7.480 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.431 -7.012 -8.475 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.967 -6.176 -7.997 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.472 -8.050 -6.127 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.824 -6.337 -6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.442 -8.761 -5.206 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.441 -7.660 -4.252 1.00 0.00 H new ATOM 384 N TRP A 29 8.680 -7.908 -9.512 1.00 0.00 N ATOM 385 CA TRP A 29 7.836 -7.630 -10.670 1.00 0.00 C ATOM 386 C TRP A 29 7.701 -6.114 -10.878 1.00 0.00 C ATOM 387 O TRP A 29 7.292 -5.376 -9.970 1.00 0.00 O ATOM 388 CB TRP A 29 6.460 -8.293 -10.476 1.00 0.00 C ATOM 389 CG TRP A 29 6.466 -9.784 -10.707 1.00 0.00 C ATOM 390 CD1 TRP A 29 6.921 -10.758 -9.864 1.00 0.00 C ATOM 391 CD2 TRP A 29 5.999 -10.449 -11.881 1.00 0.00 C ATOM 392 NE1 TRP A 29 6.753 -11.991 -10.443 1.00 0.00 N ATOM 393 CE2 TRP A 29 6.188 -11.827 -11.684 1.00 0.00 C ATOM 394 CE3 TRP A 29 5.431 -10.004 -13.081 1.00 0.00 C ATOM 395 CZ2 TRP A 29 5.835 -12.769 -12.643 1.00 0.00 C ATOM 396 CZ3 TRP A 29 5.081 -10.936 -14.034 1.00 0.00 C ATOM 397 CH2 TRP A 29 5.281 -12.307 -13.810 1.00 0.00 C ATOM 0 H TRP A 29 8.159 -7.993 -8.639 1.00 0.00 H new ATOM 0 HA TRP A 29 8.297 -8.048 -11.565 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.110 -8.093 -9.463 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.745 -7.832 -11.157 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.349 -10.584 -8.888 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.007 -12.884 -10.020 1.00 0.00 H new ATOM 0 HE3 TRP A 29 5.270 -8.951 -13.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.991 -13.825 -12.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 4.647 -10.607 -14.966 1.00 0.00 H new ATOM 0 HH2 TRP A 29 4.992 -13.014 -14.573 1.00 0.00 H new ATOM 408 N PHE A 30 8.081 -5.669 -12.074 1.00 0.00 N ATOM 409 CA PHE A 30 8.000 -4.258 -12.480 1.00 0.00 C ATOM 410 C PHE A 30 7.016 -4.123 -13.645 1.00 0.00 C ATOM 411 O PHE A 30 6.866 -5.047 -14.437 1.00 0.00 O ATOM 412 CB PHE A 30 9.396 -3.724 -12.904 1.00 0.00 C ATOM 413 CG PHE A 30 10.455 -3.771 -11.810 1.00 0.00 C ATOM 414 CD1 PHE A 30 10.568 -2.741 -10.876 1.00 0.00 C ATOM 415 CD2 PHE A 30 11.335 -4.847 -11.712 1.00 0.00 C ATOM 416 CE1 PHE A 30 11.537 -2.779 -9.890 1.00 0.00 C ATOM 417 CE2 PHE A 30 12.304 -4.884 -10.726 1.00 0.00 C ATOM 418 CZ PHE A 30 12.399 -3.856 -9.811 1.00 0.00 C ATOM 0 H PHE A 30 8.458 -6.280 -12.799 1.00 0.00 H new ATOM 0 HA PHE A 30 7.652 -3.668 -11.632 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.748 -4.304 -13.757 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.288 -2.693 -13.242 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.889 -1.902 -10.924 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.259 -5.663 -12.415 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.620 -1.967 -9.182 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.987 -5.719 -10.672 1.00 0.00 H new ATOM 0 HZ PHE A 30 13.147 -3.893 -9.033 1.00 0.00 H new ATOM 428 N HIS A 31 6.333 -2.969 -13.730 1.00 0.00 N ATOM 429 CA HIS A 31 5.574 -2.594 -14.942 1.00 0.00 C ATOM 430 C HIS A 31 6.596 -2.291 -16.057 1.00 0.00 C ATOM 431 O HIS A 31 7.689 -1.777 -15.773 1.00 0.00 O ATOM 432 CB HIS A 31 4.574 -1.392 -14.707 1.00 0.00 C ATOM 433 CG HIS A 31 4.572 -0.820 -13.313 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.394 -1.578 -12.183 1.00 0.00 N ATOM 435 CD2 HIS A 31 4.965 0.390 -12.891 1.00 0.00 C ATOM 436 CE1 HIS A 31 4.737 -0.820 -11.138 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.112 0.398 -11.517 1.00 0.00 N ATOM 0 H HIS A 31 6.289 -2.280 -12.979 1.00 0.00 H new ATOM 0 HA HIS A 31 4.931 -3.425 -15.232 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.819 -0.595 -15.409 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.565 -1.728 -14.946 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.061 -2.542 -12.148 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.142 1.239 -13.534 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.713 -1.155 -10.112 1.00 0.00 H new ATOM 445 N GLN A 32 6.270 -2.650 -17.302 1.00 0.00 N ATOM 446 CA GLN A 32 7.159 -2.424 -18.454 1.00 0.00 C ATOM 447 C GLN A 32 7.519 -0.930 -18.609 1.00 0.00 C ATOM 448 O GLN A 32 8.673 -0.590 -18.881 1.00 0.00 O ATOM 449 CB GLN A 32 6.506 -2.969 -19.747 1.00 0.00 C ATOM 450 CG GLN A 32 6.404 -4.512 -19.803 1.00 0.00 C ATOM 451 CD GLN A 32 5.969 -5.081 -21.161 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.362 -4.434 -22.260 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 5.306 -6.119 -21.225 1.00 0.00 N flip ATOM 0 H GLN A 32 5.389 -3.103 -17.543 1.00 0.00 H new ATOM 0 HA GLN A 32 8.088 -2.965 -18.274 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.506 -2.546 -19.842 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.081 -2.622 -20.605 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.374 -4.936 -19.541 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.696 -4.843 -19.043 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.018 -6.594 -20.369 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.045 -6.502 -22.134 1.00 0.00 H new ATOM 462 N VAL A 33 6.524 -0.056 -18.398 1.00 0.00 N ATOM 463 CA VAL A 33 6.701 1.409 -18.488 1.00 0.00 C ATOM 464 C VAL A 33 7.519 1.982 -17.301 1.00 0.00 C ATOM 465 O VAL A 33 8.090 3.075 -17.407 1.00 0.00 O ATOM 466 CB VAL A 33 5.321 2.139 -18.596 1.00 0.00 C ATOM 467 CG1 VAL A 33 4.564 1.690 -19.867 1.00 0.00 C ATOM 468 CG2 VAL A 33 4.458 1.921 -17.318 1.00 0.00 C ATOM 0 H VAL A 33 5.574 -0.340 -18.160 1.00 0.00 H new ATOM 0 HA VAL A 33 7.271 1.595 -19.398 1.00 0.00 H new ATOM 0 HB VAL A 33 5.514 3.209 -18.676 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.607 2.209 -19.923 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.159 1.929 -20.748 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.391 0.615 -19.827 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.507 2.442 -17.428 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.274 0.855 -17.180 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.988 2.313 -16.450 1.00 0.00 H new ATOM 478 N CYS A 34 7.535 1.246 -16.169 1.00 0.00 N ATOM 479 CA CYS A 34 8.330 1.608 -14.960 1.00 0.00 C ATOM 480 C CYS A 34 9.829 1.662 -15.282 1.00 0.00 C ATOM 481 O CYS A 34 10.527 2.616 -14.933 1.00 0.00 O ATOM 482 CB CYS A 34 8.103 0.553 -13.850 1.00 0.00 C ATOM 483 SG CYS A 34 8.571 1.062 -12.173 1.00 0.00 S ATOM 0 H CYS A 34 7.000 0.384 -16.060 1.00 0.00 H new ATOM 0 HA CYS A 34 8.001 2.591 -14.624 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.048 0.279 -13.845 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.665 -0.345 -14.107 1.00 0.00 H new ATOM 488 N VAL A 35 10.284 0.620 -15.992 1.00 0.00 N ATOM 489 CA VAL A 35 11.712 0.311 -16.176 1.00 0.00 C ATOM 490 C VAL A 35 12.128 0.350 -17.659 1.00 0.00 C ATOM 491 O VAL A 35 13.233 -0.088 -18.009 1.00 0.00 O ATOM 492 CB VAL A 35 12.027 -1.089 -15.532 1.00 0.00 C ATOM 493 CG1 VAL A 35 11.947 -1.019 -13.984 1.00 0.00 C ATOM 494 CG2 VAL A 35 11.078 -2.188 -16.084 1.00 0.00 C ATOM 0 H VAL A 35 9.664 -0.041 -16.461 1.00 0.00 H new ATOM 0 HA VAL A 35 12.298 1.080 -15.673 1.00 0.00 H new ATOM 0 HB VAL A 35 13.047 -1.358 -15.807 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.169 -2.000 -13.563 1.00 0.00 H new ATOM 0 HG12 VAL A 35 12.672 -0.293 -13.615 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.944 -0.715 -13.685 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.320 -3.144 -15.620 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.045 -1.925 -15.856 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.202 -2.267 -17.164 1.00 0.00 H new ATOM 504 N GLY A 36 11.230 0.871 -18.524 1.00 0.00 N ATOM 505 CA GLY A 36 11.527 1.087 -19.948 1.00 0.00 C ATOM 506 C GLY A 36 11.620 -0.194 -20.777 1.00 0.00 C ATOM 507 O GLY A 36 12.171 -0.179 -21.883 1.00 0.00 O ATOM 0 H GLY A 36 10.287 1.150 -18.253 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.754 1.726 -20.375 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.469 1.628 -20.032 1.00 0.00 H new ATOM 511 N VAL A 37 11.084 -1.305 -20.244 1.00 0.00 N ATOM 512 CA VAL A 37 11.010 -2.580 -20.972 1.00 0.00 C ATOM 513 C VAL A 37 9.963 -2.485 -22.092 1.00 0.00 C ATOM 514 O VAL A 37 8.767 -2.356 -21.835 1.00 0.00 O ATOM 515 CB VAL A 37 10.698 -3.781 -20.002 1.00 0.00 C ATOM 516 CG1 VAL A 37 10.358 -5.091 -20.758 1.00 0.00 C ATOM 517 CG2 VAL A 37 11.883 -4.015 -19.045 1.00 0.00 C ATOM 0 H VAL A 37 10.693 -1.343 -19.303 1.00 0.00 H new ATOM 0 HA VAL A 37 11.984 -2.776 -21.421 1.00 0.00 H new ATOM 0 HB VAL A 37 9.812 -3.503 -19.430 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.152 -5.883 -20.038 1.00 0.00 H new ATOM 0 HG12 VAL A 37 9.480 -4.932 -21.384 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.203 -5.380 -21.384 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.655 -4.848 -18.380 1.00 0.00 H new ATOM 0 HG22 VAL A 37 12.777 -4.247 -19.623 1.00 0.00 H new ATOM 0 HG23 VAL A 37 12.056 -3.116 -18.454 1.00 0.00 H new ATOM 527 N SER A 38 10.451 -2.493 -23.334 1.00 0.00 N ATOM 528 CA SER A 38 9.610 -2.535 -24.540 1.00 0.00 C ATOM 529 C SER A 38 8.991 -3.942 -24.699 1.00 0.00 C ATOM 530 O SER A 38 9.512 -4.903 -24.120 1.00 0.00 O ATOM 531 CB SER A 38 10.488 -2.188 -25.763 1.00 0.00 C ATOM 532 OG SER A 38 11.211 -0.991 -25.539 1.00 0.00 O ATOM 0 H SER A 38 11.450 -2.470 -23.537 1.00 0.00 H new ATOM 0 HA SER A 38 8.798 -1.813 -24.458 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.181 -3.005 -25.962 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.861 -2.079 -26.648 1.00 0.00 H new ATOM 0 HG SER A 38 11.762 -0.790 -26.324 1.00 0.00 H new ATOM 538 N PRO A 39 7.850 -4.095 -25.456 1.00 0.00 N ATOM 539 CA PRO A 39 7.320 -5.427 -25.855 1.00 0.00 C ATOM 540 C PRO A 39 8.403 -6.365 -26.456 1.00 0.00 C ATOM 541 O PRO A 39 8.370 -7.577 -26.223 1.00 0.00 O ATOM 542 CB PRO A 39 6.240 -5.073 -26.905 1.00 0.00 C ATOM 543 CG PRO A 39 5.733 -3.739 -26.460 1.00 0.00 C ATOM 544 CD PRO A 39 6.945 -3.000 -25.924 1.00 0.00 C ATOM 0 HA PRO A 39 6.939 -5.985 -25.000 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.659 -5.027 -27.910 1.00 0.00 H new ATOM 0 HB3 PRO A 39 5.444 -5.817 -26.926 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.278 -3.196 -27.289 1.00 0.00 H new ATOM 0 HG3 PRO A 39 4.968 -3.847 -25.691 1.00 0.00 H new ATOM 0 HD2 PRO A 39 7.417 -2.393 -26.696 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.676 -2.327 -25.110 1.00 0.00 H new ATOM 552 N GLU A 40 9.372 -5.777 -27.199 1.00 0.00 N ATOM 553 CA GLU A 40 10.515 -6.519 -27.772 1.00 0.00 C ATOM 554 C GLU A 40 11.466 -7.020 -26.670 1.00 0.00 C ATOM 555 O GLU A 40 11.954 -8.152 -26.733 1.00 0.00 O ATOM 556 CB GLU A 40 11.310 -5.640 -28.786 1.00 0.00 C ATOM 557 CG GLU A 40 12.477 -6.379 -29.487 1.00 0.00 C ATOM 558 CD GLU A 40 13.339 -5.469 -30.382 1.00 0.00 C ATOM 559 OE1 GLU A 40 13.007 -5.290 -31.572 1.00 0.00 O ATOM 560 OE2 GLU A 40 14.365 -4.943 -29.902 1.00 0.00 O ATOM 0 H GLU A 40 9.381 -4.780 -27.415 1.00 0.00 H new ATOM 0 HA GLU A 40 10.103 -7.380 -28.299 1.00 0.00 H new ATOM 0 HB2 GLU A 40 10.622 -5.268 -29.545 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.707 -4.770 -28.263 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.113 -6.836 -28.729 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.071 -7.189 -30.092 1.00 0.00 H new ATOM 567 N MET A 41 11.730 -6.158 -25.665 1.00 0.00 N ATOM 568 CA MET A 41 12.638 -6.485 -24.542 1.00 0.00 C ATOM 569 C MET A 41 12.057 -7.646 -23.707 1.00 0.00 C ATOM 570 O MET A 41 12.784 -8.567 -23.310 1.00 0.00 O ATOM 571 CB MET A 41 12.878 -5.234 -23.652 1.00 0.00 C ATOM 572 CG MET A 41 13.595 -4.064 -24.349 1.00 0.00 C ATOM 573 SD MET A 41 13.786 -2.612 -23.283 1.00 0.00 S ATOM 574 CE MET A 41 14.764 -3.254 -21.920 1.00 0.00 C ATOM 0 H MET A 41 11.325 -5.224 -25.608 1.00 0.00 H new ATOM 0 HA MET A 41 13.598 -6.800 -24.950 1.00 0.00 H new ATOM 0 HB2 MET A 41 11.916 -4.881 -23.282 1.00 0.00 H new ATOM 0 HB3 MET A 41 13.464 -5.533 -22.783 1.00 0.00 H new ATOM 0 HG2 MET A 41 14.579 -4.395 -24.682 1.00 0.00 H new ATOM 0 HG3 MET A 41 13.035 -3.782 -25.241 1.00 0.00 H new ATOM 0 HE1 MET A 41 15.083 -2.430 -21.282 1.00 0.00 H new ATOM 0 HE2 MET A 41 14.163 -3.952 -21.338 1.00 0.00 H new ATOM 0 HE3 MET A 41 15.640 -3.770 -22.312 1.00 0.00 H new ATOM 584 N ALA A 42 10.729 -7.595 -23.489 1.00 0.00 N ATOM 585 CA ALA A 42 9.974 -8.646 -22.779 1.00 0.00 C ATOM 586 C ALA A 42 9.885 -9.939 -23.627 1.00 0.00 C ATOM 587 O ALA A 42 9.833 -11.048 -23.083 1.00 0.00 O ATOM 588 CB ALA A 42 8.569 -8.124 -22.414 1.00 0.00 C ATOM 0 H ALA A 42 10.146 -6.819 -23.802 1.00 0.00 H new ATOM 0 HA ALA A 42 10.504 -8.896 -21.860 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.016 -8.904 -21.890 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.662 -7.250 -21.770 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.035 -7.849 -23.324 1.00 0.00 H new ATOM 594 N GLU A 43 9.873 -9.771 -24.968 1.00 0.00 N ATOM 595 CA GLU A 43 9.811 -10.891 -25.934 1.00 0.00 C ATOM 596 C GLU A 43 11.160 -11.642 -25.999 1.00 0.00 C ATOM 597 O GLU A 43 11.198 -12.869 -26.159 1.00 0.00 O ATOM 598 CB GLU A 43 9.445 -10.350 -27.345 1.00 0.00 C ATOM 599 CG GLU A 43 9.127 -11.429 -28.396 1.00 0.00 C ATOM 600 CD GLU A 43 7.831 -12.202 -28.090 1.00 0.00 C ATOM 601 OE1 GLU A 43 6.734 -11.681 -28.393 1.00 0.00 O ATOM 602 OE2 GLU A 43 7.896 -13.322 -27.533 1.00 0.00 O ATOM 0 H GLU A 43 9.906 -8.853 -25.412 1.00 0.00 H new ATOM 0 HA GLU A 43 9.044 -11.589 -25.599 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.582 -9.690 -27.252 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.273 -9.742 -27.710 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.041 -10.960 -29.376 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.959 -12.132 -28.451 1.00 0.00 H new ATOM 609 N LYS A 44 12.261 -10.871 -25.875 1.00 0.00 N ATOM 610 CA LYS A 44 13.642 -11.380 -25.994 1.00 0.00 C ATOM 611 C LYS A 44 13.983 -12.230 -24.747 1.00 0.00 C ATOM 612 O LYS A 44 14.413 -13.392 -24.868 1.00 0.00 O ATOM 613 CB LYS A 44 14.620 -10.164 -26.197 1.00 0.00 C ATOM 614 CG LYS A 44 16.072 -10.496 -26.661 1.00 0.00 C ATOM 615 CD LYS A 44 17.000 -10.979 -25.518 1.00 0.00 C ATOM 616 CE LYS A 44 18.428 -11.308 -25.984 1.00 0.00 C ATOM 617 NZ LYS A 44 19.268 -11.785 -24.852 1.00 0.00 N ATOM 0 H LYS A 44 12.215 -9.869 -25.688 1.00 0.00 H new ATOM 0 HA LYS A 44 13.749 -12.031 -26.862 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.176 -9.490 -26.929 1.00 0.00 H new ATOM 0 HB3 LYS A 44 14.681 -9.617 -25.256 1.00 0.00 H new ATOM 0 HG2 LYS A 44 16.030 -11.266 -27.432 1.00 0.00 H new ATOM 0 HG3 LYS A 44 16.508 -9.609 -27.120 1.00 0.00 H new ATOM 0 HD2 LYS A 44 17.046 -10.209 -24.748 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.564 -11.865 -25.057 1.00 0.00 H new ATOM 0 HE2 LYS A 44 18.393 -12.072 -26.761 1.00 0.00 H new ATOM 0 HE3 LYS A 44 18.881 -10.422 -26.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 20.268 -11.584 -25.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.985 -11.295 -23.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.138 -12.810 -24.731 1.00 0.00 H new ATOM 631 N GLU A 45 13.762 -11.633 -23.560 1.00 0.00 N ATOM 632 CA GLU A 45 14.005 -12.284 -22.260 1.00 0.00 C ATOM 633 C GLU A 45 13.287 -11.494 -21.150 1.00 0.00 C ATOM 634 O GLU A 45 12.398 -10.683 -21.430 1.00 0.00 O ATOM 635 CB GLU A 45 15.544 -12.390 -21.990 1.00 0.00 C ATOM 636 CG GLU A 45 16.272 -11.037 -21.837 1.00 0.00 C ATOM 637 CD GLU A 45 17.795 -11.177 -21.612 1.00 0.00 C ATOM 638 OE1 GLU A 45 18.206 -11.951 -20.717 1.00 0.00 O ATOM 639 OE2 GLU A 45 18.587 -10.539 -22.344 1.00 0.00 O ATOM 0 H GLU A 45 13.408 -10.680 -23.477 1.00 0.00 H new ATOM 0 HA GLU A 45 13.603 -13.297 -22.273 1.00 0.00 H new ATOM 0 HB2 GLU A 45 15.700 -12.974 -21.083 1.00 0.00 H new ATOM 0 HB3 GLU A 45 16.004 -12.943 -22.809 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.099 -10.437 -22.731 1.00 0.00 H new ATOM 0 HG3 GLU A 45 15.838 -10.493 -20.998 1.00 0.00 H new ATOM 646 N ASP A 46 13.654 -11.763 -19.894 1.00 0.00 N ATOM 647 CA ASP A 46 13.153 -11.008 -18.724 1.00 0.00 C ATOM 648 C ASP A 46 13.986 -9.737 -18.482 1.00 0.00 C ATOM 649 O ASP A 46 15.002 -9.506 -19.143 1.00 0.00 O ATOM 650 CB ASP A 46 13.173 -11.915 -17.460 1.00 0.00 C ATOM 651 CG ASP A 46 12.073 -12.993 -17.479 1.00 0.00 C ATOM 652 OD1 ASP A 46 12.108 -13.893 -18.356 1.00 0.00 O ATOM 653 OD2 ASP A 46 11.172 -12.947 -16.620 1.00 0.00 O ATOM 0 H ASP A 46 14.306 -12.509 -19.651 1.00 0.00 H new ATOM 0 HA ASP A 46 12.128 -10.701 -18.930 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.147 -12.398 -17.381 1.00 0.00 H new ATOM 0 HB3 ASP A 46 13.052 -11.295 -16.572 1.00 0.00 H new ATOM 658 N TYR A 47 13.529 -8.921 -17.523 1.00 0.00 N ATOM 659 CA TYR A 47 14.219 -7.694 -17.109 1.00 0.00 C ATOM 660 C TYR A 47 15.302 -8.015 -16.056 1.00 0.00 C ATOM 661 O TYR A 47 15.090 -8.837 -15.158 1.00 0.00 O ATOM 662 CB TYR A 47 13.183 -6.672 -16.552 1.00 0.00 C ATOM 663 CG TYR A 47 13.799 -5.402 -15.944 1.00 0.00 C ATOM 664 CD1 TYR A 47 14.585 -4.532 -16.712 1.00 0.00 C ATOM 665 CD2 TYR A 47 13.612 -5.084 -14.598 1.00 0.00 C ATOM 666 CE1 TYR A 47 15.161 -3.407 -16.153 1.00 0.00 C ATOM 667 CE2 TYR A 47 14.182 -3.960 -14.043 1.00 0.00 C ATOM 668 CZ TYR A 47 14.955 -3.126 -14.821 1.00 0.00 C ATOM 669 OH TYR A 47 15.525 -2.007 -14.260 1.00 0.00 O ATOM 0 H TYR A 47 12.665 -9.095 -17.010 1.00 0.00 H new ATOM 0 HA TYR A 47 14.714 -7.251 -17.973 1.00 0.00 H new ATOM 0 HB2 TYR A 47 12.509 -6.383 -17.358 1.00 0.00 H new ATOM 0 HB3 TYR A 47 12.578 -7.166 -15.792 1.00 0.00 H new ATOM 0 HD1 TYR A 47 14.743 -4.745 -17.759 1.00 0.00 H new ATOM 0 HD2 TYR A 47 13.009 -5.732 -13.980 1.00 0.00 H new ATOM 0 HE1 TYR A 47 15.770 -2.751 -16.758 1.00 0.00 H new ATOM 0 HE2 TYR A 47 14.023 -3.732 -12.999 1.00 0.00 H new ATOM 0 HH TYR A 47 15.280 -1.955 -13.313 1.00 0.00 H new ATOM 679 N ILE A 48 16.475 -7.375 -16.197 1.00 0.00 N ATOM 680 CA ILE A 48 17.552 -7.434 -15.200 1.00 0.00 C ATOM 681 C ILE A 48 17.751 -6.010 -14.626 1.00 0.00 C ATOM 682 O ILE A 48 18.080 -5.086 -15.370 1.00 0.00 O ATOM 683 CB ILE A 48 18.916 -7.987 -15.799 1.00 0.00 C ATOM 684 CG1 ILE A 48 18.797 -9.468 -16.336 1.00 0.00 C ATOM 685 CG2 ILE A 48 20.053 -7.892 -14.755 1.00 0.00 C ATOM 686 CD1 ILE A 48 18.106 -9.637 -17.686 1.00 0.00 C ATOM 0 H ILE A 48 16.702 -6.801 -17.009 1.00 0.00 H new ATOM 0 HA ILE A 48 17.262 -8.134 -14.416 1.00 0.00 H new ATOM 0 HB ILE A 48 19.154 -7.353 -16.653 1.00 0.00 H new ATOM 0 HG12 ILE A 48 19.800 -9.889 -16.408 1.00 0.00 H new ATOM 0 HG13 ILE A 48 18.256 -10.059 -15.597 1.00 0.00 H new ATOM 0 HG21 ILE A 48 20.977 -8.276 -15.187 1.00 0.00 H new ATOM 0 HG22 ILE A 48 20.194 -6.851 -14.464 1.00 0.00 H new ATOM 0 HG23 ILE A 48 19.791 -8.482 -13.877 1.00 0.00 H new ATOM 0 HD11 ILE A 48 18.082 -10.694 -17.953 1.00 0.00 H new ATOM 0 HD12 ILE A 48 17.087 -9.256 -17.623 1.00 0.00 H new ATOM 0 HD13 ILE A 48 18.655 -9.083 -18.447 1.00 0.00 H new ATOM 698 N CYS A 49 17.509 -5.840 -13.305 1.00 0.00 N ATOM 699 CA CYS A 49 17.681 -4.538 -12.601 1.00 0.00 C ATOM 700 C CYS A 49 19.116 -4.397 -12.064 1.00 0.00 C ATOM 701 O CYS A 49 19.865 -5.375 -12.048 1.00 0.00 O ATOM 702 CB CYS A 49 16.657 -4.407 -11.439 1.00 0.00 C ATOM 703 SG CYS A 49 16.913 -5.573 -10.049 1.00 0.00 S ATOM 0 H CYS A 49 17.191 -6.594 -12.696 1.00 0.00 H new ATOM 0 HA CYS A 49 17.499 -3.737 -13.317 1.00 0.00 H new ATOM 0 HB2 CYS A 49 16.697 -3.389 -11.052 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.654 -4.556 -11.839 1.00 0.00 H new ATOM 708 N VAL A 50 19.488 -3.180 -11.606 1.00 0.00 N ATOM 709 CA VAL A 50 20.845 -2.886 -11.090 1.00 0.00 C ATOM 710 C VAL A 50 21.142 -3.654 -9.779 1.00 0.00 C ATOM 711 O VAL A 50 22.298 -3.979 -9.495 1.00 0.00 O ATOM 712 CB VAL A 50 21.069 -1.334 -10.904 1.00 0.00 C ATOM 713 CG1 VAL A 50 20.091 -0.733 -9.869 1.00 0.00 C ATOM 714 CG2 VAL A 50 22.545 -1.006 -10.550 1.00 0.00 C ATOM 0 H VAL A 50 18.859 -2.377 -11.584 1.00 0.00 H new ATOM 0 HA VAL A 50 21.554 -3.237 -11.840 1.00 0.00 H new ATOM 0 HB VAL A 50 20.853 -0.863 -11.863 1.00 0.00 H new ATOM 0 HG11 VAL A 50 20.278 0.336 -9.770 1.00 0.00 H new ATOM 0 HG12 VAL A 50 19.065 -0.893 -10.202 1.00 0.00 H new ATOM 0 HG13 VAL A 50 20.239 -1.218 -8.904 1.00 0.00 H new ATOM 0 HG21 VAL A 50 22.660 0.071 -10.430 1.00 0.00 H new ATOM 0 HG22 VAL A 50 22.816 -1.506 -9.620 1.00 0.00 H new ATOM 0 HG23 VAL A 50 23.197 -1.353 -11.351 1.00 0.00 H new ATOM 724 N ARG A 51 20.082 -3.962 -9.002 1.00 0.00 N ATOM 725 CA ARG A 51 20.192 -4.829 -7.804 1.00 0.00 C ATOM 726 C ARG A 51 20.605 -6.270 -8.211 1.00 0.00 C ATOM 727 O ARG A 51 21.393 -6.919 -7.513 1.00 0.00 O ATOM 728 CB ARG A 51 18.857 -4.823 -7.012 1.00 0.00 C ATOM 729 CG ARG A 51 18.487 -3.436 -6.431 1.00 0.00 C ATOM 730 CD ARG A 51 17.115 -3.409 -5.732 1.00 0.00 C ATOM 731 NE ARG A 51 17.076 -4.237 -4.511 1.00 0.00 N ATOM 732 CZ ARG A 51 15.977 -4.454 -3.767 1.00 0.00 C ATOM 733 NH1 ARG A 51 14.792 -3.964 -4.136 1.00 0.00 N ATOM 734 NH2 ARG A 51 16.073 -5.174 -2.659 1.00 0.00 N ATOM 0 H ARG A 51 19.137 -3.623 -9.182 1.00 0.00 H new ATOM 0 HA ARG A 51 20.971 -4.434 -7.152 1.00 0.00 H new ATOM 0 HB2 ARG A 51 18.054 -5.159 -7.668 1.00 0.00 H new ATOM 0 HB3 ARG A 51 18.925 -5.543 -6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 51 19.255 -3.133 -5.719 1.00 0.00 H new ATOM 0 HG3 ARG A 51 18.490 -2.701 -7.236 1.00 0.00 H new ATOM 0 HD2 ARG A 51 16.864 -2.380 -5.475 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.352 -3.759 -6.427 1.00 0.00 H new ATOM 0 HE ARG A 51 17.946 -4.677 -4.210 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.711 -3.416 -4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 51 13.967 -4.137 -3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 51 16.975 -5.558 -2.377 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.245 -5.344 -2.088 1.00 0.00 H new ATOM 748 N CYS A 52 20.094 -6.737 -9.374 1.00 0.00 N ATOM 749 CA CYS A 52 20.541 -8.003 -10.001 1.00 0.00 C ATOM 750 C CYS A 52 21.997 -7.873 -10.479 1.00 0.00 C ATOM 751 O CYS A 52 22.806 -8.765 -10.271 1.00 0.00 O ATOM 752 CB CYS A 52 19.633 -8.406 -11.185 1.00 0.00 C ATOM 753 SG CYS A 52 18.051 -9.142 -10.711 1.00 0.00 S ATOM 0 H CYS A 52 19.367 -6.252 -9.900 1.00 0.00 H new ATOM 0 HA CYS A 52 20.475 -8.786 -9.246 1.00 0.00 H new ATOM 0 HB2 CYS A 52 19.439 -7.522 -11.793 1.00 0.00 H new ATOM 0 HB3 CYS A 52 20.173 -9.114 -11.814 1.00 0.00 H new ATOM 758 N THR A 53 22.318 -6.731 -11.094 1.00 0.00 N ATOM 759 CA THR A 53 23.636 -6.483 -11.683 1.00 0.00 C ATOM 760 C THR A 53 24.749 -6.534 -10.602 1.00 0.00 C ATOM 761 O THR A 53 25.762 -7.190 -10.795 1.00 0.00 O ATOM 762 CB THR A 53 23.636 -5.117 -12.453 1.00 0.00 C ATOM 763 OG1 THR A 53 22.518 -5.082 -13.359 1.00 0.00 O ATOM 764 CG2 THR A 53 24.922 -4.892 -13.258 1.00 0.00 C ATOM 0 H THR A 53 21.669 -5.951 -11.197 1.00 0.00 H new ATOM 0 HA THR A 53 23.852 -7.274 -12.401 1.00 0.00 H new ATOM 0 HB THR A 53 23.566 -4.327 -11.705 1.00 0.00 H new ATOM 0 HG1 THR A 53 21.682 -5.106 -12.848 1.00 0.00 H new ATOM 0 HG21 THR A 53 24.867 -3.932 -13.770 1.00 0.00 H new ATOM 0 HG22 THR A 53 25.779 -4.895 -12.584 1.00 0.00 H new ATOM 0 HG23 THR A 53 25.036 -5.689 -13.993 1.00 0.00 H new ATOM 772 N VAL A 54 24.516 -5.914 -9.433 1.00 0.00 N ATOM 773 CA VAL A 54 25.473 -5.972 -8.308 1.00 0.00 C ATOM 774 C VAL A 54 25.492 -7.384 -7.656 1.00 0.00 C ATOM 775 O VAL A 54 26.512 -7.803 -7.090 1.00 0.00 O ATOM 776 CB VAL A 54 25.178 -4.852 -7.229 1.00 0.00 C ATOM 777 CG1 VAL A 54 23.852 -5.096 -6.469 1.00 0.00 C ATOM 778 CG2 VAL A 54 26.372 -4.670 -6.258 1.00 0.00 C ATOM 0 H VAL A 54 23.677 -5.368 -9.240 1.00 0.00 H new ATOM 0 HA VAL A 54 26.464 -5.778 -8.718 1.00 0.00 H new ATOM 0 HB VAL A 54 25.053 -3.917 -7.774 1.00 0.00 H new ATOM 0 HG11 VAL A 54 23.698 -4.299 -5.741 1.00 0.00 H new ATOM 0 HG12 VAL A 54 23.023 -5.106 -7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 54 23.900 -6.055 -5.953 1.00 0.00 H new ATOM 0 HG21 VAL A 54 26.135 -3.893 -5.531 1.00 0.00 H new ATOM 0 HG22 VAL A 54 26.564 -5.608 -5.737 1.00 0.00 H new ATOM 0 HG23 VAL A 54 27.259 -4.380 -6.822 1.00 0.00 H new ATOM 788 N LYS A 55 24.362 -8.123 -7.771 1.00 0.00 N ATOM 789 CA LYS A 55 24.237 -9.496 -7.246 1.00 0.00 C ATOM 790 C LYS A 55 25.022 -10.526 -8.096 1.00 0.00 C ATOM 791 O LYS A 55 26.080 -10.989 -7.667 1.00 0.00 O ATOM 792 CB LYS A 55 22.736 -9.927 -7.125 1.00 0.00 C ATOM 793 CG LYS A 55 22.463 -11.402 -6.662 1.00 0.00 C ATOM 794 CD LYS A 55 22.577 -11.661 -5.130 1.00 0.00 C ATOM 795 CE LYS A 55 23.990 -11.498 -4.532 1.00 0.00 C ATOM 796 NZ LYS A 55 24.995 -12.382 -5.185 1.00 0.00 N ATOM 0 H LYS A 55 23.517 -7.782 -8.229 1.00 0.00 H new ATOM 0 HA LYS A 55 24.679 -9.485 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 55 22.244 -9.253 -6.424 1.00 0.00 H new ATOM 0 HB3 LYS A 55 22.260 -9.781 -8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 55 21.462 -11.686 -6.986 1.00 0.00 H new ATOM 0 HG3 LYS A 55 23.163 -12.060 -7.176 1.00 0.00 H new ATOM 0 HD2 LYS A 55 21.902 -10.979 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 55 22.228 -12.673 -4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 55 24.305 -10.460 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 55 23.956 -11.719 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 25.678 -12.715 -4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 24.513 -13.199 -5.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 25.496 -11.850 -5.925 1.00 0.00 H new ATOM 810 N ASP A 56 24.498 -10.889 -9.288 1.00 0.00 N ATOM 811 CA ASP A 56 24.973 -12.070 -10.050 1.00 0.00 C ATOM 812 C ASP A 56 26.009 -11.723 -11.141 1.00 0.00 C ATOM 813 O ASP A 56 26.987 -12.456 -11.309 1.00 0.00 O ATOM 814 CB ASP A 56 23.767 -12.860 -10.653 1.00 0.00 C ATOM 815 CG ASP A 56 22.993 -12.104 -11.748 1.00 0.00 C ATOM 816 OD1 ASP A 56 22.169 -11.236 -11.411 1.00 0.00 O ATOM 817 OD2 ASP A 56 23.208 -12.378 -12.953 1.00 0.00 O ATOM 0 H ASP A 56 23.743 -10.380 -9.746 1.00 0.00 H new ATOM 0 HA ASP A 56 25.493 -12.707 -9.335 1.00 0.00 H new ATOM 0 HB2 ASP A 56 24.135 -13.799 -11.068 1.00 0.00 H new ATOM 0 HB3 ASP A 56 23.077 -13.115 -9.848 1.00 0.00 H new ATOM 822 N ALA A 57 25.808 -10.610 -11.868 1.00 0.00 N ATOM 823 CA ALA A 57 26.628 -10.273 -13.056 1.00 0.00 C ATOM 824 C ALA A 57 26.831 -8.746 -13.182 1.00 0.00 C ATOM 825 O ALA A 57 26.026 -8.064 -13.829 1.00 0.00 O ATOM 826 CB ALA A 57 25.978 -10.862 -14.325 1.00 0.00 C ATOM 0 H ALA A 57 25.084 -9.924 -11.657 1.00 0.00 H new ATOM 0 HA ALA A 57 27.616 -10.717 -12.936 1.00 0.00 H new ATOM 0 HB1 ALA A 57 26.585 -10.611 -15.195 1.00 0.00 H new ATOM 0 HB2 ALA A 57 25.911 -11.946 -14.230 1.00 0.00 H new ATOM 0 HB3 ALA A 57 24.978 -10.446 -14.448 1.00 0.00 H new ATOM 832 N PRO A 58 27.884 -8.172 -12.498 1.00 0.00 N ATOM 833 CA PRO A 58 28.229 -6.726 -12.606 1.00 0.00 C ATOM 834 C PRO A 58 28.584 -6.295 -14.045 1.00 0.00 C ATOM 835 O PRO A 58 29.213 -7.049 -14.793 1.00 0.00 O ATOM 836 CB PRO A 58 29.436 -6.560 -11.636 1.00 0.00 C ATOM 837 CG PRO A 58 29.324 -7.725 -10.694 1.00 0.00 C ATOM 838 CD PRO A 58 28.773 -8.864 -11.522 1.00 0.00 C ATOM 0 HA PRO A 58 27.384 -6.088 -12.347 1.00 0.00 H new ATOM 0 HB2 PRO A 58 30.383 -6.575 -12.175 1.00 0.00 H new ATOM 0 HB3 PRO A 58 29.388 -5.611 -11.102 1.00 0.00 H new ATOM 0 HG2 PRO A 58 30.295 -7.982 -10.271 1.00 0.00 H new ATOM 0 HG3 PRO A 58 28.664 -7.492 -9.859 1.00 0.00 H new ATOM 0 HD2 PRO A 58 29.566 -9.419 -12.022 1.00 0.00 H new ATOM 0 HD3 PRO A 58 28.222 -9.578 -10.910 1.00 0.00 H new ATOM 846 N SER A 59 28.188 -5.062 -14.408 1.00 0.00 N ATOM 847 CA SER A 59 28.482 -4.453 -15.719 1.00 0.00 C ATOM 848 C SER A 59 29.837 -3.692 -15.645 1.00 0.00 C ATOM 849 O SER A 59 29.983 -2.595 -16.185 1.00 0.00 O ATOM 850 CB SER A 59 27.289 -3.524 -16.098 1.00 0.00 C ATOM 851 OG SER A 59 27.438 -2.941 -17.383 1.00 0.00 O ATOM 0 H SER A 59 27.649 -4.453 -13.793 1.00 0.00 H new ATOM 0 HA SER A 59 28.587 -5.208 -16.498 1.00 0.00 H new ATOM 0 HB2 SER A 59 26.363 -4.098 -16.069 1.00 0.00 H new ATOM 0 HB3 SER A 59 27.198 -2.734 -15.353 1.00 0.00 H new ATOM 0 HG SER A 59 28.304 -2.485 -17.437 1.00 0.00 H new ATOM 857 N ARG A 60 30.813 -4.309 -14.924 1.00 0.00 N ATOM 858 CA ARG A 60 32.196 -3.798 -14.712 1.00 0.00 C ATOM 859 C ARG A 60 32.275 -2.538 -13.805 1.00 0.00 C ATOM 860 O ARG A 60 33.371 -2.162 -13.375 1.00 0.00 O ATOM 861 CB ARG A 60 32.942 -3.576 -16.064 1.00 0.00 C ATOM 862 CG ARG A 60 33.157 -4.870 -16.887 1.00 0.00 C ATOM 863 CD ARG A 60 34.055 -4.647 -18.120 1.00 0.00 C ATOM 864 NE ARG A 60 34.352 -5.908 -18.829 1.00 0.00 N ATOM 865 CZ ARG A 60 35.364 -6.747 -18.540 1.00 0.00 C ATOM 866 NH1 ARG A 60 36.173 -6.525 -17.504 1.00 0.00 N ATOM 867 NH2 ARG A 60 35.547 -7.824 -19.285 1.00 0.00 N ATOM 0 H ARG A 60 30.654 -5.203 -14.460 1.00 0.00 H new ATOM 0 HA ARG A 60 32.712 -4.585 -14.163 1.00 0.00 H new ATOM 0 HB2 ARG A 60 32.377 -2.865 -16.666 1.00 0.00 H new ATOM 0 HB3 ARG A 60 33.912 -3.122 -15.861 1.00 0.00 H new ATOM 0 HG2 ARG A 60 33.605 -5.632 -16.249 1.00 0.00 H new ATOM 0 HG3 ARG A 60 32.190 -5.255 -17.211 1.00 0.00 H new ATOM 0 HD2 ARG A 60 33.565 -3.954 -18.804 1.00 0.00 H new ATOM 0 HD3 ARG A 60 34.989 -4.179 -17.808 1.00 0.00 H new ATOM 0 HE ARG A 60 33.739 -6.165 -19.603 1.00 0.00 H new ATOM 0 HH11 ARG A 60 36.031 -5.706 -16.912 1.00 0.00 H new ATOM 0 HH12 ARG A 60 36.934 -7.174 -17.303 1.00 0.00 H new ATOM 0 HH21 ARG A 60 34.924 -8.013 -20.070 1.00 0.00 H new ATOM 0 HH22 ARG A 60 36.311 -8.466 -19.074 1.00 0.00 H new ATOM 881 N LYS A 61 31.127 -1.917 -13.496 1.00 0.00 N ATOM 882 CA LYS A 61 31.058 -0.707 -12.656 1.00 0.00 C ATOM 883 C LYS A 61 29.615 -0.554 -12.097 1.00 0.00 C ATOM 884 O LYS A 61 29.360 -1.019 -10.966 1.00 0.00 O ATOM 885 CB LYS A 61 31.554 0.559 -13.445 1.00 0.00 C ATOM 886 CG LYS A 61 30.989 0.711 -14.879 1.00 0.00 C ATOM 887 CD LYS A 61 31.390 2.048 -15.544 1.00 0.00 C ATOM 888 CE LYS A 61 30.748 2.242 -16.927 1.00 0.00 C ATOM 889 NZ LYS A 61 29.268 2.132 -16.880 1.00 0.00 N ATOM 890 OXT LYS A 61 28.729 -0.019 -12.797 1.00 0.00 O ATOM 0 H LYS A 61 30.216 -2.239 -13.822 1.00 0.00 H new ATOM 0 HA LYS A 61 31.733 -0.806 -11.806 1.00 0.00 H new ATOM 0 HB2 LYS A 61 31.291 1.449 -12.873 1.00 0.00 H new ATOM 0 HB3 LYS A 61 32.642 0.527 -13.503 1.00 0.00 H new ATOM 0 HG2 LYS A 61 31.344 -0.116 -15.494 1.00 0.00 H new ATOM 0 HG3 LYS A 61 29.902 0.639 -14.845 1.00 0.00 H new ATOM 0 HD2 LYS A 61 31.099 2.873 -14.894 1.00 0.00 H new ATOM 0 HD3 LYS A 61 32.475 2.088 -15.643 1.00 0.00 H new ATOM 0 HE2 LYS A 61 31.025 3.220 -17.320 1.00 0.00 H new ATOM 0 HE3 LYS A 61 31.144 1.497 -17.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 28.864 2.498 -17.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 28.998 1.135 -16.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 28.904 2.686 -16.079 1.00 0.00 H new TER 904 LYS A 61 HETATM 905 ZN ZN A 101 6.784 1.349 -10.677 1.00 0.00 ZN HETATM 906 ZN ZN A 102 16.213 -7.758 -10.474 1.00 0.00 ZN