USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 37 HIS HD1 : A 37 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0554 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 22:sc= 0.819 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0297 X(o=-0.03,f=-0.052) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 19 SER OG : rot -51:sc= 0.0785 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.792 K(o=0.79,f=-0.03) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 74:sc= 0.819 USER MOD Single : A 39 HIS : no HD1:sc= -0.328 X(o=-0.33,f=0.05) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.770 -23.436 12.855 1.00 0.00 N ATOM 2 CA GLY A 1 -1.086 -22.055 13.169 1.00 0.00 C ATOM 3 C GLY A 1 -1.533 -21.271 11.952 1.00 0.00 C ATOM 4 O GLY A 1 -1.320 -21.698 10.817 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.473 -24.062 13.297 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.787 -23.570 11.824 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.177 -23.667 13.218 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.872 -22.028 13.923 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.210 -21.575 13.605 1.00 0.00 H new ATOM 8 N SER A 2 -2.155 -20.120 12.186 1.00 0.00 N ATOM 9 CA SER A 2 -2.637 -19.276 11.100 1.00 0.00 C ATOM 10 C SER A 2 -1.974 -17.903 11.142 1.00 0.00 C ATOM 11 O SER A 2 -1.246 -17.581 12.081 1.00 0.00 O ATOM 12 CB SER A 2 -4.157 -19.123 11.181 1.00 0.00 C ATOM 13 OG SER A 2 -4.557 -18.672 12.464 1.00 0.00 O ATOM 0 H SER A 2 -2.337 -19.751 13.119 1.00 0.00 H new ATOM 0 HA SER A 2 -2.376 -19.757 10.157 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.495 -18.417 10.422 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.634 -20.079 10.963 1.00 0.00 H new ATOM 0 HG SER A 2 -5.532 -18.581 12.489 1.00 0.00 H new ATOM 19 N SER A 3 -2.230 -17.097 10.117 1.00 0.00 N ATOM 20 CA SER A 3 -1.655 -15.759 10.033 1.00 0.00 C ATOM 21 C SER A 3 -2.748 -14.708 9.858 1.00 0.00 C ATOM 22 O SER A 3 -3.903 -15.036 9.594 1.00 0.00 O ATOM 23 CB SER A 3 -0.664 -15.679 8.871 1.00 0.00 C ATOM 24 OG SER A 3 0.644 -16.027 9.292 1.00 0.00 O ATOM 0 H SER A 3 -2.832 -17.347 9.333 1.00 0.00 H new ATOM 0 HA SER A 3 -1.127 -15.558 10.965 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.982 -16.348 8.071 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.661 -14.669 8.460 1.00 0.00 H new ATOM 0 HG SER A 3 1.259 -15.970 8.531 1.00 0.00 H new ATOM 30 N GLY A 4 -2.371 -13.442 10.009 1.00 0.00 N ATOM 31 CA GLY A 4 -3.329 -12.361 9.865 1.00 0.00 C ATOM 32 C GLY A 4 -3.723 -12.125 8.420 1.00 0.00 C ATOM 33 O GLY A 4 -3.302 -11.144 7.807 1.00 0.00 O ATOM 0 H GLY A 4 -1.420 -13.146 10.228 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.221 -12.589 10.449 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.904 -11.446 10.277 1.00 0.00 H new ATOM 37 N SER A 5 -4.533 -13.026 7.874 1.00 0.00 N ATOM 38 CA SER A 5 -4.979 -12.914 6.490 1.00 0.00 C ATOM 39 C SER A 5 -5.693 -11.586 6.256 1.00 0.00 C ATOM 40 O SER A 5 -6.181 -10.957 7.194 1.00 0.00 O ATOM 41 CB SER A 5 -5.910 -14.076 6.137 1.00 0.00 C ATOM 42 OG SER A 5 -5.171 -15.243 5.821 1.00 0.00 O ATOM 0 H SER A 5 -4.894 -13.842 8.369 1.00 0.00 H new ATOM 0 HA SER A 5 -4.101 -12.953 5.846 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.577 -14.280 6.975 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.538 -13.799 5.290 1.00 0.00 H new ATOM 0 HG SER A 5 -5.788 -15.972 5.601 1.00 0.00 H new ATOM 48 N SER A 6 -5.749 -11.166 4.996 1.00 0.00 N ATOM 49 CA SER A 6 -6.399 -9.911 4.637 1.00 0.00 C ATOM 50 C SER A 6 -7.648 -9.686 5.482 1.00 0.00 C ATOM 51 O SER A 6 -8.598 -10.466 5.427 1.00 0.00 O ATOM 52 CB SER A 6 -6.766 -9.910 3.151 1.00 0.00 C ATOM 53 OG SER A 6 -7.818 -10.821 2.886 1.00 0.00 O ATOM 0 H SER A 6 -5.352 -11.676 4.207 1.00 0.00 H new ATOM 0 HA SER A 6 -5.699 -9.098 4.831 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.064 -8.907 2.847 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.892 -10.176 2.557 1.00 0.00 H new ATOM 0 HG SER A 6 -8.312 -10.999 3.713 1.00 0.00 H new ATOM 59 N GLY A 7 -7.640 -8.611 6.265 1.00 0.00 N ATOM 60 CA GLY A 7 -8.777 -8.300 7.111 1.00 0.00 C ATOM 61 C GLY A 7 -8.399 -8.197 8.575 1.00 0.00 C ATOM 62 O GLY A 7 -7.731 -9.079 9.114 1.00 0.00 O ATOM 0 H GLY A 7 -6.866 -7.950 6.328 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.221 -7.359 6.786 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.538 -9.070 6.989 1.00 0.00 H new ATOM 66 N GLU A 8 -8.825 -7.115 9.220 1.00 0.00 N ATOM 67 CA GLU A 8 -8.525 -6.900 10.631 1.00 0.00 C ATOM 68 C GLU A 8 -7.023 -6.991 10.887 1.00 0.00 C ATOM 69 O GLU A 8 -6.585 -7.596 11.865 1.00 0.00 O ATOM 70 CB GLU A 8 -9.264 -7.923 11.495 1.00 0.00 C ATOM 71 CG GLU A 8 -10.776 -7.860 11.354 1.00 0.00 C ATOM 72 CD GLU A 8 -11.496 -8.617 12.453 1.00 0.00 C ATOM 73 OE1 GLU A 8 -11.136 -8.434 13.634 1.00 0.00 O ATOM 74 OE2 GLU A 8 -12.421 -9.392 12.130 1.00 0.00 O ATOM 0 H GLU A 8 -9.378 -6.375 8.788 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.862 -5.899 10.899 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.924 -8.924 11.229 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.998 -7.763 12.540 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.095 -6.818 11.366 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.064 -8.270 10.386 1.00 0.00 H new ATOM 81 N SER A 9 -6.239 -6.387 10.000 1.00 0.00 N ATOM 82 CA SER A 9 -4.787 -6.403 10.126 1.00 0.00 C ATOM 83 C SER A 9 -4.296 -5.194 10.918 1.00 0.00 C ATOM 84 O SER A 9 -4.252 -4.077 10.402 1.00 0.00 O ATOM 85 CB SER A 9 -4.133 -6.421 8.743 1.00 0.00 C ATOM 86 OG SER A 9 -4.500 -7.583 8.020 1.00 0.00 O ATOM 0 H SER A 9 -6.586 -5.880 9.186 1.00 0.00 H new ATOM 0 HA SER A 9 -4.505 -7.307 10.665 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.430 -5.533 8.185 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.049 -6.382 8.849 1.00 0.00 H new ATOM 0 HG SER A 9 -4.070 -7.570 7.139 1.00 0.00 H new ATOM 92 N LEU A 10 -3.930 -5.426 12.173 1.00 0.00 N ATOM 93 CA LEU A 10 -3.442 -4.357 13.038 1.00 0.00 C ATOM 94 C LEU A 10 -1.964 -4.551 13.362 1.00 0.00 C ATOM 95 O LEU A 10 -1.451 -5.670 13.328 1.00 0.00 O ATOM 96 CB LEU A 10 -4.258 -4.308 14.331 1.00 0.00 C ATOM 97 CG LEU A 10 -5.776 -4.395 14.170 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.403 -5.067 15.382 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.370 -3.010 13.959 1.00 0.00 C ATOM 0 H LEU A 10 -3.962 -6.345 12.615 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.557 -3.412 12.507 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.933 -5.127 14.973 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.020 -3.381 14.852 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.995 -5.000 13.290 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.484 -5.120 15.250 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.000 -6.074 15.488 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.175 -4.489 16.277 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.451 -3.091 13.846 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.141 -2.381 14.819 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.944 -2.564 13.060 1.00 0.00 H new ATOM 111 N CYS A 11 -1.285 -3.454 13.679 1.00 0.00 N ATOM 112 CA CYS A 11 0.133 -3.501 14.012 1.00 0.00 C ATOM 113 C CYS A 11 0.381 -4.413 15.211 1.00 0.00 C ATOM 114 O CYS A 11 -0.316 -4.351 16.224 1.00 0.00 O ATOM 115 CB CYS A 11 0.656 -2.095 14.312 1.00 0.00 C ATOM 116 SG CYS A 11 2.418 -1.857 13.917 1.00 0.00 S ATOM 0 H CYS A 11 -1.695 -2.521 13.712 1.00 0.00 H new ATOM 0 HA CYS A 11 0.668 -3.905 13.153 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.067 -1.372 13.748 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.499 -1.878 15.369 1.00 0.00 H new ATOM 121 N PRO A 12 1.396 -5.281 15.094 1.00 0.00 N ATOM 122 CA PRO A 12 1.760 -6.222 16.157 1.00 0.00 C ATOM 123 C PRO A 12 2.368 -5.522 17.368 1.00 0.00 C ATOM 124 O PRO A 12 2.651 -6.156 18.384 1.00 0.00 O ATOM 125 CB PRO A 12 2.795 -7.131 15.489 1.00 0.00 C ATOM 126 CG PRO A 12 3.380 -6.301 14.399 1.00 0.00 C ATOM 127 CD PRO A 12 2.269 -5.411 13.914 1.00 0.00 C ATOM 0 HA PRO A 12 0.891 -6.755 16.543 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.559 -7.449 16.198 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.332 -8.035 15.093 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.220 -5.711 14.766 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.759 -6.928 13.592 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.645 -4.443 13.584 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.740 -5.853 13.069 1.00 0.00 H new ATOM 135 N GLN A 13 2.566 -4.213 17.251 1.00 0.00 N ATOM 136 CA GLN A 13 3.142 -3.428 18.336 1.00 0.00 C ATOM 137 C GLN A 13 2.223 -2.272 18.718 1.00 0.00 C ATOM 138 O GLN A 13 2.076 -1.946 19.897 1.00 0.00 O ATOM 139 CB GLN A 13 4.516 -2.891 17.933 1.00 0.00 C ATOM 140 CG GLN A 13 5.316 -2.330 19.098 1.00 0.00 C ATOM 141 CD GLN A 13 5.836 -3.411 20.024 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.541 -4.325 19.596 1.00 0.00 O ATOM 143 NE2 GLN A 13 5.491 -3.312 21.302 1.00 0.00 N ATOM 0 H GLN A 13 2.336 -3.674 16.416 1.00 0.00 H new ATOM 0 HA GLN A 13 3.255 -4.080 19.202 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.087 -3.692 17.464 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.386 -2.111 17.183 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.156 -1.753 18.712 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.690 -1.641 19.665 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.905 -2.538 21.613 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.812 -4.010 21.973 1.00 0.00 H new ATOM 152 N HIS A 14 1.608 -1.655 17.714 1.00 0.00 N ATOM 153 CA HIS A 14 0.703 -0.535 17.945 1.00 0.00 C ATOM 154 C HIS A 14 -0.746 -1.008 17.994 1.00 0.00 C ATOM 155 O HIS A 14 -1.629 -0.291 18.468 1.00 0.00 O ATOM 156 CB HIS A 14 0.871 0.518 16.849 1.00 0.00 C ATOM 157 CG HIS A 14 2.175 1.252 16.919 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.227 1.000 16.062 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.594 2.236 17.748 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.237 1.797 16.363 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.878 2.557 17.382 1.00 0.00 N ATOM 0 H HIS A 14 1.720 -1.912 16.733 1.00 0.00 H new ATOM 0 HA HIS A 14 0.954 -0.090 18.908 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.787 0.034 15.876 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.055 1.237 16.919 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.025 2.685 18.548 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.193 1.823 15.861 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.460 3.267 17.825 1.00 0.00 H new ATOM 169 N HIS A 15 -0.986 -2.219 17.501 1.00 0.00 N ATOM 170 CA HIS A 15 -2.329 -2.788 17.488 1.00 0.00 C ATOM 171 C HIS A 15 -3.324 -1.816 16.862 1.00 0.00 C ATOM 172 O HIS A 15 -4.409 -1.593 17.400 1.00 0.00 O ATOM 173 CB HIS A 15 -2.768 -3.142 18.909 1.00 0.00 C ATOM 174 CG HIS A 15 -1.658 -3.668 19.766 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.367 -3.162 21.015 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.767 -4.663 19.548 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.344 -3.822 21.528 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.039 -4.738 20.657 1.00 0.00 N ATOM 0 H HIS A 15 -0.268 -2.825 17.105 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.308 -3.696 16.885 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.191 -2.255 19.381 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.562 -3.887 18.860 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.702 -5.283 18.666 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.103 -3.643 22.495 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.809 -5.395 20.787 1.00 0.00 H new ATOM 186 N GLU A 16 -2.947 -1.241 15.725 1.00 0.00 N ATOM 187 CA GLU A 16 -3.808 -0.292 15.028 1.00 0.00 C ATOM 188 C GLU A 16 -3.986 -0.691 13.566 1.00 0.00 C ATOM 189 O GLU A 16 -3.112 -1.323 12.973 1.00 0.00 O ATOM 190 CB GLU A 16 -3.223 1.120 15.115 1.00 0.00 C ATOM 191 CG GLU A 16 -3.551 1.835 16.415 1.00 0.00 C ATOM 192 CD GLU A 16 -5.032 1.805 16.740 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.846 1.729 15.796 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.376 1.857 17.940 1.00 0.00 O ATOM 0 H GLU A 16 -2.052 -1.415 15.267 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.785 -0.304 15.511 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.140 1.063 15.005 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.598 1.712 14.280 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.995 1.372 17.230 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.218 2.871 16.350 1.00 0.00 H new ATOM 201 N ALA A 17 -5.124 -0.318 12.991 1.00 0.00 N ATOM 202 CA ALA A 17 -5.417 -0.635 11.599 1.00 0.00 C ATOM 203 C ALA A 17 -4.260 -0.236 10.690 1.00 0.00 C ATOM 204 O ALA A 17 -3.825 0.917 10.691 1.00 0.00 O ATOM 205 CB ALA A 17 -6.700 0.056 11.159 1.00 0.00 C ATOM 0 H ALA A 17 -5.859 0.204 13.468 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.552 -1.714 11.518 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.907 -0.190 10.117 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.528 -0.282 11.783 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.586 1.135 11.262 1.00 0.00 H new ATOM 211 N LEU A 18 -3.765 -1.194 9.915 1.00 0.00 N ATOM 212 CA LEU A 18 -2.657 -0.943 9.000 1.00 0.00 C ATOM 213 C LEU A 18 -3.151 -0.299 7.709 1.00 0.00 C ATOM 214 O LEU A 18 -3.707 -0.973 6.841 1.00 0.00 O ATOM 215 CB LEU A 18 -1.923 -2.248 8.685 1.00 0.00 C ATOM 216 CG LEU A 18 -1.408 -3.036 9.889 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.867 -4.388 9.451 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.338 -2.245 10.626 1.00 0.00 C ATOM 0 H LEU A 18 -4.113 -2.153 9.902 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.967 -0.254 9.486 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.595 -2.891 8.116 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.077 -2.018 8.038 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.241 -3.205 10.571 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.505 -4.934 10.322 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.661 -4.959 8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.047 -4.241 8.748 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.017 -2.821 11.480 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.495 -2.044 9.952 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.758 -1.302 10.974 1.00 0.00 H new ATOM 230 N SER A 19 -2.944 1.008 7.588 1.00 0.00 N ATOM 231 CA SER A 19 -3.371 1.743 6.403 1.00 0.00 C ATOM 232 C SER A 19 -2.168 2.181 5.573 1.00 0.00 C ATOM 233 O SER A 19 -2.267 3.088 4.745 1.00 0.00 O ATOM 234 CB SER A 19 -4.199 2.965 6.805 1.00 0.00 C ATOM 235 OG SER A 19 -5.016 3.403 5.734 1.00 0.00 O ATOM 0 H SER A 19 -2.483 1.580 8.296 1.00 0.00 H new ATOM 0 HA SER A 19 -3.987 1.079 5.797 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.822 2.719 7.665 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.535 3.772 7.114 1.00 0.00 H new ATOM 0 HG SER A 19 -4.469 3.512 4.929 1.00 0.00 H new ATOM 241 N LEU A 20 -1.032 1.531 5.801 1.00 0.00 N ATOM 242 CA LEU A 20 0.192 1.852 5.075 1.00 0.00 C ATOM 243 C LEU A 20 1.033 0.601 4.844 1.00 0.00 C ATOM 244 O LEU A 20 0.785 -0.445 5.445 1.00 0.00 O ATOM 245 CB LEU A 20 1.007 2.893 5.845 1.00 0.00 C ATOM 246 CG LEU A 20 0.420 4.304 5.893 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.226 5.186 6.834 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.374 4.910 4.498 1.00 0.00 C ATOM 0 H LEU A 20 -0.933 0.779 6.483 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.088 2.263 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.136 2.540 6.868 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.000 2.949 5.400 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.600 4.240 6.273 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.793 6.186 6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.206 4.761 7.837 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.257 5.244 6.485 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.047 5.914 4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.383 4.960 4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.248 4.290 3.852 1.00 0.00 H new ATOM 260 N PHE A 21 2.028 0.715 3.971 1.00 0.00 N ATOM 261 CA PHE A 21 2.907 -0.407 3.662 1.00 0.00 C ATOM 262 C PHE A 21 4.281 0.085 3.216 1.00 0.00 C ATOM 263 O PHE A 21 4.421 0.690 2.152 1.00 0.00 O ATOM 264 CB PHE A 21 2.287 -1.282 2.571 1.00 0.00 C ATOM 265 CG PHE A 21 3.226 -2.321 2.029 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.377 -3.540 2.671 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.960 -2.079 0.879 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.240 -4.498 2.175 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.825 -3.033 0.378 1.00 0.00 C ATOM 270 CZ PHE A 21 4.966 -4.244 1.028 1.00 0.00 C ATOM 0 H PHE A 21 2.246 1.573 3.465 1.00 0.00 H new ATOM 0 HA PHE A 21 3.030 -1.000 4.568 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.403 -1.777 2.973 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.952 -0.645 1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.813 -3.743 3.570 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.855 -1.133 0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.347 -5.445 2.684 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.390 -2.832 -0.520 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.643 -4.991 0.640 1.00 0.00 H new ATOM 280 N CYS A 22 5.292 -0.178 4.037 1.00 0.00 N ATOM 281 CA CYS A 22 6.655 0.237 3.729 1.00 0.00 C ATOM 282 C CYS A 22 7.233 -0.594 2.587 1.00 0.00 C ATOM 283 O CYS A 22 7.509 -1.783 2.749 1.00 0.00 O ATOM 284 CB CYS A 22 7.542 0.107 4.969 1.00 0.00 C ATOM 285 SG CYS A 22 9.229 0.759 4.748 1.00 0.00 S ATOM 0 H CYS A 22 5.193 -0.677 4.921 1.00 0.00 H new ATOM 0 HA CYS A 22 6.628 1.281 3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.067 0.631 5.799 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.604 -0.944 5.250 1.00 0.00 H new ATOM 290 N TYR A 23 7.412 0.039 1.434 1.00 0.00 N ATOM 291 CA TYR A 23 7.955 -0.642 0.264 1.00 0.00 C ATOM 292 C TYR A 23 9.320 -1.249 0.572 1.00 0.00 C ATOM 293 O TYR A 23 9.495 -2.466 0.523 1.00 0.00 O ATOM 294 CB TYR A 23 8.070 0.331 -0.910 1.00 0.00 C ATOM 295 CG TYR A 23 6.852 0.347 -1.805 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.569 -0.722 -2.646 1.00 0.00 C ATOM 297 CD2 TYR A 23 5.983 1.432 -1.811 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.457 -0.712 -3.466 1.00 0.00 C ATOM 299 CE2 TYR A 23 4.868 1.450 -2.626 1.00 0.00 C ATOM 300 CZ TYR A 23 4.610 0.376 -3.452 1.00 0.00 C ATOM 301 OH TYR A 23 3.501 0.391 -4.267 1.00 0.00 O ATOM 0 H TYR A 23 7.189 1.023 1.284 1.00 0.00 H new ATOM 0 HA TYR A 23 7.272 -1.448 -0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.239 1.336 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.944 0.067 -1.505 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.230 -1.576 -2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.183 2.276 -1.167 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.252 -1.551 -4.114 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.202 2.300 -2.617 1.00 0.00 H new ATOM 0 HH TYR A 23 3.010 1.229 -4.135 1.00 0.00 H new ATOM 311 N GLU A 24 10.284 -0.391 0.891 1.00 0.00 N ATOM 312 CA GLU A 24 11.634 -0.842 1.207 1.00 0.00 C ATOM 313 C GLU A 24 11.599 -2.094 2.079 1.00 0.00 C ATOM 314 O GLU A 24 12.095 -3.151 1.687 1.00 0.00 O ATOM 315 CB GLU A 24 12.413 0.267 1.918 1.00 0.00 C ATOM 316 CG GLU A 24 13.918 0.059 1.902 1.00 0.00 C ATOM 317 CD GLU A 24 14.446 -0.286 0.523 1.00 0.00 C ATOM 318 OE1 GLU A 24 13.943 0.288 -0.465 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.363 -1.129 0.433 1.00 0.00 O ATOM 0 H GLU A 24 10.155 0.620 0.937 1.00 0.00 H new ATOM 0 HA GLU A 24 12.137 -1.086 0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.182 1.222 1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.074 0.332 2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.410 0.964 2.259 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.178 -0.740 2.596 1.00 0.00 H new ATOM 326 N ASP A 25 11.012 -1.966 3.263 1.00 0.00 N ATOM 327 CA ASP A 25 10.911 -3.086 4.192 1.00 0.00 C ATOM 328 C ASP A 25 10.058 -4.205 3.603 1.00 0.00 C ATOM 329 O ASP A 25 10.133 -5.352 4.042 1.00 0.00 O ATOM 330 CB ASP A 25 10.317 -2.621 5.522 1.00 0.00 C ATOM 331 CG ASP A 25 11.207 -1.623 6.236 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.441 -1.809 6.216 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.669 -0.657 6.817 1.00 0.00 O ATOM 0 H ASP A 25 10.598 -1.098 3.603 1.00 0.00 H new ATOM 0 HA ASP A 25 11.915 -3.473 4.367 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.341 -2.170 5.343 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.155 -3.485 6.166 1.00 0.00 H new ATOM 338 N GLN A 26 9.247 -3.863 2.607 1.00 0.00 N ATOM 339 CA GLN A 26 8.378 -4.839 1.959 1.00 0.00 C ATOM 340 C GLN A 26 7.419 -5.466 2.966 1.00 0.00 C ATOM 341 O GLN A 26 7.106 -6.653 2.881 1.00 0.00 O ATOM 342 CB GLN A 26 9.214 -5.928 1.285 1.00 0.00 C ATOM 343 CG GLN A 26 9.888 -5.472 0.001 1.00 0.00 C ATOM 344 CD GLN A 26 8.917 -5.357 -1.158 1.00 0.00 C ATOM 345 OE1 GLN A 26 8.729 -6.304 -1.921 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.294 -4.192 -1.296 1.00 0.00 N ATOM 0 H GLN A 26 9.173 -2.918 2.231 1.00 0.00 H new ATOM 0 HA GLN A 26 7.791 -4.320 1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.977 -6.273 1.983 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.573 -6.782 1.065 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.364 -4.506 0.168 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.678 -6.176 -0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.480 -3.433 -0.640 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.630 -4.056 -2.058 1.00 0.00 H new ATOM 355 N GLU A 27 6.958 -4.661 3.918 1.00 0.00 N ATOM 356 CA GLU A 27 6.036 -5.139 4.941 1.00 0.00 C ATOM 357 C GLU A 27 4.923 -4.124 5.188 1.00 0.00 C ATOM 358 O GLU A 27 5.013 -2.973 4.761 1.00 0.00 O ATOM 359 CB GLU A 27 6.786 -5.418 6.245 1.00 0.00 C ATOM 360 CG GLU A 27 7.107 -4.165 7.042 1.00 0.00 C ATOM 361 CD GLU A 27 8.260 -4.366 8.006 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.393 -5.485 8.545 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.028 -3.405 8.222 1.00 0.00 O ATOM 0 H GLU A 27 7.208 -3.676 4.002 1.00 0.00 H new ATOM 0 HA GLU A 27 5.586 -6.065 4.584 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.188 -6.088 6.862 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.715 -5.940 6.016 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.350 -3.354 6.355 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.222 -3.857 7.599 1.00 0.00 H new ATOM 370 N ALA A 28 3.876 -4.560 5.880 1.00 0.00 N ATOM 371 CA ALA A 28 2.746 -3.690 6.185 1.00 0.00 C ATOM 372 C ALA A 28 2.912 -3.036 7.552 1.00 0.00 C ATOM 373 O ALA A 28 3.254 -3.698 8.532 1.00 0.00 O ATOM 374 CB ALA A 28 1.445 -4.476 6.128 1.00 0.00 C ATOM 0 H ALA A 28 3.786 -5.510 6.240 1.00 0.00 H new ATOM 0 HA ALA A 28 2.713 -2.900 5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.610 -3.814 6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.315 -4.892 5.129 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.477 -5.286 6.857 1.00 0.00 H new ATOM 380 N VAL A 29 2.667 -1.730 7.612 1.00 0.00 N ATOM 381 CA VAL A 29 2.789 -0.986 8.860 1.00 0.00 C ATOM 382 C VAL A 29 1.547 -0.140 9.118 1.00 0.00 C ATOM 383 O VAL A 29 0.618 -0.118 8.310 1.00 0.00 O ATOM 384 CB VAL A 29 4.027 -0.070 8.848 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.297 -0.891 8.681 1.00 0.00 C ATOM 386 CG2 VAL A 29 3.907 0.973 7.748 1.00 0.00 C ATOM 0 H VAL A 29 2.383 -1.166 6.811 1.00 0.00 H new ATOM 0 HA VAL A 29 2.897 -1.721 9.658 1.00 0.00 H new ATOM 0 HB VAL A 29 4.083 0.450 9.804 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.161 -0.227 8.675 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.386 -1.595 9.508 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.254 -1.440 7.740 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.790 1.612 7.754 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.826 0.475 6.782 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.019 1.581 7.919 1.00 0.00 H new ATOM 396 N CYS A 30 1.537 0.555 10.250 1.00 0.00 N ATOM 397 CA CYS A 30 0.409 1.404 10.617 1.00 0.00 C ATOM 398 C CYS A 30 0.760 2.879 10.445 1.00 0.00 C ATOM 399 O CYS A 30 1.884 3.222 10.074 1.00 0.00 O ATOM 400 CB CYS A 30 -0.010 1.133 12.063 1.00 0.00 C ATOM 401 SG CYS A 30 1.119 1.834 13.309 1.00 0.00 S ATOM 0 H CYS A 30 2.297 0.547 10.930 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.423 1.167 9.954 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.008 1.540 12.223 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.077 0.056 12.215 1.00 0.00 H new ATOM 406 N LEU A 31 -0.208 3.747 10.717 1.00 0.00 N ATOM 407 CA LEU A 31 -0.002 5.186 10.593 1.00 0.00 C ATOM 408 C LEU A 31 1.212 5.634 11.400 1.00 0.00 C ATOM 409 O LEU A 31 2.185 6.144 10.844 1.00 0.00 O ATOM 410 CB LEU A 31 -1.247 5.941 11.063 1.00 0.00 C ATOM 411 CG LEU A 31 -1.193 7.465 10.943 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.595 8.041 10.820 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.469 8.068 12.138 1.00 0.00 C ATOM 0 H LEU A 31 -1.143 3.480 11.025 1.00 0.00 H new ATOM 0 HA LEU A 31 0.179 5.413 9.542 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.103 5.582 10.491 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.430 5.685 12.107 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.638 7.720 10.040 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.536 9.126 10.736 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.079 7.634 9.932 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.176 7.777 11.704 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.440 9.153 12.036 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.997 7.804 13.054 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.549 7.680 12.180 1.00 0.00 H new ATOM 425 N ILE A 32 1.149 5.437 12.713 1.00 0.00 N ATOM 426 CA ILE A 32 2.245 5.818 13.595 1.00 0.00 C ATOM 427 C ILE A 32 3.588 5.371 13.028 1.00 0.00 C ATOM 428 O ILE A 32 4.456 6.194 12.733 1.00 0.00 O ATOM 429 CB ILE A 32 2.070 5.218 15.002 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.744 5.675 15.613 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.235 5.614 15.896 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.345 4.893 16.845 1.00 0.00 C ATOM 0 H ILE A 32 0.351 5.016 13.189 1.00 0.00 H new ATOM 0 HA ILE A 32 2.228 6.905 13.668 1.00 0.00 H new ATOM 0 HB ILE A 32 2.055 4.131 14.918 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.817 6.731 15.871 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.043 5.584 14.864 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.096 5.182 16.887 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.166 5.244 15.466 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.279 6.700 15.977 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.604 5.271 17.224 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.239 3.839 16.588 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.112 5.005 17.611 1.00 0.00 H new ATOM 444 N CYS A 33 3.753 4.061 12.875 1.00 0.00 N ATOM 445 CA CYS A 33 4.990 3.503 12.342 1.00 0.00 C ATOM 446 C CYS A 33 5.595 4.428 11.290 1.00 0.00 C ATOM 447 O CYS A 33 6.681 4.975 11.481 1.00 0.00 O ATOM 448 CB CYS A 33 4.730 2.123 11.734 1.00 0.00 C ATOM 449 SG CYS A 33 4.718 0.765 12.950 1.00 0.00 S ATOM 0 H CYS A 33 3.045 3.366 13.113 1.00 0.00 H new ATOM 0 HA CYS A 33 5.699 3.404 13.164 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.771 2.141 11.216 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.494 1.918 10.984 1.00 0.00 H new ATOM 454 N ALA A 34 4.885 4.597 10.180 1.00 0.00 N ATOM 455 CA ALA A 34 5.350 5.458 9.099 1.00 0.00 C ATOM 456 C ALA A 34 6.126 6.652 9.644 1.00 0.00 C ATOM 457 O ALA A 34 7.230 6.948 9.184 1.00 0.00 O ATOM 458 CB ALA A 34 4.175 5.929 8.256 1.00 0.00 C ATOM 0 H ALA A 34 3.985 4.149 10.005 1.00 0.00 H new ATOM 0 HA ALA A 34 6.024 4.877 8.469 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.537 6.571 7.453 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.665 5.066 7.828 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.479 6.488 8.882 1.00 0.00 H new ATOM 464 N ILE A 35 5.543 7.334 10.623 1.00 0.00 N ATOM 465 CA ILE A 35 6.181 8.496 11.230 1.00 0.00 C ATOM 466 C ILE A 35 7.693 8.315 11.308 1.00 0.00 C ATOM 467 O ILE A 35 8.454 9.150 10.820 1.00 0.00 O ATOM 468 CB ILE A 35 5.634 8.764 12.644 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.128 9.033 12.590 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.364 9.937 13.281 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.761 10.249 11.767 1.00 0.00 C ATOM 0 H ILE A 35 4.630 7.102 11.013 1.00 0.00 H new ATOM 0 HA ILE A 35 5.952 9.350 10.593 1.00 0.00 H new ATOM 0 HB ILE A 35 5.804 7.879 13.257 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.625 8.159 12.176 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.754 9.165 13.605 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.966 10.114 14.280 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.428 9.710 13.349 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.222 10.829 12.671 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.679 10.379 11.773 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.235 11.133 12.193 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.105 10.112 10.742 1.00 0.00 H new ATOM 483 N SER A 36 8.121 7.217 11.922 1.00 0.00 N ATOM 484 CA SER A 36 9.543 6.926 12.066 1.00 0.00 C ATOM 485 C SER A 36 10.171 6.604 10.713 1.00 0.00 C ATOM 486 O SER A 36 11.097 7.282 10.269 1.00 0.00 O ATOM 487 CB SER A 36 9.751 5.756 13.029 1.00 0.00 C ATOM 488 OG SER A 36 9.401 6.117 14.354 1.00 0.00 O ATOM 0 H SER A 36 7.504 6.514 12.328 1.00 0.00 H new ATOM 0 HA SER A 36 10.031 7.812 12.472 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.148 4.906 12.709 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.793 5.437 12.999 1.00 0.00 H new ATOM 0 HG SER A 36 9.541 5.351 14.950 1.00 0.00 H new ATOM 494 N HIS A 37 9.659 5.563 10.063 1.00 0.00 N ATOM 495 CA HIS A 37 10.169 5.150 8.761 1.00 0.00 C ATOM 496 C HIS A 37 10.446 6.362 7.876 1.00 0.00 C ATOM 497 O HIS A 37 11.594 6.644 7.531 1.00 0.00 O ATOM 498 CB HIS A 37 9.171 4.219 8.071 1.00 0.00 C ATOM 499 CG HIS A 37 9.079 2.865 8.705 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.712 1.751 8.196 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.424 2.450 9.815 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.449 0.709 8.964 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.669 1.106 9.954 1.00 0.00 N ATOM 0 H HIS A 37 8.892 4.991 10.417 1.00 0.00 H new ATOM 0 HA HIS A 37 11.106 4.615 8.919 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.185 4.684 8.082 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.457 4.103 7.026 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.821 3.062 10.469 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.810 -0.297 8.809 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.308 0.511 10.700 1.00 0.00 H new ATOM 511 N THR A 38 9.386 7.078 7.511 1.00 0.00 N ATOM 512 CA THR A 38 9.515 8.258 6.666 1.00 0.00 C ATOM 513 C THR A 38 10.734 9.084 7.058 1.00 0.00 C ATOM 514 O THR A 38 11.408 9.659 6.202 1.00 0.00 O ATOM 515 CB THR A 38 8.259 9.146 6.747 1.00 0.00 C ATOM 516 OG1 THR A 38 7.086 8.330 6.839 1.00 0.00 O ATOM 517 CG2 THR A 38 8.158 10.052 5.529 1.00 0.00 C ATOM 0 H THR A 38 8.429 6.860 7.788 1.00 0.00 H new ATOM 0 HA THR A 38 9.635 7.903 5.642 1.00 0.00 H new ATOM 0 HB THR A 38 8.338 9.768 7.638 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.028 7.941 7.737 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.263 10.670 5.608 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.038 10.693 5.478 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.100 9.443 4.627 1.00 0.00 H new ATOM 525 N HIS A 39 11.014 9.140 8.356 1.00 0.00 N ATOM 526 CA HIS A 39 12.155 9.896 8.861 1.00 0.00 C ATOM 527 C HIS A 39 13.467 9.280 8.386 1.00 0.00 C ATOM 528 O HIS A 39 14.408 9.993 8.036 1.00 0.00 O ATOM 529 CB HIS A 39 12.125 9.945 10.389 1.00 0.00 C ATOM 530 CG HIS A 39 12.910 11.082 10.966 1.00 0.00 C ATOM 531 ND1 HIS A 39 12.709 11.564 12.242 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.904 11.832 10.435 1.00 0.00 C ATOM 533 CE1 HIS A 39 13.543 12.563 12.470 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.280 12.745 11.389 1.00 0.00 N ATOM 0 H HIS A 39 10.467 8.671 9.078 1.00 0.00 H new ATOM 0 HA HIS A 39 12.088 10.912 8.471 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.090 10.023 10.722 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.517 9.007 10.782 1.00 0.00 H new ATOM 0 HD2 HIS A 39 14.323 11.731 9.445 1.00 0.00 H new ATOM 0 HE1 HIS A 39 13.611 13.134 13.384 1.00 0.00 H new ATOM 0 HE2 HIS A 39 15.010 13.449 11.281 1.00 0.00 H new ATOM 542 N ARG A 40 13.524 7.952 8.377 1.00 0.00 N ATOM 543 CA ARG A 40 14.722 7.241 7.947 1.00 0.00 C ATOM 544 C ARG A 40 14.752 7.096 6.428 1.00 0.00 C ATOM 545 O ARG A 40 15.413 6.206 5.893 1.00 0.00 O ATOM 546 CB ARG A 40 14.785 5.861 8.603 1.00 0.00 C ATOM 547 CG ARG A 40 15.193 5.901 10.067 1.00 0.00 C ATOM 548 CD ARG A 40 13.998 6.159 10.972 1.00 0.00 C ATOM 549 NE ARG A 40 13.352 4.920 11.394 1.00 0.00 N ATOM 550 CZ ARG A 40 13.796 4.162 12.390 1.00 0.00 C ATOM 551 NH1 ARG A 40 14.882 4.516 13.064 1.00 0.00 N ATOM 552 NH2 ARG A 40 13.154 3.047 12.715 1.00 0.00 N ATOM 0 H ARG A 40 12.754 7.347 8.663 1.00 0.00 H new ATOM 0 HA ARG A 40 15.590 7.823 8.257 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.809 5.383 8.519 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.492 5.239 8.054 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.661 4.956 10.341 1.00 0.00 H new ATOM 0 HG3 ARG A 40 15.939 6.681 10.217 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.323 6.716 11.851 1.00 0.00 H new ATOM 0 HD3 ARG A 40 13.275 6.784 10.448 1.00 0.00 H new ATOM 0 HE ARG A 40 12.514 4.620 10.897 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.378 5.372 12.818 1.00 0.00 H new ATOM 0 HH12 ARG A 40 15.221 3.932 13.829 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.318 2.771 12.200 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.496 2.466 13.480 1.00 0.00 H new ATOM 566 N ALA A 41 14.032 7.976 5.740 1.00 0.00 N ATOM 567 CA ALA A 41 13.978 7.947 4.284 1.00 0.00 C ATOM 568 C ALA A 41 13.352 6.649 3.784 1.00 0.00 C ATOM 569 O ALA A 41 13.754 6.112 2.752 1.00 0.00 O ATOM 570 CB ALA A 41 15.372 8.122 3.700 1.00 0.00 C ATOM 0 H ALA A 41 13.478 8.718 6.168 1.00 0.00 H new ATOM 0 HA ALA A 41 13.351 8.774 3.952 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.316 8.098 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.784 9.079 4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.016 7.315 4.048 1.00 0.00 H new ATOM 576 N HIS A 42 12.366 6.150 4.523 1.00 0.00 N ATOM 577 CA HIS A 42 11.685 4.915 4.154 1.00 0.00 C ATOM 578 C HIS A 42 10.426 5.209 3.342 1.00 0.00 C ATOM 579 O HIS A 42 9.650 6.103 3.682 1.00 0.00 O ATOM 580 CB HIS A 42 11.323 4.114 5.405 1.00 0.00 C ATOM 581 CG HIS A 42 12.389 3.152 5.829 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.264 1.785 5.700 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.606 3.366 6.382 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.357 1.200 6.157 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.187 2.138 6.576 1.00 0.00 N ATOM 0 H HIS A 42 12.021 6.582 5.380 1.00 0.00 H new ATOM 0 HA HIS A 42 12.364 4.326 3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.122 4.805 6.224 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.401 3.563 5.220 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.039 4.325 6.625 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.540 0.136 6.183 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.110 1.976 6.978 1.00 0.00 H new ATOM 593 N THR A 43 10.230 4.453 2.267 1.00 0.00 N ATOM 594 CA THR A 43 9.068 4.634 1.406 1.00 0.00 C ATOM 595 C THR A 43 7.811 4.063 2.052 1.00 0.00 C ATOM 596 O THR A 43 7.792 2.910 2.484 1.00 0.00 O ATOM 597 CB THR A 43 9.276 3.966 0.034 1.00 0.00 C ATOM 598 OG1 THR A 43 10.548 4.339 -0.506 1.00 0.00 O ATOM 599 CG2 THR A 43 8.172 4.363 -0.934 1.00 0.00 C ATOM 0 H THR A 43 10.862 3.709 1.971 1.00 0.00 H new ATOM 0 HA THR A 43 8.944 5.708 1.264 1.00 0.00 H new ATOM 0 HB THR A 43 9.245 2.885 0.173 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.672 3.908 -1.377 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.340 3.879 -1.896 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.208 4.050 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.176 5.445 -1.066 1.00 0.00 H new ATOM 607 N VAL A 44 6.762 4.877 2.115 1.00 0.00 N ATOM 608 CA VAL A 44 5.499 4.451 2.707 1.00 0.00 C ATOM 609 C VAL A 44 4.316 4.896 1.855 1.00 0.00 C ATOM 610 O VAL A 44 4.279 6.024 1.363 1.00 0.00 O ATOM 611 CB VAL A 44 5.331 5.011 4.132 1.00 0.00 C ATOM 612 CG1 VAL A 44 3.993 4.587 4.718 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.479 4.559 5.021 1.00 0.00 C ATOM 0 H VAL A 44 6.762 5.835 1.764 1.00 0.00 H new ATOM 0 HA VAL A 44 5.521 3.362 2.753 1.00 0.00 H new ATOM 0 HB VAL A 44 5.349 6.100 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.892 4.992 5.725 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.185 4.966 4.092 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.942 3.499 4.758 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.344 4.964 6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.495 3.470 5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.422 4.918 4.609 1.00 0.00 H new ATOM 623 N VAL A 45 3.348 4.001 1.684 1.00 0.00 N ATOM 624 CA VAL A 45 2.160 4.300 0.893 1.00 0.00 C ATOM 625 C VAL A 45 0.953 3.517 1.395 1.00 0.00 C ATOM 626 O VAL A 45 1.074 2.409 1.917 1.00 0.00 O ATOM 627 CB VAL A 45 2.383 3.979 -0.597 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.623 4.691 -1.117 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.493 2.476 -0.807 1.00 0.00 C ATOM 0 H VAL A 45 3.363 3.062 2.083 1.00 0.00 H new ATOM 0 HA VAL A 45 1.967 5.367 1.003 1.00 0.00 H new ATOM 0 HB VAL A 45 1.523 4.340 -1.162 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.764 4.452 -2.171 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.499 5.768 -1.002 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.495 4.364 -0.551 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.650 2.267 -1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.334 2.089 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.574 1.994 -0.475 1.00 0.00 H new ATOM 639 N PRO A 46 -0.242 4.105 1.234 1.00 0.00 N ATOM 640 CA PRO A 46 -1.496 3.479 1.664 1.00 0.00 C ATOM 641 C PRO A 46 -1.865 2.272 0.808 1.00 0.00 C ATOM 642 O PRO A 46 -1.669 2.278 -0.408 1.00 0.00 O ATOM 643 CB PRO A 46 -2.528 4.596 1.488 1.00 0.00 C ATOM 644 CG PRO A 46 -1.953 5.481 0.437 1.00 0.00 C ATOM 645 CD PRO A 46 -0.461 5.425 0.620 1.00 0.00 C ATOM 0 HA PRO A 46 -1.432 3.095 2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.495 4.197 1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.686 5.139 2.420 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.237 5.140 -0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.321 6.502 0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.064 5.518 -0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.104 6.231 1.262 1.00 0.00 H new ATOM 653 N LEU A 47 -2.401 1.240 1.450 1.00 0.00 N ATOM 654 CA LEU A 47 -2.798 0.025 0.746 1.00 0.00 C ATOM 655 C LEU A 47 -4.091 0.245 -0.033 1.00 0.00 C ATOM 656 O LEU A 47 -4.127 0.084 -1.253 1.00 0.00 O ATOM 657 CB LEU A 47 -2.976 -1.127 1.738 1.00 0.00 C ATOM 658 CG LEU A 47 -1.704 -1.882 2.124 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.839 -1.035 3.044 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.052 -3.207 2.787 1.00 0.00 C ATOM 0 H LEU A 47 -2.571 1.220 2.456 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.009 -0.231 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.429 -0.731 2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.683 -1.840 1.313 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.138 -2.090 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.062 -1.589 3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.561 -0.112 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.397 -0.796 3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.135 -3.732 3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.640 -3.021 3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.631 -3.819 2.095 1.00 0.00 H new ATOM 672 N SER A 48 -5.149 0.616 0.680 1.00 0.00 N ATOM 673 CA SER A 48 -6.445 0.857 0.056 1.00 0.00 C ATOM 674 C SER A 48 -6.588 2.321 -0.350 1.00 0.00 C ATOM 675 O SER A 48 -7.688 2.873 -0.346 1.00 0.00 O ATOM 676 CB SER A 48 -7.575 0.467 1.010 1.00 0.00 C ATOM 677 OG SER A 48 -7.860 -0.918 0.924 1.00 0.00 O ATOM 0 H SER A 48 -5.135 0.756 1.690 1.00 0.00 H new ATOM 0 HA SER A 48 -6.509 0.241 -0.841 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.296 0.721 2.033 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.470 1.041 0.772 1.00 0.00 H new ATOM 0 HG SER A 48 -8.585 -1.142 1.545 1.00 0.00 H new ATOM 683 N GLY A 49 -5.467 2.944 -0.700 1.00 0.00 N ATOM 684 CA GLY A 49 -5.489 4.338 -1.104 1.00 0.00 C ATOM 685 C GLY A 49 -6.002 5.251 -0.008 1.00 0.00 C ATOM 686 O GLY A 49 -6.744 4.833 0.881 1.00 0.00 O ATOM 0 H GLY A 49 -4.545 2.509 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.483 4.647 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.118 4.447 -1.988 1.00 0.00 H new ATOM 690 N PRO A 50 -5.603 6.530 -0.063 1.00 0.00 N ATOM 691 CA PRO A 50 -6.015 7.531 0.925 1.00 0.00 C ATOM 692 C PRO A 50 -7.493 7.885 0.810 1.00 0.00 C ATOM 693 O PRO A 50 -8.225 7.865 1.800 1.00 0.00 O ATOM 694 CB PRO A 50 -5.146 8.745 0.585 1.00 0.00 C ATOM 695 CG PRO A 50 -4.815 8.580 -0.859 1.00 0.00 C ATOM 696 CD PRO A 50 -4.719 7.098 -1.095 1.00 0.00 C ATOM 0 HA PRO A 50 -5.888 7.171 1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -5.681 9.678 0.765 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.245 8.771 1.198 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.584 9.026 -1.489 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.875 9.076 -1.103 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -5.048 6.829 -2.099 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.695 6.740 -0.989 1.00 0.00 H new ATOM 704 N SER A 51 -7.927 8.209 -0.404 1.00 0.00 N ATOM 705 CA SER A 51 -9.318 8.571 -0.647 1.00 0.00 C ATOM 706 C SER A 51 -9.627 8.567 -2.141 1.00 0.00 C ATOM 707 O SER A 51 -8.723 8.633 -2.974 1.00 0.00 O ATOM 708 CB SER A 51 -9.620 9.950 -0.057 1.00 0.00 C ATOM 709 OG SER A 51 -11.008 10.231 -0.099 1.00 0.00 O ATOM 0 H SER A 51 -7.335 8.228 -1.234 1.00 0.00 H new ATOM 0 HA SER A 51 -9.950 7.829 -0.160 1.00 0.00 H new ATOM 0 HB2 SER A 51 -9.268 9.993 0.974 1.00 0.00 H new ATOM 0 HB3 SER A 51 -9.074 10.713 -0.612 1.00 0.00 H new ATOM 0 HG SER A 51 -11.174 11.117 0.285 1.00 0.00 H new ATOM 715 N SER A 52 -10.912 8.488 -2.473 1.00 0.00 N ATOM 716 CA SER A 52 -11.342 8.471 -3.867 1.00 0.00 C ATOM 717 C SER A 52 -10.926 9.754 -4.579 1.00 0.00 C ATOM 718 O SER A 52 -10.339 9.715 -5.660 1.00 0.00 O ATOM 719 CB SER A 52 -12.859 8.296 -3.952 1.00 0.00 C ATOM 720 OG SER A 52 -13.247 7.821 -5.230 1.00 0.00 O ATOM 0 H SER A 52 -11.673 8.435 -1.796 1.00 0.00 H new ATOM 0 HA SER A 52 -10.858 7.629 -4.361 1.00 0.00 H new ATOM 0 HB2 SER A 52 -13.191 7.597 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 52 -13.350 9.248 -3.750 1.00 0.00 H new ATOM 0 HG SER A 52 -14.221 7.716 -5.258 1.00 0.00 H new ATOM 726 N GLY A 53 -11.235 10.892 -3.965 1.00 0.00 N ATOM 727 CA GLY A 53 -10.886 12.172 -4.554 1.00 0.00 C ATOM 728 C GLY A 53 -9.391 12.423 -4.552 1.00 0.00 C ATOM 729 O GLY A 53 -8.660 11.681 -3.897 1.00 0.00 O ATOM 0 H GLY A 53 -11.721 10.951 -3.070 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -11.256 12.210 -5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -11.386 12.970 -4.005 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.725 0.507 14.083 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.471 1.279 6.472 1.00 0.00 ZN