USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 369 hydrogens (12 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 50 CY1 H2 : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= 0.663 K(o=1.3,f=0.092) USER MOD Set 1.2: A 43 SER OG : rot -50:sc= 0.682 USER MOD Single : A 1 LEU N :NH3+ -136:sc= -1.81! (180deg=-4.53!) USER MOD Single : A 2 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.9) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 92:sc= 0.0377 USER MOD Single : A 9 GLN : amide:sc= -0.0266 K(o=-0.027,f=-2.4!) USER MOD Single : A 10 ASN : amide:sc= -0.803 K(o=-0.8,f=-0.19) USER MOD Single : A 12 TYR OH : rot 151:sc= -0.389 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 21:sc= 1.26 USER MOD Single : A 30 ASN : amide:sc= -0.0126 K(o=-0.013,f=-2.8!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0048 USER MOD Single : A 35 THR OG1 : rot -4:sc= 0.892 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.0284 K(o=0.028,f=-0.77) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.074 4.404 13.302 1.00 0.00 N ATOM 2 CA LEU A 1 -0.393 4.568 13.133 1.00 0.00 C ATOM 3 C LEU A 1 -1.044 3.272 12.664 1.00 0.00 C ATOM 4 O LEU A 1 -2.028 2.812 13.245 1.00 0.00 O ATOM 5 CB LEU A 1 -0.647 5.682 12.112 1.00 0.00 C ATOM 6 CG LEU A 1 -0.422 7.104 12.628 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.168 7.324 13.936 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.064 7.376 12.807 1.00 0.00 C ATOM 0 H1 LEU A 1 1.373 4.853 14.191 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.309 3.391 13.329 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.568 4.853 12.504 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.834 4.829 14.095 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.001 5.518 11.251 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.674 5.600 11.757 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.814 7.804 11.890 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.995 8.341 14.287 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.235 7.172 13.776 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.808 6.617 14.683 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.206 8.392 13.175 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.479 6.669 13.525 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.573 7.262 11.850 1.00 0.00 H new ATOM 22 N GLN A 2 -0.492 2.691 11.606 1.00 0.00 N ATOM 23 CA GLN A 2 -1.019 1.450 11.050 1.00 0.00 C ATOM 24 C GLN A 2 0.022 0.337 11.110 1.00 0.00 C ATOM 25 O GLN A 2 1.209 0.584 10.897 1.00 0.00 O ATOM 26 CB GLN A 2 -1.465 1.671 9.604 1.00 0.00 C ATOM 27 CG GLN A 2 -2.486 2.788 9.445 1.00 0.00 C ATOM 28 CD GLN A 2 -3.665 2.642 10.386 1.00 0.00 C ATOM 29 OE1 GLN A 2 -4.112 3.612 10.997 1.00 0.00 O ATOM 30 NE2 GLN A 2 -4.177 1.422 10.508 1.00 0.00 N ATOM 0 H GLN A 2 0.322 3.060 11.115 1.00 0.00 H new ATOM 0 HA GLN A 2 -1.878 1.147 11.649 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.591 1.900 8.994 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -1.890 0.744 9.218 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.000 3.747 9.624 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.847 2.801 8.417 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.775 0.645 9.983 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.972 1.262 11.127 1.00 0.00 H new ATOM 39 N MET A 3 -0.446 -0.885 11.380 1.00 0.00 N ATOM 40 CA MET A 3 0.413 -2.082 11.463 1.00 0.00 C ATOM 41 C MET A 3 -0.193 -3.140 12.380 1.00 0.00 C ATOM 42 O MET A 3 -0.275 -4.312 12.011 1.00 0.00 O ATOM 43 CB MET A 3 1.848 -1.754 11.925 1.00 0.00 C ATOM 44 CG MET A 3 2.913 -2.029 10.869 1.00 0.00 C ATOM 45 SD MET A 3 2.504 -1.345 9.249 1.00 0.00 S ATOM 46 CE MET A 3 3.918 -0.284 8.964 1.00 0.00 C ATOM 0 H MET A 3 -1.433 -1.078 11.549 1.00 0.00 H new ATOM 0 HA MET A 3 0.472 -2.479 10.449 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.896 -0.703 12.211 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.075 -2.338 12.817 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.863 -1.611 11.203 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.054 -3.106 10.776 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.813 0.211 7.999 1.00 0.00 H new ATOM 0 HE2 MET A 3 3.975 0.466 9.753 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.829 -0.883 8.967 1.00 0.00 H new ATOM 56 N ALA A 4 -0.617 -2.727 13.570 1.00 0.00 N ATOM 57 CA ALA A 4 -1.216 -3.631 14.540 1.00 0.00 C ATOM 58 C ALA A 4 -2.132 -4.664 13.882 1.00 0.00 C ATOM 59 O ALA A 4 -3.242 -4.343 13.463 1.00 0.00 O ATOM 60 CB ALA A 4 -1.988 -2.810 15.546 1.00 0.00 C ATOM 0 H ALA A 4 -0.555 -1.759 13.886 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.419 -4.189 15.032 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.445 -3.472 16.282 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.311 -2.120 16.049 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.767 -2.245 15.034 1.00 0.00 H new ATOM 66 N GLY A 5 -1.659 -5.904 13.801 1.00 0.00 N ATOM 67 CA GLY A 5 -2.450 -6.966 13.201 1.00 0.00 C ATOM 68 C GLY A 5 -1.606 -7.985 12.457 1.00 0.00 C ATOM 69 O GLY A 5 -2.097 -9.058 12.103 1.00 0.00 O ATOM 0 H GLY A 5 -0.742 -6.193 14.140 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.019 -7.473 13.981 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.173 -6.529 12.512 1.00 0.00 H new ATOM 73 N GLN A 6 -0.343 -7.645 12.201 1.00 0.00 N ATOM 74 CA GLN A 6 0.562 -8.529 11.477 1.00 0.00 C ATOM 75 C GLN A 6 0.169 -8.572 10.016 1.00 0.00 C ATOM 76 O GLN A 6 -0.292 -9.590 9.499 1.00 0.00 O ATOM 77 CB GLN A 6 0.575 -9.939 12.080 1.00 0.00 C ATOM 78 CG GLN A 6 1.724 -10.178 13.046 1.00 0.00 C ATOM 79 CD GLN A 6 1.253 -10.619 14.417 1.00 0.00 C ATOM 80 OE1 GLN A 6 1.200 -9.822 15.354 1.00 0.00 O ATOM 81 NE2 GLN A 6 0.908 -11.895 14.543 1.00 0.00 N ATOM 0 H GLN A 6 0.075 -6.760 12.487 1.00 0.00 H new ATOM 0 HA GLN A 6 1.574 -8.133 11.564 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.367 -10.111 12.600 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.632 -10.670 11.273 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.389 -10.937 12.633 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.307 -9.263 13.144 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.967 -12.521 13.740 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.584 -12.249 15.443 1.00 0.00 H new ATOM 90 N CYS A 7 0.348 -7.435 9.370 1.00 0.00 N ATOM 91 CA CYS A 7 0.018 -7.283 7.958 1.00 0.00 C ATOM 92 C CYS A 7 0.996 -8.037 7.076 1.00 0.00 C ATOM 93 O CYS A 7 2.199 -8.053 7.336 1.00 0.00 O ATOM 94 CB CYS A 7 0.029 -5.804 7.562 1.00 0.00 C ATOM 95 SG CYS A 7 -1.212 -4.796 8.431 1.00 0.00 S ATOM 0 H CYS A 7 0.724 -6.592 9.803 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.979 -7.697 7.812 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.019 -5.393 7.760 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.141 -5.725 6.488 1.00 0.00 H new ATOM 100 N SER A 8 0.477 -8.640 6.013 1.00 0.00 N ATOM 101 CA SER A 8 1.319 -9.361 5.076 1.00 0.00 C ATOM 102 C SER A 8 2.321 -8.399 4.464 1.00 0.00 C ATOM 103 O SER A 8 2.102 -7.190 4.447 1.00 0.00 O ATOM 104 CB SER A 8 0.473 -10.017 3.982 1.00 0.00 C ATOM 105 OG SER A 8 -0.624 -10.718 4.539 1.00 0.00 O ATOM 0 H SER A 8 -0.517 -8.642 5.782 1.00 0.00 H new ATOM 0 HA SER A 8 1.851 -10.150 5.607 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.110 -9.255 3.293 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.091 -10.703 3.402 1.00 0.00 H new ATOM 0 HG SER A 8 -1.402 -10.124 4.586 1.00 0.00 H new ATOM 111 N GLN A 9 3.427 -8.929 3.985 1.00 0.00 N ATOM 112 CA GLN A 9 4.461 -8.096 3.401 1.00 0.00 C ATOM 113 C GLN A 9 3.902 -7.156 2.345 1.00 0.00 C ATOM 114 O GLN A 9 3.187 -7.566 1.431 1.00 0.00 O ATOM 115 CB GLN A 9 5.581 -8.957 2.813 1.00 0.00 C ATOM 116 CG GLN A 9 6.943 -8.690 3.432 1.00 0.00 C ATOM 117 CD GLN A 9 7.100 -9.335 4.795 1.00 0.00 C ATOM 118 OE1 GLN A 9 6.144 -9.430 5.564 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.312 -9.783 5.100 1.00 0.00 N ATOM 0 H GLN A 9 3.634 -9.928 3.988 1.00 0.00 H new ATOM 0 HA GLN A 9 4.874 -7.482 4.202 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.329 -10.009 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.638 -8.780 1.739 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.720 -9.064 2.766 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.092 -7.614 3.524 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.076 -9.683 4.431 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.479 -10.227 6.003 1.00 0.00 H new ATOM 128 N ASN A 10 4.246 -5.884 2.495 1.00 0.00 N ATOM 129 CA ASN A 10 3.809 -4.843 1.583 1.00 0.00 C ATOM 130 C ASN A 10 2.305 -4.645 1.637 1.00 0.00 C ATOM 131 O ASN A 10 1.688 -4.233 0.653 1.00 0.00 O ATOM 132 CB ASN A 10 4.254 -5.150 0.153 1.00 0.00 C ATOM 133 CG ASN A 10 5.682 -4.714 -0.112 1.00 0.00 C ATOM 134 OD1 ASN A 10 6.507 -5.499 -0.580 1.00 0.00 O ATOM 135 ND2 ASN A 10 5.981 -3.454 0.187 1.00 0.00 N ATOM 0 H ASN A 10 4.837 -5.547 3.255 1.00 0.00 H new ATOM 0 HA ASN A 10 4.279 -3.913 1.903 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.163 -6.220 -0.031 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.587 -4.648 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.926 -3.103 0.030 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.266 -2.838 0.573 1.00 0.00 H new ATOM 142 N GLU A 11 1.719 -4.916 2.792 1.00 0.00 N ATOM 143 CA GLU A 11 0.280 -4.729 2.949 1.00 0.00 C ATOM 144 C GLU A 11 -0.019 -3.479 3.749 1.00 0.00 C ATOM 145 O GLU A 11 0.737 -3.114 4.648 1.00 0.00 O ATOM 146 CB GLU A 11 -0.386 -5.955 3.572 1.00 0.00 C ATOM 147 CG GLU A 11 -1.552 -6.478 2.751 1.00 0.00 C ATOM 148 CD GLU A 11 -1.962 -7.885 3.141 1.00 0.00 C ATOM 149 OE1 GLU A 11 -2.401 -8.078 4.293 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.841 -8.793 2.293 1.00 0.00 O ATOM 0 H GLU A 11 2.203 -5.260 3.621 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.144 -4.603 1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.355 -6.746 3.685 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.738 -5.702 4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.404 -5.809 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.282 -6.463 1.695 1.00 0.00 H new ATOM 157 N TYR A 12 -1.127 -2.809 3.415 1.00 0.00 N ATOM 158 CA TYR A 12 -1.484 -1.581 4.126 1.00 0.00 C ATOM 159 C TYR A 12 -2.757 -1.760 4.932 1.00 0.00 C ATOM 160 O TYR A 12 -3.805 -2.127 4.404 1.00 0.00 O ATOM 161 CB TYR A 12 -1.567 -0.379 3.169 1.00 0.00 C ATOM 162 CG TYR A 12 -2.958 0.178 2.907 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.882 -0.534 2.153 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.345 1.419 3.416 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.145 -0.031 1.909 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.611 1.920 3.178 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.504 1.194 2.424 1.00 0.00 C ATOM 168 OH TYR A 12 -6.762 1.693 2.185 1.00 0.00 O ATOM 0 H TYR A 12 -1.775 -3.087 2.678 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.685 -1.364 4.836 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.948 0.422 3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.130 -0.671 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.608 -1.498 1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.646 1.995 4.004 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.848 -0.597 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.899 2.879 3.583 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.031 2.271 2.929 1.00 0.00 H new ATOM 178 N PHE A 13 -2.632 -1.502 6.223 1.00 0.00 N ATOM 179 CA PHE A 13 -3.743 -1.628 7.156 1.00 0.00 C ATOM 180 C PHE A 13 -4.624 -0.393 7.111 1.00 0.00 C ATOM 181 O PHE A 13 -4.294 0.635 7.701 1.00 0.00 O ATOM 182 CB PHE A 13 -3.210 -1.824 8.582 1.00 0.00 C ATOM 183 CG PHE A 13 -4.229 -2.332 9.569 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.437 -1.677 9.748 1.00 0.00 C ATOM 185 CD2 PHE A 13 -3.972 -3.466 10.324 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.366 -2.143 10.656 1.00 0.00 C ATOM 187 CE2 PHE A 13 -4.899 -3.935 11.234 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.097 -3.273 11.399 1.00 0.00 C ATOM 0 H PHE A 13 -1.759 -1.199 6.655 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.337 -2.495 6.866 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.374 -2.523 8.550 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.817 -0.873 8.943 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.654 -0.791 9.170 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.035 -3.989 10.199 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.304 -1.623 10.785 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.686 -4.820 11.816 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.824 -3.639 12.109 1.00 0.00 H new ATOM 198 N ASP A 14 -5.751 -0.497 6.426 1.00 0.00 N ATOM 199 CA ASP A 14 -6.675 0.627 6.338 1.00 0.00 C ATOM 200 C ASP A 14 -7.540 0.690 7.584 1.00 0.00 C ATOM 201 O ASP A 14 -8.533 -0.021 7.695 1.00 0.00 O ATOM 202 CB ASP A 14 -7.554 0.515 5.093 1.00 0.00 C ATOM 203 CG ASP A 14 -8.388 1.760 4.863 1.00 0.00 C ATOM 204 OD1 ASP A 14 -8.759 2.418 5.858 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.671 2.079 3.689 1.00 0.00 O ATOM 0 H ASP A 14 -6.048 -1.336 5.928 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.091 1.544 6.262 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.924 0.336 4.221 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.213 -0.348 5.193 1.00 0.00 H new ATOM 210 N SER A 15 -7.158 1.549 8.522 1.00 0.00 N ATOM 211 CA SER A 15 -7.902 1.706 9.766 1.00 0.00 C ATOM 212 C SER A 15 -9.392 1.877 9.492 1.00 0.00 C ATOM 213 O SER A 15 -10.229 1.577 10.343 1.00 0.00 O ATOM 214 CB SER A 15 -7.373 2.905 10.552 1.00 0.00 C ATOM 215 OG SER A 15 -7.671 4.121 9.888 1.00 0.00 O ATOM 0 H SER A 15 -6.336 2.148 8.444 1.00 0.00 H new ATOM 0 HA SER A 15 -7.764 0.802 10.360 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.814 2.914 11.549 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.295 2.812 10.681 1.00 0.00 H new ATOM 0 HG SER A 15 -7.324 4.873 10.412 1.00 0.00 H new ATOM 221 N LEU A 16 -9.716 2.352 8.295 1.00 0.00 N ATOM 222 CA LEU A 16 -11.106 2.551 7.908 1.00 0.00 C ATOM 223 C LEU A 16 -11.734 1.232 7.472 1.00 0.00 C ATOM 224 O LEU A 16 -12.944 1.038 7.587 1.00 0.00 O ATOM 225 CB LEU A 16 -11.197 3.575 6.774 1.00 0.00 C ATOM 226 CG LEU A 16 -12.442 4.463 6.802 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.690 3.636 6.533 1.00 0.00 C ATOM 228 CD2 LEU A 16 -12.552 5.187 8.137 1.00 0.00 C ATOM 0 H LEU A 16 -9.036 2.606 7.578 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.654 2.929 8.771 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.314 4.213 6.809 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.169 3.044 5.822 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.351 5.212 6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.567 4.283 6.556 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.611 3.167 5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -13.787 2.865 7.297 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -13.444 5.814 8.138 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.621 4.456 8.943 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.670 5.810 8.287 1.00 0.00 H new ATOM 240 N LEU A 17 -10.899 0.329 6.966 1.00 0.00 N ATOM 241 CA LEU A 17 -11.358 -0.973 6.501 1.00 0.00 C ATOM 242 C LEU A 17 -11.091 -2.069 7.533 1.00 0.00 C ATOM 243 O LEU A 17 -11.754 -3.106 7.524 1.00 0.00 O ATOM 244 CB LEU A 17 -10.652 -1.328 5.194 1.00 0.00 C ATOM 245 CG LEU A 17 -10.813 -0.302 4.071 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.852 -0.603 2.930 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.249 -0.280 3.570 1.00 0.00 C ATOM 0 H LEU A 17 -9.895 0.478 6.868 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.435 -0.910 6.344 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.589 -1.458 5.397 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.030 -2.289 4.844 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.574 0.684 4.469 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.981 0.137 2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.827 -0.566 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.059 -1.597 2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.345 0.456 2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.517 -1.266 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.916 -0.014 4.390 1.00 0.00 H new ATOM 259 N HIS A 18 -10.105 -1.850 8.404 1.00 0.00 N ATOM 260 CA HIS A 18 -9.750 -2.842 9.414 1.00 0.00 C ATOM 261 C HIS A 18 -9.253 -4.108 8.735 1.00 0.00 C ATOM 262 O HIS A 18 -9.745 -5.209 8.986 1.00 0.00 O ATOM 263 CB HIS A 18 -10.945 -3.164 10.298 1.00 0.00 C ATOM 264 CG HIS A 18 -11.434 -1.996 11.099 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.482 -1.194 10.699 1.00 0.00 N ATOM 266 CD2 HIS A 18 -11.011 -1.495 12.285 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.681 -0.250 11.602 1.00 0.00 C ATOM 268 NE2 HIS A 18 -11.802 -0.412 12.575 1.00 0.00 N ATOM 0 H HIS A 18 -9.542 -1.000 8.429 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.959 -2.431 10.042 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.759 -3.531 9.673 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.675 -3.972 10.978 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.202 -1.877 12.890 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.434 0.523 11.553 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.724 0.173 13.407 1.00 0.00 H new ATOM 277 N ALA A 19 -8.274 -3.927 7.869 1.00 0.00 N ATOM 278 CA ALA A 19 -7.689 -5.004 7.119 1.00 0.00 C ATOM 279 C ALA A 19 -6.434 -4.533 6.427 1.00 0.00 C ATOM 280 O ALA A 19 -6.358 -3.409 5.930 1.00 0.00 O ATOM 281 CB ALA A 19 -8.660 -5.519 6.072 1.00 0.00 C ATOM 0 H ALA A 19 -7.863 -3.015 7.670 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.450 -5.807 7.816 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.197 -6.334 5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.564 -5.881 6.561 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.917 -4.712 5.386 1.00 0.00 H new ATOM 287 N CYS A 20 -5.475 -5.414 6.369 1.00 0.00 N ATOM 288 CA CYS A 20 -4.232 -5.121 5.690 1.00 0.00 C ATOM 289 C CYS A 20 -4.388 -5.452 4.209 1.00 0.00 C ATOM 290 O CYS A 20 -4.527 -6.614 3.826 1.00 0.00 O ATOM 291 CB CYS A 20 -3.066 -5.901 6.301 1.00 0.00 C ATOM 292 SG CYS A 20 -2.956 -5.785 8.116 1.00 0.00 S ATOM 0 H CYS A 20 -5.525 -6.345 6.783 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.004 -4.061 5.806 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.159 -6.950 6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.134 -5.537 5.868 1.00 0.00 H new ATOM 297 N ILE A 21 -4.405 -4.410 3.393 1.00 0.00 N ATOM 298 CA ILE A 21 -4.590 -4.547 1.949 1.00 0.00 C ATOM 299 C ILE A 21 -3.320 -4.222 1.179 1.00 0.00 C ATOM 300 O ILE A 21 -2.576 -3.324 1.552 1.00 0.00 O ATOM 301 CB ILE A 21 -5.697 -3.582 1.480 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.062 -4.048 1.984 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.725 -3.424 -0.040 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.236 -3.906 3.474 1.00 0.00 C ATOM 0 H ILE A 21 -4.292 -3.446 3.707 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.861 -5.584 1.752 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.468 -2.605 1.905 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.841 -3.476 1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.205 -5.093 1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.522 -2.735 -0.320 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.768 -3.031 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.905 -4.394 -0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.228 -4.256 3.759 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.480 -4.500 3.987 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.126 -2.859 3.755 1.00 0.00 H new ATOM 316 N PRO A 22 -3.067 -4.923 0.067 1.00 0.00 N ATOM 317 CA PRO A 22 -1.890 -4.656 -0.752 1.00 0.00 C ATOM 318 C PRO A 22 -1.845 -3.204 -1.218 1.00 0.00 C ATOM 319 O PRO A 22 -2.860 -2.642 -1.628 1.00 0.00 O ATOM 320 CB PRO A 22 -2.041 -5.608 -1.947 1.00 0.00 C ATOM 321 CG PRO A 22 -3.477 -6.014 -1.940 1.00 0.00 C ATOM 322 CD PRO A 22 -3.898 -5.999 -0.495 1.00 0.00 C ATOM 0 HA PRO A 22 -0.964 -4.813 -0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.776 -5.113 -2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.386 -6.473 -1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.081 -5.326 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.606 -7.005 -2.375 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.962 -5.790 -0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.709 -6.955 -0.007 1.00 0.00 H new ATOM 330 N CYS A 23 -0.665 -2.598 -1.138 1.00 0.00 N ATOM 331 CA CYS A 23 -0.491 -1.202 -1.536 1.00 0.00 C ATOM 332 C CYS A 23 -0.545 -1.037 -3.053 1.00 0.00 C ATOM 333 O CYS A 23 -0.911 0.025 -3.553 1.00 0.00 O ATOM 334 CB CYS A 23 0.836 -0.641 -1.006 1.00 0.00 C ATOM 335 SG CYS A 23 1.350 -1.307 0.613 1.00 0.00 S ATOM 0 H CYS A 23 0.186 -3.050 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.317 -0.642 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.620 -0.848 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.752 0.443 -0.928 1.00 0.00 H new ATOM 340 N GLN A 24 -0.175 -2.084 -3.783 1.00 0.00 N ATOM 341 CA GLN A 24 -0.184 -2.029 -5.246 1.00 0.00 C ATOM 342 C GLN A 24 -1.600 -1.877 -5.770 1.00 0.00 C ATOM 343 O GLN A 24 -1.886 -1.010 -6.595 1.00 0.00 O ATOM 344 CB GLN A 24 0.459 -3.282 -5.857 1.00 0.00 C ATOM 345 CG GLN A 24 1.475 -3.966 -4.957 1.00 0.00 C ATOM 346 CD GLN A 24 2.344 -4.956 -5.707 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.102 -6.164 -5.671 1.00 0.00 O ATOM 348 NE2 GLN A 24 3.364 -4.450 -6.391 1.00 0.00 N ATOM 0 H GLN A 24 0.133 -2.975 -3.393 1.00 0.00 H new ATOM 0 HA GLN A 24 0.403 -1.159 -5.541 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.327 -3.995 -6.105 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.947 -3.007 -6.792 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.109 -3.211 -4.492 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.952 -4.483 -4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.527 -3.443 -6.393 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.984 -5.068 -6.914 1.00 0.00 H new ATOM 357 N LEU A 25 -2.477 -2.731 -5.279 1.00 0.00 N ATOM 358 CA LEU A 25 -3.873 -2.714 -5.682 1.00 0.00 C ATOM 359 C LEU A 25 -4.612 -1.508 -5.100 1.00 0.00 C ATOM 360 O LEU A 25 -5.790 -1.296 -5.392 1.00 0.00 O ATOM 361 CB LEU A 25 -4.567 -4.006 -5.246 1.00 0.00 C ATOM 362 CG LEU A 25 -5.810 -4.379 -6.059 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.563 -5.644 -6.867 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.015 -4.553 -5.147 1.00 0.00 C ATOM 0 H LEU A 25 -2.246 -3.451 -4.595 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.901 -2.636 -6.769 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.850 -4.825 -5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.851 -3.912 -4.198 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.021 -3.565 -6.753 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.458 -5.892 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.730 -5.482 -7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.324 -6.466 -6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.888 -4.818 -5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.814 -5.346 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.208 -3.620 -4.617 1.00 0.00 H new ATOM 376 N ARG A 26 -3.926 -0.722 -4.273 1.00 0.00 N ATOM 377 CA ARG A 26 -4.547 0.451 -3.660 1.00 0.00 C ATOM 378 C ARG A 26 -3.733 1.727 -3.873 1.00 0.00 C ATOM 379 O ARG A 26 -4.095 2.795 -3.380 1.00 0.00 O ATOM 380 CB ARG A 26 -4.763 0.229 -2.164 1.00 0.00 C ATOM 381 CG ARG A 26 -6.068 0.809 -1.649 1.00 0.00 C ATOM 382 CD ARG A 26 -7.166 -0.241 -1.592 1.00 0.00 C ATOM 383 NE ARG A 26 -8.239 0.060 -2.537 1.00 0.00 N ATOM 384 CZ ARG A 26 -9.144 -0.829 -2.941 1.00 0.00 C ATOM 385 NH1 ARG A 26 -9.115 -2.073 -2.480 1.00 0.00 N ATOM 386 NH2 ARG A 26 -10.082 -0.470 -3.807 1.00 0.00 N ATOM 0 H ARG A 26 -2.951 -0.873 -4.014 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.509 0.584 -4.156 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.743 -0.841 -1.957 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.934 0.676 -1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.913 1.228 -0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.382 1.629 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.746 -1.222 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.572 -0.291 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.298 1.008 -2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.397 -2.353 -1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.811 -2.749 -2.793 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.109 0.486 -4.162 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.776 -1.150 -4.118 1.00 0.00 H new ATOM 400 N CYS A 27 -2.631 1.599 -4.593 1.00 0.00 N ATOM 401 CA CYS A 27 -1.731 2.737 -4.876 1.00 0.00 C ATOM 402 C CYS A 27 -2.501 4.036 -5.136 1.00 0.00 C ATOM 403 O CYS A 27 -1.985 5.126 -4.889 1.00 0.00 O ATOM 404 CB CYS A 27 -0.803 2.463 -6.078 1.00 0.00 C ATOM 405 SG CYS A 27 0.967 2.660 -5.700 1.00 0.00 S ATOM 0 H CYS A 27 -2.324 0.716 -5.001 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.126 2.855 -3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.978 1.448 -6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.069 3.138 -6.891 1.00 0.00 H new ATOM 410 N SER A 28 -3.726 3.924 -5.646 1.00 0.00 N ATOM 411 CA SER A 28 -4.532 5.081 -5.937 1.00 0.00 C ATOM 412 C SER A 28 -5.992 4.853 -5.557 1.00 0.00 C ATOM 413 O SER A 28 -6.895 5.027 -6.377 1.00 0.00 O ATOM 414 CB SER A 28 -4.415 5.451 -7.416 1.00 0.00 C ATOM 415 OG SER A 28 -3.413 6.431 -7.622 1.00 0.00 O ATOM 0 H SER A 28 -4.173 3.033 -5.863 1.00 0.00 H new ATOM 0 HA SER A 28 -4.158 5.910 -5.336 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.181 4.560 -7.999 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.373 5.825 -7.777 1.00 0.00 H new ATOM 0 HG SER A 28 -3.358 6.648 -8.576 1.00 0.00 H new ATOM 421 N SER A 29 -6.215 4.471 -4.306 1.00 0.00 N ATOM 422 CA SER A 29 -7.559 4.227 -3.805 1.00 0.00 C ATOM 423 C SER A 29 -7.539 4.035 -2.294 1.00 0.00 C ATOM 424 O SER A 29 -6.561 3.547 -1.729 1.00 0.00 O ATOM 425 CB SER A 29 -8.168 2.998 -4.479 1.00 0.00 C ATOM 426 OG SER A 29 -8.771 3.336 -5.716 1.00 0.00 O ATOM 0 H SER A 29 -5.477 4.323 -3.617 1.00 0.00 H new ATOM 0 HA SER A 29 -8.173 5.096 -4.041 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.393 2.249 -4.642 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.911 2.550 -3.820 1.00 0.00 H new ATOM 0 HG SER A 29 -8.397 4.181 -6.042 1.00 0.00 H new ATOM 432 N ASN A 30 -8.623 4.428 -1.646 1.00 0.00 N ATOM 433 CA ASN A 30 -8.746 4.306 -0.195 1.00 0.00 C ATOM 434 C ASN A 30 -7.565 4.958 0.520 1.00 0.00 C ATOM 435 O ASN A 30 -7.266 4.629 1.668 1.00 0.00 O ATOM 436 CB ASN A 30 -8.846 2.831 0.202 1.00 0.00 C ATOM 437 CG ASN A 30 -10.224 2.255 -0.057 1.00 0.00 C ATOM 438 OD1 ASN A 30 -10.391 1.366 -0.892 1.00 0.00 O ATOM 439 ND2 ASN A 30 -11.221 2.759 0.661 1.00 0.00 N ATOM 0 H ASN A 30 -9.438 4.838 -2.102 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.655 4.826 0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.105 2.257 -0.354 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.604 2.725 1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.170 2.410 0.531 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.037 3.495 1.342 1.00 0.00 H new ATOM 446 N THR A 31 -6.905 5.893 -0.166 1.00 0.00 N ATOM 447 CA THR A 31 -5.755 6.618 0.385 1.00 0.00 C ATOM 448 C THR A 31 -4.934 5.763 1.355 1.00 0.00 C ATOM 449 O THR A 31 -5.172 5.779 2.563 1.00 0.00 O ATOM 450 CB THR A 31 -6.223 7.898 1.086 1.00 0.00 C ATOM 451 OG1 THR A 31 -5.113 8.668 1.511 1.00 0.00 O ATOM 452 CG2 THR A 31 -7.095 7.646 2.298 1.00 0.00 C ATOM 0 H THR A 31 -7.150 6.170 -1.117 1.00 0.00 H new ATOM 0 HA THR A 31 -5.106 6.873 -0.453 1.00 0.00 H new ATOM 0 HB THR A 31 -6.817 8.428 0.342 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.430 9.482 1.955 1.00 0.00 H new ATOM 0 HG21 THR A 31 -7.387 8.598 2.741 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.987 7.097 1.997 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.539 7.061 3.031 1.00 0.00 H new ATOM 460 N PRO A 32 -3.964 4.984 0.837 1.00 0.00 N ATOM 461 CA PRO A 32 -3.117 4.113 1.640 1.00 0.00 C ATOM 462 C PRO A 32 -1.702 4.663 1.852 1.00 0.00 C ATOM 463 O PRO A 32 -0.724 4.032 1.447 1.00 0.00 O ATOM 464 CB PRO A 32 -3.064 2.882 0.748 1.00 0.00 C ATOM 465 CG PRO A 32 -2.996 3.441 -0.642 1.00 0.00 C ATOM 466 CD PRO A 32 -3.622 4.846 -0.585 1.00 0.00 C ATOM 0 HA PRO A 32 -3.497 3.964 2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.194 2.264 0.972 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.945 2.254 0.883 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -1.964 3.491 -0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -3.537 2.804 -1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.922 5.616 -0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.502 4.924 -1.224 1.00 0.00 H new ATOM 474 N PRO A 33 -1.561 5.849 2.468 1.00 0.00 N ATOM 475 CA PRO A 33 -0.257 6.468 2.693 1.00 0.00 C ATOM 476 C PRO A 33 0.395 6.095 4.014 1.00 0.00 C ATOM 477 O PRO A 33 -0.185 5.395 4.843 1.00 0.00 O ATOM 478 CB PRO A 33 -0.618 7.937 2.699 1.00 0.00 C ATOM 479 CG PRO A 33 -1.936 7.970 3.390 1.00 0.00 C ATOM 480 CD PRO A 33 -2.651 6.711 2.968 1.00 0.00 C ATOM 0 HA PRO A 33 0.472 6.154 1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.127 8.531 3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.685 8.338 1.688 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.810 8.004 4.472 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.504 8.856 3.107 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -3.178 6.249 3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.393 6.910 2.194 1.00 0.00 H new ATOM 488 N LEU A 34 1.621 6.583 4.178 1.00 0.00 N ATOM 489 CA LEU A 34 2.428 6.339 5.370 1.00 0.00 C ATOM 490 C LEU A 34 2.822 4.874 5.462 1.00 0.00 C ATOM 491 O LEU A 34 3.999 4.552 5.629 1.00 0.00 O ATOM 492 CB LEU A 34 1.713 6.805 6.651 1.00 0.00 C ATOM 493 CG LEU A 34 0.671 7.917 6.462 1.00 0.00 C ATOM 494 CD1 LEU A 34 -0.687 7.477 6.990 1.00 0.00 C ATOM 495 CD2 LEU A 34 1.122 9.195 7.156 1.00 0.00 C ATOM 0 H LEU A 34 2.087 7.164 3.481 1.00 0.00 H new ATOM 0 HA LEU A 34 3.338 6.932 5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.221 5.944 7.105 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.465 7.153 7.359 1.00 0.00 H new ATOM 0 HG LEU A 34 0.576 8.117 5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.411 8.279 6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.017 6.590 6.450 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.607 7.246 8.052 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.371 9.972 7.011 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.247 9.005 8.222 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.071 9.524 6.732 1.00 0.00 H new ATOM 507 N THR A 35 1.850 3.988 5.323 1.00 0.00 N ATOM 508 CA THR A 35 2.117 2.570 5.362 1.00 0.00 C ATOM 509 C THR A 35 2.629 2.092 4.006 1.00 0.00 C ATOM 510 O THR A 35 2.994 0.926 3.854 1.00 0.00 O ATOM 511 CB THR A 35 0.848 1.814 5.748 1.00 0.00 C ATOM 512 OG1 THR A 35 1.000 0.424 5.520 1.00 0.00 O ATOM 513 CG2 THR A 35 -0.379 2.275 4.990 1.00 0.00 C ATOM 0 H THR A 35 0.870 4.231 5.182 1.00 0.00 H new ATOM 0 HA THR A 35 2.885 2.374 6.110 1.00 0.00 H new ATOM 0 HB THR A 35 0.700 2.024 6.807 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.869 0.254 5.100 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.245 1.697 5.313 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.554 3.332 5.190 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.223 2.129 3.921 1.00 0.00 H new ATOM 521 N CYS A 36 2.666 2.998 3.017 1.00 0.00 N ATOM 522 CA CYS A 36 3.140 2.625 1.686 1.00 0.00 C ATOM 523 C CYS A 36 3.212 3.823 0.741 1.00 0.00 C ATOM 524 O CYS A 36 2.981 3.684 -0.461 1.00 0.00 O ATOM 525 CB CYS A 36 2.224 1.552 1.092 1.00 0.00 C ATOM 526 SG CYS A 36 2.917 -0.131 1.142 1.00 0.00 S ATOM 0 H CYS A 36 2.379 3.972 3.114 1.00 0.00 H new ATOM 0 HA CYS A 36 4.151 2.234 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.277 1.559 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.003 1.811 0.057 1.00 0.00 H new ATOM 531 N GLN A 37 3.534 4.996 1.274 1.00 0.00 N ATOM 532 CA GLN A 37 3.627 6.196 0.448 1.00 0.00 C ATOM 533 C GLN A 37 4.886 6.168 -0.405 1.00 0.00 C ATOM 534 O GLN A 37 4.884 6.603 -1.556 1.00 0.00 O ATOM 535 CB GLN A 37 3.609 7.454 1.320 1.00 0.00 C ATOM 536 CG GLN A 37 2.418 8.360 1.054 1.00 0.00 C ATOM 537 CD GLN A 37 2.823 9.800 0.803 1.00 0.00 C ATOM 538 OE1 GLN A 37 2.755 10.290 -0.324 1.00 0.00 O ATOM 539 NE2 GLN A 37 3.249 10.486 1.858 1.00 0.00 N ATOM 0 H GLN A 37 3.733 5.142 2.264 1.00 0.00 H new ATOM 0 HA GLN A 37 2.761 6.217 -0.214 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.604 7.159 2.369 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.528 8.016 1.152 1.00 0.00 H new ATOM 0 HG2 GLN A 37 1.868 7.986 0.191 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.739 8.321 1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.289 10.040 2.774 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.536 11.459 1.752 1.00 0.00 H new ATOM 548 N ARG A 38 5.954 5.644 0.169 1.00 0.00 N ATOM 549 CA ARG A 38 7.224 5.543 -0.534 1.00 0.00 C ATOM 550 C ARG A 38 7.193 4.373 -1.508 1.00 0.00 C ATOM 551 O ARG A 38 7.691 4.469 -2.627 1.00 0.00 O ATOM 552 CB ARG A 38 8.371 5.368 0.465 1.00 0.00 C ATOM 553 CG ARG A 38 9.112 6.660 0.771 1.00 0.00 C ATOM 554 CD ARG A 38 9.745 6.623 2.153 1.00 0.00 C ATOM 555 NE ARG A 38 11.005 7.363 2.189 1.00 0.00 N ATOM 556 CZ ARG A 38 11.221 8.444 2.940 1.00 0.00 C ATOM 557 NH1 ARG A 38 10.265 8.924 3.727 1.00 0.00 N ATOM 558 NH2 ARG A 38 12.401 9.047 2.904 1.00 0.00 N ATOM 0 H ARG A 38 5.969 5.281 1.122 1.00 0.00 H new ATOM 0 HA ARG A 38 7.387 6.463 -1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.974 4.958 1.393 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.078 4.638 0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.884 6.825 0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.421 7.501 0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.053 7.046 2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.922 5.588 2.445 1.00 0.00 H new ATOM 0 HE ARG A 38 11.769 7.031 1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.355 8.465 3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.441 9.751 4.297 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.141 8.684 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.569 9.874 3.477 1.00 0.00 H new ATOM 572 N TYR A 39 6.598 3.267 -1.070 1.00 0.00 N ATOM 573 CA TYR A 39 6.502 2.075 -1.894 1.00 0.00 C ATOM 574 C TYR A 39 5.543 2.269 -3.058 1.00 0.00 C ATOM 575 O TYR A 39 5.771 1.744 -4.148 1.00 0.00 O ATOM 576 CB TYR A 39 6.065 0.873 -1.054 1.00 0.00 C ATOM 577 CG TYR A 39 6.200 -0.444 -1.783 1.00 0.00 C ATOM 578 CD1 TYR A 39 5.217 -0.873 -2.667 1.00 0.00 C ATOM 579 CD2 TYR A 39 7.318 -1.248 -1.604 1.00 0.00 C ATOM 580 CE1 TYR A 39 5.343 -2.069 -3.348 1.00 0.00 C ATOM 581 CE2 TYR A 39 7.451 -2.446 -2.280 1.00 0.00 C ATOM 582 CZ TYR A 39 6.460 -2.852 -3.153 1.00 0.00 C ATOM 583 OH TYR A 39 6.588 -4.044 -3.832 1.00 0.00 O ATOM 0 H TYR A 39 6.175 3.176 -0.146 1.00 0.00 H new ATOM 0 HA TYR A 39 7.494 1.885 -2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.662 0.839 -0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.027 1.008 -0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.341 -0.262 -2.824 1.00 0.00 H new ATOM 0 HD2 TYR A 39 8.096 -0.932 -0.925 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.569 -2.389 -4.030 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.325 -3.062 -2.127 1.00 0.00 H new ATOM 0 HH TYR A 39 7.433 -4.473 -3.583 1.00 0.00 H new ATOM 593 N CYS A 40 4.473 3.026 -2.837 1.00 0.00 N ATOM 594 CA CYS A 40 3.507 3.267 -3.902 1.00 0.00 C ATOM 595 C CYS A 40 4.191 3.936 -5.083 1.00 0.00 C ATOM 596 O CYS A 40 4.032 3.509 -6.226 1.00 0.00 O ATOM 597 CB CYS A 40 2.330 4.117 -3.412 1.00 0.00 C ATOM 598 SG CYS A 40 1.059 4.417 -4.683 1.00 0.00 S ATOM 0 H CYS A 40 4.255 3.475 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 40 3.107 2.304 -4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.867 3.622 -2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.709 5.075 -3.057 1.00 0.00 H new ATOM 603 N ASN A 41 4.973 4.973 -4.804 1.00 0.00 N ATOM 604 CA ASN A 41 5.691 5.673 -5.855 1.00 0.00 C ATOM 605 C ASN A 41 6.703 4.746 -6.513 1.00 0.00 C ATOM 606 O ASN A 41 7.151 4.986 -7.633 1.00 0.00 O ATOM 607 CB ASN A 41 6.363 6.943 -5.301 1.00 0.00 C ATOM 608 CG ASN A 41 7.883 6.888 -5.321 1.00 0.00 C ATOM 609 OD1 ASN A 41 8.535 7.701 -5.975 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.450 5.926 -4.604 1.00 0.00 N ATOM 0 H ASN A 41 5.123 5.343 -3.865 1.00 0.00 H new ATOM 0 HA ASN A 41 4.979 5.985 -6.619 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.032 7.803 -5.884 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.027 7.104 -4.276 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.466 5.839 -4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.870 5.274 -4.077 1.00 0.00 H new ATOM 617 N ALA A 42 7.033 3.673 -5.814 1.00 0.00 N ATOM 618 CA ALA A 42 7.965 2.683 -6.326 1.00 0.00 C ATOM 619 C ALA A 42 7.220 1.416 -6.719 1.00 0.00 C ATOM 620 O ALA A 42 7.782 0.321 -6.733 1.00 0.00 O ATOM 621 CB ALA A 42 9.047 2.382 -5.300 1.00 0.00 C ATOM 0 H ALA A 42 6.667 3.465 -4.885 1.00 0.00 H new ATOM 0 HA ALA A 42 8.450 3.087 -7.215 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.734 1.638 -5.703 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.595 3.296 -5.070 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.588 1.996 -4.390 1.00 0.00 H new ATOM 627 N SER A 43 5.945 1.587 -7.037 1.00 0.00 N ATOM 628 CA SER A 43 5.090 0.477 -7.436 1.00 0.00 C ATOM 629 C SER A 43 3.756 0.982 -7.985 1.00 0.00 C ATOM 630 O SER A 43 2.748 0.278 -7.922 1.00 0.00 O ATOM 631 CB SER A 43 4.846 -0.455 -6.250 1.00 0.00 C ATOM 632 OG SER A 43 4.441 -1.742 -6.685 1.00 0.00 O ATOM 0 H SER A 43 5.476 2.493 -7.026 1.00 0.00 H new ATOM 0 HA SER A 43 5.600 -0.075 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.756 -0.539 -5.656 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.080 -0.030 -5.601 1.00 0.00 H new ATOM 0 HG SER A 43 3.704 -1.654 -7.325 1.00 0.00 H new ATOM 638 N VAL A 44 3.755 2.198 -8.530 1.00 0.00 N ATOM 639 CA VAL A 44 2.549 2.781 -9.095 1.00 0.00 C ATOM 640 C VAL A 44 2.649 2.841 -10.608 1.00 0.00 C ATOM 641 O VAL A 44 2.316 3.845 -11.238 1.00 0.00 O ATOM 642 CB VAL A 44 2.267 4.192 -8.529 1.00 0.00 C ATOM 643 CG1 VAL A 44 3.307 5.195 -9.013 1.00 0.00 C ATOM 644 CG2 VAL A 44 0.861 4.642 -8.902 1.00 0.00 C ATOM 0 H VAL A 44 4.579 2.795 -8.590 1.00 0.00 H new ATOM 0 HA VAL A 44 1.716 2.137 -8.812 1.00 0.00 H new ATOM 0 HB VAL A 44 2.335 4.144 -7.442 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.084 6.179 -8.600 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.297 4.879 -8.685 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.285 5.246 -10.102 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.678 5.637 -8.496 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.764 4.669 -9.987 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.134 3.943 -8.490 1.00 0.00 H new ATOM 654 N THR A 45 3.112 1.743 -11.173 1.00 0.00 N ATOM 655 CA THR A 45 3.270 1.623 -12.613 1.00 0.00 C ATOM 656 C THR A 45 4.194 2.711 -13.152 1.00 0.00 C ATOM 657 O THR A 45 4.539 3.655 -12.441 1.00 0.00 O ATOM 658 CB THR A 45 1.906 1.712 -13.289 1.00 0.00 C ATOM 659 OG1 THR A 45 0.962 0.890 -12.625 1.00 0.00 O ATOM 660 CG2 THR A 45 1.922 1.307 -14.747 1.00 0.00 C ATOM 0 H THR A 45 3.389 0.911 -10.651 1.00 0.00 H new ATOM 0 HA THR A 45 3.721 0.655 -12.833 1.00 0.00 H new ATOM 0 HB THR A 45 1.629 2.764 -13.229 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.093 0.962 -13.073 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.917 1.396 -15.160 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.600 1.959 -15.298 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.260 0.274 -14.834 1.00 0.00 H new ATOM 668 N ASN A 46 4.583 2.574 -14.413 1.00 0.00 N ATOM 669 CA ASN A 46 5.461 3.543 -15.055 1.00 0.00 C ATOM 670 C ASN A 46 5.499 3.320 -16.564 1.00 0.00 C ATOM 671 O ASN A 46 6.274 2.501 -17.059 1.00 0.00 O ATOM 672 CB ASN A 46 6.874 3.445 -14.478 1.00 0.00 C ATOM 673 CG ASN A 46 7.585 4.785 -14.465 1.00 0.00 C ATOM 674 OD1 ASN A 46 7.661 5.450 -13.433 1.00 0.00 O ATOM 675 ND2 ASN A 46 8.113 5.185 -15.616 1.00 0.00 N ATOM 0 H ASN A 46 4.303 1.798 -15.013 1.00 0.00 H new ATOM 0 HA ASN A 46 5.067 4.540 -14.860 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.823 3.054 -13.462 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.455 2.734 -15.065 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.606 6.077 -15.669 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.026 4.601 -16.447 1.00 0.00 H new ATOM 682 N SER A 47 4.656 4.049 -17.292 1.00 0.00 N ATOM 683 CA SER A 47 4.595 3.923 -18.743 1.00 0.00 C ATOM 684 C SER A 47 4.171 2.514 -19.143 1.00 0.00 C ATOM 685 O SER A 47 4.997 1.605 -19.206 1.00 0.00 O ATOM 686 CB SER A 47 5.951 4.258 -19.367 1.00 0.00 C ATOM 687 OG SER A 47 6.109 5.658 -19.522 1.00 0.00 O ATOM 0 H SER A 47 4.007 4.732 -16.900 1.00 0.00 H new ATOM 0 HA SER A 47 3.853 4.629 -19.114 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.751 3.866 -18.739 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.039 3.769 -20.337 1.00 0.00 H new ATOM 0 HG SER A 47 6.984 5.846 -19.921 1.00 0.00 H new ATOM 693 N VAL A 48 2.878 2.349 -19.419 1.00 0.00 N ATOM 694 CA VAL A 48 2.315 1.068 -19.822 1.00 0.00 C ATOM 695 C VAL A 48 0.799 1.121 -19.763 1.00 0.00 C ATOM 696 O VAL A 48 0.196 1.015 -18.695 1.00 0.00 O ATOM 697 CB VAL A 48 2.781 -0.112 -18.953 1.00 0.00 C ATOM 698 CG1 VAL A 48 4.027 -0.763 -19.538 1.00 0.00 C ATOM 699 CG2 VAL A 48 3.011 0.321 -17.511 1.00 0.00 C ATOM 0 H VAL A 48 2.193 3.103 -19.368 1.00 0.00 H new ATOM 0 HA VAL A 48 2.671 0.898 -20.838 1.00 0.00 H new ATOM 0 HB VAL A 48 1.985 -0.857 -18.950 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.335 -1.594 -18.904 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.808 -1.132 -20.540 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.831 -0.029 -19.590 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.340 -0.535 -16.922 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.776 1.097 -17.482 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.082 0.712 -17.096 1.00 0.00 H new ATOM 709 N LYS A 49 0.200 1.287 -20.922 1.00 0.00 N ATOM 710 CA LYS A 49 -1.253 1.361 -21.041 1.00 0.00 C ATOM 711 C LYS A 49 -1.792 2.592 -20.319 1.00 0.00 C ATOM 712 O LYS A 49 -2.287 2.498 -19.196 1.00 0.00 O ATOM 713 CB LYS A 49 -1.899 0.094 -20.473 1.00 0.00 C ATOM 714 CG LYS A 49 -2.310 -0.909 -21.540 1.00 0.00 C ATOM 715 CD LYS A 49 -3.320 -1.909 -21.002 1.00 0.00 C ATOM 716 CE LYS A 49 -2.646 -3.198 -20.558 1.00 0.00 C ATOM 717 NZ LYS A 49 -3.499 -4.390 -20.819 1.00 0.00 N ATOM 0 H LYS A 49 0.697 1.375 -21.808 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.505 1.442 -22.098 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.200 -0.384 -19.786 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.777 0.373 -19.891 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.737 -0.381 -22.392 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -1.429 -1.439 -21.902 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.856 -1.469 -20.161 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.060 -2.130 -21.771 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.696 -3.310 -21.081 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.419 -3.141 -19.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.003 -5.248 -20.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.395 -4.296 -20.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.695 -4.460 -21.838 1.00 0.00 H new HETATM 731 N CY1 A 50 -1.598 3.745 -20.958 1.00 0.00 N HETATM 732 CA CY1 A 50 -2.093 5.018 -20.431 1.00 0.00 C HETATM 733 CB CY1 A 50 -1.163 6.140 -20.915 1.00 0.00 C HETATM 734 SG CY1 A 50 -1.187 7.506 -19.736 1.00 0.00 S HETATM 735 CD CY1 A 50 0.528 8.284 -19.941 1.00 0.00 C HETATM 736 NE CY1 A 50 0.334 9.717 -19.765 1.00 0.00 N HETATM 737 CZ CY1 A 50 1.337 10.600 -19.831 1.00 0.00 C HETATM 738 OAC CY1 A 50 2.471 10.234 -20.043 1.00 0.00 O HETATM 739 CM CY1 A 50 0.964 12.039 -19.622 1.00 0.00 C HETATM 740 C CY1 A 50 -3.557 5.277 -20.779 1.00 0.00 C HETATM 741 O CY1 A 50 -4.117 4.770 -21.723 1.00 0.00 O HETATM 0 HM3 CY1 A 50 0.244 12.343 -20.382 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 0.520 12.160 -18.634 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 1.856 12.661 -19.698 1.00 0.00 H new HETATM 0 HE CY1 A 50 -0.608 10.063 -19.583 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 1.227 7.890 -19.204 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 0.943 8.063 -20.924 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 -0.147 5.761 -21.025 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 -1.481 6.490 -21.897 1.00 0.00 H new HETATM 0 HA CY1 A 50 -2.075 4.981 -19.342 1.00 0.00 H new HETATM 0 H CY1 A 50 -0.762 3.725 -21.541 1.00 0.00 H new HETATM 752 N NH2 A 51 -4.232 6.139 -20.024 1.00 0.00 N TER 755 NH2 A 51