USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 135 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 THR OG1 : rot 76:sc= -0.313 USER MOD Set 1.2: A 68 HIS : no HE2:sc= -12.8! C(o=-13!,f=-7.6!) USER MOD Set 1.3: A 71 GLN : amide:sc= -0.136 K(o=-13,f=-8.2) USER MOD Set 2.1: A 27 MET CE :methyl -159:sc= -9.53! (180deg=-9.85!) USER MOD Set 2.2: A 54 TYR OH : rot 180:sc= -1.83 USER MOD Single : A 4 HIS : no HE2:sc= -6.99! C(o=-7!,f=-7.3!) USER MOD Single : A 5 THR OG1 : rot -30:sc= -3.01! USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.375 USER MOD Single : A 9 SER OG : rot -87:sc= -0.214 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -83:sc= 1.16 USER MOD Single : A 24 TYR OH : rot 180:sc= -2.26 USER MOD Single : A 26 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.211) USER MOD Single : A 34 SER OG : rot 60:sc= 0.525 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -51:sc= 1.11 USER MOD Single : A 50 SER OG : rot -58:sc= 1.05 USER MOD Single : A 51 LYS NZ :NH3+ -130:sc= -2.01! (180deg=-6.16!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 46:sc= 1.07 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 141:sc= -1.4 (180deg=-3.14!) USER MOD Single : A 66 ASN : amide:sc= -12.6! C(o=-13!,f=-8!) USER MOD Single : A 70 LYS NZ :NH3+ 147:sc= -2.53 (180deg=-4.22!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.565 11.268 -5.010 1.00 0.00 N ATOM 13 CA VAL A 2 4.000 10.049 -5.709 1.00 0.00 C ATOM 14 C VAL A 2 2.852 9.051 -5.759 1.00 0.00 C ATOM 15 O VAL A 2 1.895 9.378 -6.398 1.00 0.00 O ATOM 16 CB VAL A 2 5.204 9.448 -5.015 1.00 0.00 C ATOM 17 CG1 VAL A 2 4.937 9.451 -3.496 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.614 8.148 -5.745 1.00 0.00 C ATOM 0 HA VAL A 2 4.289 10.303 -6.729 1.00 0.00 H new ATOM 0 HB VAL A 2 6.125 10.027 -5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.793 9.022 -2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.782 10.475 -3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.047 8.859 -3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.481 7.710 -5.250 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.786 7.440 -5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.865 8.376 -6.781 1.00 0.00 H new ATOM 20 N CYS A 3 2.810 8.034 -4.923 1.00 0.00 N ATOM 21 CA CYS A 3 1.783 7.013 -5.005 1.00 0.00 C ATOM 22 C CYS A 3 0.437 7.653 -4.847 1.00 0.00 C ATOM 23 O CYS A 3 0.256 8.436 -3.935 1.00 0.00 O ATOM 24 CB CYS A 3 2.006 6.163 -3.813 1.00 0.00 C ATOM 25 SG CYS A 3 1.532 6.593 -2.109 1.00 0.00 S ATOM 0 H CYS A 3 3.483 7.891 -4.170 1.00 0.00 H new ATOM 0 HA CYS A 3 1.822 6.469 -5.949 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.515 5.214 -4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.078 5.967 -3.783 1.00 0.00 H new ATOM 27 N HIS A 4 -0.488 7.173 -5.636 1.00 0.00 N ATOM 28 CA HIS A 4 -1.819 7.776 -5.651 1.00 0.00 C ATOM 29 C HIS A 4 -2.881 6.698 -5.466 1.00 0.00 C ATOM 30 O HIS A 4 -3.731 6.432 -6.316 1.00 0.00 O ATOM 31 CB HIS A 4 -2.052 8.593 -6.927 1.00 0.00 C ATOM 32 CG HIS A 4 -1.083 9.745 -7.168 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.192 9.773 -8.147 1.00 0.00 N ATOM 34 CD2 HIS A 4 -1.009 10.915 -6.551 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.432 10.948 -8.117 1.00 0.00 C ATOM 36 NE2 HIS A 4 -0.061 11.659 -7.112 1.00 0.00 N ATOM 0 H HIS A 4 -0.361 6.383 -6.269 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.893 8.474 -4.817 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.003 7.918 -7.781 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.064 8.996 -6.897 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -0.014 9.021 -8.812 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.626 11.218 -5.718 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.208 11.268 -8.796 1.00 0.00 H new ATOM 39 N THR A 5 -2.726 5.984 -4.368 1.00 0.00 N ATOM 40 CA THR A 5 -3.647 4.894 -4.107 1.00 0.00 C ATOM 41 C THR A 5 -3.972 4.765 -2.620 1.00 0.00 C ATOM 42 O THR A 5 -4.693 5.609 -2.107 1.00 0.00 O ATOM 43 CB THR A 5 -3.143 3.588 -4.691 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.010 3.561 -6.086 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.395 2.783 -4.600 1.00 0.00 C ATOM 0 H THR A 5 -2.001 6.129 -3.666 1.00 0.00 H new ATOM 0 HA THR A 5 -4.582 5.135 -4.613 1.00 0.00 H new ATOM 0 HB THR A 5 -2.201 3.324 -4.211 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.673 4.159 -6.489 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.213 1.781 -4.989 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.710 2.716 -3.559 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.179 3.262 -5.186 1.00 0.00 H new ATOM 48 N THR A 6 -3.433 3.703 -2.052 1.00 0.00 N ATOM 49 CA THR A 6 -3.680 3.329 -0.671 1.00 0.00 C ATOM 50 C THR A 6 -2.589 4.122 0.023 1.00 0.00 C ATOM 51 O THR A 6 -2.373 5.244 -0.447 1.00 0.00 O ATOM 52 CB THR A 6 -3.575 1.843 -0.443 1.00 0.00 C ATOM 53 OG1 THR A 6 -3.464 1.171 -1.678 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.721 1.263 0.359 1.00 0.00 C ATOM 0 H THR A 6 -2.803 3.067 -2.542 1.00 0.00 H new ATOM 0 HA THR A 6 -4.686 3.545 -0.312 1.00 0.00 H new ATOM 0 HB THR A 6 -2.676 1.691 0.155 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.558 1.288 -2.034 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.574 0.190 0.481 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.756 1.738 1.339 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.660 1.443 -0.165 1.00 0.00 H new ATOM 57 N ALA A 7 -2.417 3.810 1.297 1.00 0.00 N ATOM 58 CA ALA A 7 -1.523 4.586 2.196 1.00 0.00 C ATOM 59 C ALA A 7 -2.233 5.010 3.460 1.00 0.00 C ATOM 60 O ALA A 7 -2.576 6.190 3.577 1.00 0.00 O ATOM 61 CB ALA A 7 -0.806 5.842 1.617 1.00 0.00 C ATOM 0 H ALA A 7 -2.880 3.023 1.751 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.734 3.856 2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.191 6.299 2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.174 5.546 0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.551 6.560 1.274 1.00 0.00 H new ATOM 63 N THR A 8 -2.563 4.017 4.300 1.00 0.00 N ATOM 64 CA THR A 8 -3.255 4.262 5.584 1.00 0.00 C ATOM 65 C THR A 8 -4.755 4.400 5.319 1.00 0.00 C ATOM 66 O THR A 8 -5.217 5.533 5.456 1.00 0.00 O ATOM 67 CB THR A 8 -2.722 5.574 6.214 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.303 5.572 6.080 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.105 5.803 7.672 1.00 0.00 C ATOM 0 H THR A 8 -2.363 3.034 4.117 1.00 0.00 H new ATOM 0 HA THR A 8 -3.073 3.432 6.267 1.00 0.00 H new ATOM 0 HB THR A 8 -3.194 6.397 5.677 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.936 6.393 6.469 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.682 6.747 8.015 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.191 5.837 7.762 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.716 4.988 8.283 1.00 0.00 H new ATOM 72 N SER A 9 -5.387 3.318 4.802 1.00 0.00 N ATOM 73 CA SER A 9 -6.841 3.198 4.446 1.00 0.00 C ATOM 74 C SER A 9 -7.133 3.205 2.901 1.00 0.00 C ATOM 75 O SER A 9 -6.256 2.726 2.187 1.00 0.00 O ATOM 76 CB SER A 9 -7.625 4.254 5.258 1.00 0.00 C ATOM 77 OG SER A 9 -7.611 5.468 4.476 1.00 0.00 O ATOM 0 H SER A 9 -4.879 2.455 4.608 1.00 0.00 H new ATOM 0 HA SER A 9 -7.196 2.207 4.730 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.647 3.922 5.441 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.163 4.415 6.232 1.00 0.00 H new ATOM 0 HG SER A 9 -6.798 5.977 4.677 1.00 0.00 H new ATOM 80 N PRO A 10 -8.277 3.688 2.343 1.00 0.00 N ATOM 81 CA PRO A 10 -8.478 3.904 0.892 1.00 0.00 C ATOM 82 C PRO A 10 -7.754 5.120 0.318 1.00 0.00 C ATOM 83 O PRO A 10 -7.420 5.116 -0.864 1.00 0.00 O ATOM 84 CB PRO A 10 -9.988 4.064 0.697 1.00 0.00 C ATOM 85 CG PRO A 10 -10.474 4.654 2.012 1.00 0.00 C ATOM 86 CD PRO A 10 -9.601 3.871 2.979 1.00 0.00 C ATOM 0 HA PRO A 10 -8.054 3.055 0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.214 4.722 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.466 3.107 0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.308 5.729 2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.538 4.486 2.178 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.501 4.406 3.923 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.053 2.905 3.206 1.00 0.00 H new ATOM 87 N ILE A 11 -7.473 6.112 1.184 1.00 0.00 N ATOM 88 CA ILE A 11 -6.609 7.284 0.864 1.00 0.00 C ATOM 89 C ILE A 11 -7.290 7.934 -0.322 1.00 0.00 C ATOM 90 O ILE A 11 -8.513 7.838 -0.430 1.00 0.00 O ATOM 91 CB ILE A 11 -5.159 6.900 0.483 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.885 5.528 1.003 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.028 7.766 1.029 1.00 0.00 C ATOM 94 CD1 ILE A 11 -5.026 5.347 2.480 1.00 0.00 C ATOM 0 H ILE A 11 -7.838 6.131 2.136 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.510 7.931 1.736 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.145 7.018 -0.601 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.559 4.831 0.506 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.871 5.249 0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.071 7.378 0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.153 8.791 0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.051 7.749 2.119 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.803 4.313 2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.331 6.010 2.996 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.046 5.586 2.780 1.00 0.00 H new ATOM 96 N SER A 12 -6.524 8.639 -1.134 1.00 0.00 N ATOM 97 CA SER A 12 -7.127 9.299 -2.295 1.00 0.00 C ATOM 98 C SER A 12 -6.066 9.949 -3.162 1.00 0.00 C ATOM 99 O SER A 12 -6.220 11.109 -3.535 1.00 0.00 O ATOM 100 CB SER A 12 -8.096 10.380 -1.796 1.00 0.00 C ATOM 101 OG SER A 12 -9.284 10.304 -2.573 1.00 0.00 O ATOM 0 H SER A 12 -5.519 8.772 -1.026 1.00 0.00 H new ATOM 0 HA SER A 12 -7.652 8.553 -2.892 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.322 10.230 -0.740 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.644 11.368 -1.888 1.00 0.00 H new ATOM 0 HG SER A 12 -9.918 10.986 -2.269 1.00 0.00 H new ATOM 104 N ALA A 13 -4.918 9.280 -3.248 1.00 0.00 N ATOM 105 CA ALA A 13 -3.767 9.759 -4.021 1.00 0.00 C ATOM 106 C ALA A 13 -2.722 10.271 -3.068 1.00 0.00 C ATOM 107 O ALA A 13 -1.594 9.996 -3.403 1.00 0.00 O ATOM 108 CB ALA A 13 -3.965 10.839 -5.101 1.00 0.00 C ATOM 0 H ALA A 13 -4.756 8.387 -2.783 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.496 8.871 -4.592 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.007 11.068 -5.567 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.659 10.473 -5.858 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.370 11.741 -4.643 1.00 0.00 H new ATOM 110 N VAL A 14 -3.137 10.846 -1.924 1.00 0.00 N ATOM 111 CA VAL A 14 -2.315 11.393 -0.823 1.00 0.00 C ATOM 112 C VAL A 14 -0.865 11.462 -1.235 1.00 0.00 C ATOM 113 O VAL A 14 -0.605 12.482 -1.795 1.00 0.00 O ATOM 114 CB VAL A 14 -2.508 10.726 0.537 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.592 11.303 1.631 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.954 11.010 0.940 1.00 0.00 C ATOM 0 H VAL A 14 -4.133 10.949 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.685 12.404 -0.654 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.269 9.666 0.448 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.779 10.786 2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.550 11.166 1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.798 12.366 1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.157 10.557 1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.109 12.087 1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.629 10.589 0.195 1.00 0.00 H new ATOM 118 N THR A 15 -0.253 10.287 -1.189 1.00 0.00 N ATOM 119 CA THR A 15 1.082 9.986 -1.736 1.00 0.00 C ATOM 120 C THR A 15 2.006 9.840 -0.565 1.00 0.00 C ATOM 121 O THR A 15 3.175 10.181 -0.712 1.00 0.00 O ATOM 122 CB THR A 15 1.697 11.037 -2.666 1.00 0.00 C ATOM 123 OG1 THR A 15 1.936 12.251 -1.956 1.00 0.00 O ATOM 124 CG2 THR A 15 0.898 11.318 -3.930 1.00 0.00 C ATOM 0 H THR A 15 -0.685 9.474 -0.751 1.00 0.00 H new ATOM 0 HA THR A 15 0.956 9.094 -2.350 1.00 0.00 H new ATOM 0 HB THR A 15 2.638 10.603 -3.006 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.109 12.776 -1.918 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.411 12.074 -4.524 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.804 10.401 -4.512 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.094 11.680 -3.660 1.00 0.00 H new ATOM 127 N CYS A 16 1.442 9.339 0.548 1.00 0.00 N ATOM 128 CA CYS A 16 2.161 9.080 1.786 1.00 0.00 C ATOM 129 C CYS A 16 2.704 10.386 2.390 1.00 0.00 C ATOM 130 O CYS A 16 2.138 11.441 2.086 1.00 0.00 O ATOM 131 CB CYS A 16 3.213 8.126 1.275 1.00 0.00 C ATOM 132 SG CYS A 16 4.822 8.862 0.804 1.00 0.00 S ATOM 0 H CYS A 16 0.452 9.101 0.602 1.00 0.00 H new ATOM 0 HA CYS A 16 1.583 8.669 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.393 7.374 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.809 7.605 0.407 1.00 0.00 H new ATOM 174 N LEU A 22 7.855 8.865 -4.067 1.00 0.00 N ATOM 175 CA LEU A 22 7.987 7.495 -3.552 1.00 0.00 C ATOM 176 C LEU A 22 6.884 7.174 -2.567 1.00 0.00 C ATOM 177 O LEU A 22 6.506 7.985 -1.727 1.00 0.00 O ATOM 178 CB LEU A 22 9.342 7.275 -2.891 1.00 0.00 C ATOM 179 CG LEU A 22 9.844 5.871 -3.027 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.360 5.889 -3.171 1.00 0.00 C ATOM 181 CD2 LEU A 22 9.422 5.154 -1.778 1.00 0.00 C ATOM 0 HA LEU A 22 7.905 6.824 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.069 7.958 -3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.268 7.527 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 22 9.441 5.370 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.728 4.868 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.635 6.461 -4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.804 6.351 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.762 4.119 -1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.862 5.645 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.335 5.176 -1.695 1.00 0.00 H new ATOM 183 N CYS A 23 6.602 5.883 -2.556 1.00 0.00 N ATOM 184 CA CYS A 23 5.587 5.326 -1.701 1.00 0.00 C ATOM 185 C CYS A 23 5.775 3.930 -1.210 1.00 0.00 C ATOM 186 O CYS A 23 5.497 3.015 -1.979 1.00 0.00 O ATOM 187 CB CYS A 23 4.166 5.540 -2.151 1.00 0.00 C ATOM 188 SG CYS A 23 3.438 7.190 -1.850 1.00 0.00 S ATOM 0 H CYS A 23 7.075 5.196 -3.143 1.00 0.00 H new ATOM 0 HA CYS A 23 5.761 5.956 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.116 5.338 -3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.539 4.798 -1.657 1.00 0.00 H new ATOM 190 N TYR A 24 6.244 3.784 0.032 1.00 0.00 N ATOM 191 CA TYR A 24 6.475 2.435 0.536 1.00 0.00 C ATOM 192 C TYR A 24 5.141 1.689 0.398 1.00 0.00 C ATOM 193 O TYR A 24 4.116 2.144 0.902 1.00 0.00 O ATOM 194 CB TYR A 24 7.007 2.523 1.973 1.00 0.00 C ATOM 195 CG TYR A 24 6.017 2.317 3.121 1.00 0.00 C ATOM 196 CD1 TYR A 24 5.082 1.305 3.141 1.00 0.00 C ATOM 197 CD2 TYR A 24 5.995 3.197 4.164 1.00 0.00 C ATOM 198 CE1 TYR A 24 4.124 1.191 4.089 1.00 0.00 C ATOM 199 CE2 TYR A 24 4.978 3.134 5.111 1.00 0.00 C ATOM 200 CZ TYR A 24 4.059 2.133 5.085 1.00 0.00 C ATOM 201 OH TYR A 24 3.095 2.165 6.019 1.00 0.00 O ATOM 0 H TYR A 24 6.461 4.544 0.677 1.00 0.00 H new ATOM 0 HA TYR A 24 7.232 1.883 -0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.801 1.784 2.081 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.465 3.504 2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.116 0.563 2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.769 3.944 4.254 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.421 0.371 4.063 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.918 3.892 5.878 1.00 0.00 H new ATOM 0 HH TYR A 24 3.251 2.920 6.624 1.00 0.00 H new ATOM 208 N ARG A 25 5.174 0.615 -0.364 1.00 0.00 N ATOM 209 CA ARG A 25 4.010 -0.255 -0.453 1.00 0.00 C ATOM 210 C ARG A 25 4.279 -1.519 0.335 1.00 0.00 C ATOM 211 O ARG A 25 5.256 -2.214 0.092 1.00 0.00 O ATOM 212 CB ARG A 25 3.594 -0.531 -1.898 1.00 0.00 C ATOM 213 CG ARG A 25 2.815 -1.849 -2.042 1.00 0.00 C ATOM 214 CD ARG A 25 2.021 -1.869 -3.328 1.00 0.00 C ATOM 215 NE ARG A 25 1.866 -3.238 -3.810 1.00 0.00 N ATOM 216 CZ ARG A 25 0.894 -3.651 -4.616 1.00 0.00 C ATOM 217 NH1 ARG A 25 -0.115 -2.861 -4.965 1.00 0.00 N ATOM 218 NH2 ARG A 25 0.931 -4.889 -5.061 1.00 0.00 N ATOM 0 H ARG A 25 5.976 0.324 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 25 3.153 0.253 -0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.979 0.293 -2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.482 -0.566 -2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.509 -2.690 -2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.143 -1.973 -1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.041 -1.421 -3.164 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.525 -1.266 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 25 2.554 -3.927 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.160 -1.905 -4.612 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.845 -3.210 -5.586 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.694 -5.507 -4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.197 -5.230 -5.681 1.00 0.00 H new ATOM 225 N LYS A 26 3.358 -1.805 1.227 1.00 0.00 N ATOM 226 CA LYS A 26 3.431 -3.050 1.987 1.00 0.00 C ATOM 227 C LYS A 26 2.005 -3.492 2.263 1.00 0.00 C ATOM 228 O LYS A 26 1.104 -2.661 2.183 1.00 0.00 O ATOM 229 CB LYS A 26 4.233 -2.724 3.244 1.00 0.00 C ATOM 230 CG LYS A 26 4.439 -3.965 4.092 1.00 0.00 C ATOM 231 CD LYS A 26 5.574 -3.824 5.090 1.00 0.00 C ATOM 232 CE LYS A 26 5.689 -5.006 6.031 1.00 0.00 C ATOM 233 NZ LYS A 26 6.393 -4.646 7.250 1.00 0.00 N ATOM 0 H LYS A 26 2.560 -1.210 1.448 1.00 0.00 H new ATOM 0 HA LYS A 26 3.924 -3.874 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.200 -2.305 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.712 -1.964 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.517 -4.188 4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.641 -4.814 3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.513 -3.705 4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.426 -2.916 5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.693 -5.374 6.279 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.215 -5.820 5.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.111 -5.368 7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.856 -3.723 7.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.716 -4.589 8.038 1.00 0.00 H new ATOM 238 N MET A 27 1.827 -4.782 2.501 1.00 0.00 N ATOM 239 CA MET A 27 0.553 -5.439 2.813 1.00 0.00 C ATOM 240 C MET A 27 -0.267 -5.661 1.557 1.00 0.00 C ATOM 241 O MET A 27 0.090 -5.128 0.511 1.00 0.00 O ATOM 242 CB MET A 27 -0.138 -4.597 3.883 1.00 0.00 C ATOM 243 CG MET A 27 -1.233 -5.248 4.691 1.00 0.00 C ATOM 244 SD MET A 27 -0.690 -6.374 6.002 1.00 0.00 S ATOM 245 CE MET A 27 -0.615 -7.767 4.915 1.00 0.00 C ATOM 0 H MET A 27 2.606 -5.441 2.482 1.00 0.00 H new ATOM 0 HA MET A 27 0.700 -6.442 3.213 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.625 -4.244 4.576 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.559 -3.717 3.397 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.840 -4.463 5.142 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.880 -5.800 4.010 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.665 -8.687 5.498 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.454 -7.732 4.220 1.00 0.00 H new ATOM 0 HE3 MET A 27 0.320 -7.742 4.356 1.00 0.00 H new ATOM 247 N TRP A 28 -1.267 -6.526 1.707 1.00 0.00 N ATOM 248 CA TRP A 28 -2.172 -6.928 0.605 1.00 0.00 C ATOM 249 C TRP A 28 -3.012 -8.137 0.958 1.00 0.00 C ATOM 250 O TRP A 28 -4.235 -8.121 0.848 1.00 0.00 O ATOM 251 CB TRP A 28 -1.462 -7.208 -0.726 1.00 0.00 C ATOM 252 CG TRP A 28 -2.186 -6.673 -1.958 1.00 0.00 C ATOM 253 CD1 TRP A 28 -3.374 -6.074 -2.034 1.00 0.00 C ATOM 254 CD2 TRP A 28 -1.731 -6.832 -3.258 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.690 -5.857 -3.309 1.00 0.00 N ATOM 256 CE2 TRP A 28 -2.713 -6.322 -4.084 1.00 0.00 C ATOM 257 CE3 TRP A 28 -0.566 -7.373 -3.786 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -2.550 -6.355 -5.462 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -0.433 -7.465 -5.165 1.00 0.00 C ATOM 260 CH2 TRP A 28 -1.416 -6.948 -6.003 1.00 0.00 C ATOM 0 H TRP A 28 -1.483 -6.977 2.596 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.810 -6.055 0.470 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.464 -6.771 -0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -1.335 -8.285 -0.835 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.989 -5.805 -1.188 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.544 -5.407 -3.639 1.00 0.00 H new ATOM 0 HE3 TRP A 28 0.224 -7.717 -3.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.299 -5.923 -6.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.439 -7.941 -5.590 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.297 -7.008 -7.075 1.00 0.00 H new ATOM 268 N CYS A 29 -2.327 -9.049 1.623 1.00 0.00 N ATOM 269 CA CYS A 29 -2.964 -10.289 2.052 1.00 0.00 C ATOM 270 C CYS A 29 -2.923 -10.270 3.580 1.00 0.00 C ATOM 271 O CYS A 29 -2.122 -10.992 4.149 1.00 0.00 O ATOM 272 CB CYS A 29 -2.256 -11.511 1.439 1.00 0.00 C ATOM 273 SG CYS A 29 -2.740 -12.970 2.447 1.00 0.00 S ATOM 0 H CYS A 29 -1.343 -8.961 1.877 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.996 -10.366 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.550 -11.646 0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.174 -11.376 1.449 1.00 0.00 H new ATOM 275 N ASP A 30 -3.552 -9.270 4.193 1.00 0.00 N ATOM 276 CA ASP A 30 -3.712 -9.170 5.660 1.00 0.00 C ATOM 277 C ASP A 30 -2.746 -10.057 6.476 1.00 0.00 C ATOM 278 O ASP A 30 -1.647 -9.641 6.813 1.00 0.00 O ATOM 279 CB ASP A 30 -5.129 -9.586 6.022 1.00 0.00 C ATOM 280 CG ASP A 30 -6.268 -9.516 5.004 1.00 0.00 C ATOM 281 OD1 ASP A 30 -6.194 -10.308 4.042 1.00 0.00 O ATOM 282 OD2 ASP A 30 -7.247 -8.795 5.272 1.00 0.00 O ATOM 0 H ASP A 30 -3.974 -8.491 3.687 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.488 -8.134 5.915 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.077 -10.618 6.369 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.429 -8.978 6.875 1.00 0.00 H new ATOM 284 N ALA A 31 -3.099 -11.337 6.588 1.00 0.00 N ATOM 285 CA ALA A 31 -2.198 -12.416 7.042 1.00 0.00 C ATOM 286 C ALA A 31 -2.894 -13.783 7.010 1.00 0.00 C ATOM 287 O ALA A 31 -2.359 -14.801 7.433 1.00 0.00 O ATOM 288 CB ALA A 31 -1.714 -12.129 8.466 1.00 0.00 C ATOM 0 H ALA A 31 -4.037 -11.668 6.363 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.349 -12.447 6.359 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.050 -12.929 8.793 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.176 -11.181 8.483 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.571 -12.072 9.137 1.00 0.00 H new ATOM 290 N PHE A 32 -4.126 -13.763 6.527 1.00 0.00 N ATOM 291 CA PHE A 32 -5.006 -14.929 6.533 1.00 0.00 C ATOM 292 C PHE A 32 -5.198 -15.452 5.119 1.00 0.00 C ATOM 293 O PHE A 32 -5.778 -16.524 4.997 1.00 0.00 O ATOM 294 CB PHE A 32 -6.353 -14.581 7.196 1.00 0.00 C ATOM 295 CG PHE A 32 -6.550 -13.084 7.474 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.757 -12.460 8.431 1.00 0.00 C ATOM 297 CD2 PHE A 32 -7.535 -12.373 6.808 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.956 -11.125 8.745 1.00 0.00 C ATOM 299 CE2 PHE A 32 -7.755 -11.044 7.144 1.00 0.00 C ATOM 300 CZ PHE A 32 -6.979 -10.423 8.120 1.00 0.00 C ATOM 0 H PHE A 32 -4.550 -12.932 6.115 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.542 -15.721 7.121 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.162 -14.929 6.554 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.434 -15.127 8.136 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.981 -13.019 8.933 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -8.124 -12.847 6.037 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.322 -10.635 9.469 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -8.534 -10.487 6.645 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.173 -9.396 8.391 1.00 0.00 H new ATOM 307 N CYS A 33 -4.818 -14.637 4.115 1.00 0.00 N ATOM 308 CA CYS A 33 -4.972 -14.934 2.672 1.00 0.00 C ATOM 309 C CYS A 33 -6.281 -15.708 2.436 1.00 0.00 C ATOM 310 O CYS A 33 -6.301 -16.756 1.796 1.00 0.00 O ATOM 311 CB CYS A 33 -3.760 -15.689 2.077 1.00 0.00 C ATOM 312 SG CYS A 33 -2.137 -14.833 1.975 1.00 0.00 S ATOM 0 H CYS A 33 -4.384 -13.730 4.287 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.016 -13.980 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.617 -16.596 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.031 -16.002 1.069 1.00 0.00 H new ATOM 314 N SER A 34 -7.313 -15.267 3.157 1.00 0.00 N ATOM 315 CA SER A 34 -8.593 -15.992 3.181 1.00 0.00 C ATOM 316 C SER A 34 -9.479 -15.466 2.055 1.00 0.00 C ATOM 317 O SER A 34 -10.698 -15.587 2.152 1.00 0.00 O ATOM 318 CB SER A 34 -9.303 -15.898 4.550 1.00 0.00 C ATOM 319 OG SER A 34 -10.226 -14.800 4.658 1.00 0.00 O ATOM 0 H SER A 34 -7.293 -14.422 3.727 1.00 0.00 H new ATOM 0 HA SER A 34 -8.392 -17.052 3.025 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.839 -16.829 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.550 -15.804 5.332 1.00 0.00 H new ATOM 0 HG SER A 34 -10.926 -14.893 3.979 1.00 0.00 H new ATOM 322 N SER A 35 -8.829 -15.003 0.977 1.00 0.00 N ATOM 323 CA SER A 35 -9.446 -14.360 -0.201 1.00 0.00 C ATOM 324 C SER A 35 -9.458 -12.841 -0.009 1.00 0.00 C ATOM 325 O SER A 35 -8.896 -12.298 0.949 1.00 0.00 O ATOM 326 CB SER A 35 -10.894 -14.820 -0.442 1.00 0.00 C ATOM 327 OG SER A 35 -11.115 -15.364 -1.728 1.00 0.00 O ATOM 0 H SER A 35 -7.814 -15.068 0.895 1.00 0.00 H new ATOM 0 HA SER A 35 -8.847 -14.650 -1.064 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.158 -15.566 0.308 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.563 -13.972 -0.297 1.00 0.00 H new ATOM 0 HG SER A 35 -12.053 -15.636 -1.811 1.00 0.00 H new ATOM 330 N ARG A 36 -10.173 -12.189 -0.922 1.00 0.00 N ATOM 331 CA ARG A 36 -10.339 -10.733 -0.918 1.00 0.00 C ATOM 332 C ARG A 36 -8.962 -10.044 -1.034 1.00 0.00 C ATOM 333 O ARG A 36 -8.121 -10.468 -1.823 1.00 0.00 O ATOM 334 CB ARG A 36 -11.075 -10.370 0.380 1.00 0.00 C ATOM 335 CG ARG A 36 -12.461 -10.991 0.546 1.00 0.00 C ATOM 336 CD ARG A 36 -12.895 -10.903 2.010 1.00 0.00 C ATOM 337 NE ARG A 36 -12.526 -9.604 2.609 1.00 0.00 N ATOM 338 CZ ARG A 36 -12.038 -9.430 3.837 1.00 0.00 C ATOM 339 NH1 ARG A 36 -11.913 -10.452 4.677 1.00 0.00 N ATOM 340 NH2 ARG A 36 -11.699 -8.216 4.233 1.00 0.00 N ATOM 0 H ARG A 36 -10.657 -12.655 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.923 -10.387 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.457 -10.673 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.173 -9.286 0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.180 -10.473 -0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.444 -12.032 0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.974 -11.043 2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.432 -11.711 2.577 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.655 -8.771 2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.193 -11.389 4.386 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.537 -10.300 5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.812 -7.423 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.325 -8.071 5.171 1.00 0.00 H new ATOM 347 N GLY A 37 -8.731 -9.062 -0.156 1.00 0.00 N ATOM 348 CA GLY A 37 -7.470 -8.306 -0.105 1.00 0.00 C ATOM 349 C GLY A 37 -7.731 -6.815 -0.308 1.00 0.00 C ATOM 350 O GLY A 37 -7.758 -6.302 -1.424 1.00 0.00 O ATOM 0 H GLY A 37 -9.414 -8.767 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.981 -8.468 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.790 -8.670 -0.875 1.00 0.00 H new ATOM 352 N LYS A 38 -8.041 -6.169 0.807 1.00 0.00 N ATOM 353 CA LYS A 38 -8.222 -4.703 0.841 1.00 0.00 C ATOM 354 C LYS A 38 -7.594 -4.101 2.112 1.00 0.00 C ATOM 355 O LYS A 38 -7.862 -2.974 2.526 1.00 0.00 O ATOM 356 CB LYS A 38 -9.726 -4.422 0.753 1.00 0.00 C ATOM 357 CG LYS A 38 -10.063 -2.935 0.603 1.00 0.00 C ATOM 358 CD LYS A 38 -11.351 -2.617 1.367 1.00 0.00 C ATOM 359 CE LYS A 38 -11.108 -1.814 2.651 1.00 0.00 C ATOM 360 NZ LYS A 38 -10.730 -0.423 2.355 1.00 0.00 N ATOM 0 H LYS A 38 -8.175 -6.628 1.708 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.713 -4.231 0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.140 -4.967 -0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.213 -4.808 1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.243 -2.326 0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.183 -2.684 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.023 -2.056 0.717 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.856 -3.549 1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.009 -1.824 3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.320 -2.290 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.573 0.091 3.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.856 -0.413 1.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.493 0.038 1.819 1.00 0.00 H new ATOM 365 N VAL A 39 -6.706 -4.872 2.725 1.00 0.00 N ATOM 366 CA VAL A 39 -6.083 -4.428 3.978 1.00 0.00 C ATOM 367 C VAL A 39 -4.576 -4.356 3.737 1.00 0.00 C ATOM 368 O VAL A 39 -3.838 -5.327 3.852 1.00 0.00 O ATOM 369 CB VAL A 39 -6.556 -5.275 5.190 1.00 0.00 C ATOM 370 CG1 VAL A 39 -7.982 -5.824 5.062 1.00 0.00 C ATOM 371 CG2 VAL A 39 -5.631 -6.388 5.637 1.00 0.00 C ATOM 0 H VAL A 39 -6.402 -5.787 2.391 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.405 -3.427 4.266 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.536 -4.520 5.976 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.230 -6.403 5.952 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.683 -4.996 4.961 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.048 -6.464 4.182 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.070 -6.906 6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.488 -7.093 4.818 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.668 -5.967 5.925 1.00 0.00 H new ATOM 373 N VAL A 40 -4.194 -3.291 3.076 1.00 0.00 N ATOM 374 CA VAL A 40 -2.794 -3.073 2.716 1.00 0.00 C ATOM 375 C VAL A 40 -2.225 -2.006 3.652 1.00 0.00 C ATOM 376 O VAL A 40 -2.825 -1.650 4.663 1.00 0.00 O ATOM 377 CB VAL A 40 -2.632 -2.724 1.230 1.00 0.00 C ATOM 378 CG1 VAL A 40 -2.750 -3.907 0.317 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.812 -1.920 0.708 1.00 0.00 C ATOM 0 H VAL A 40 -4.828 -2.553 2.770 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.225 -3.993 2.846 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.660 -2.231 1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.625 -3.583 -0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.979 -4.636 0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.733 -4.363 0.438 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.659 -1.693 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.728 -2.499 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.896 -0.990 1.271 1.00 0.00 H new ATOM 381 N GLU A 41 -0.997 -1.624 3.374 1.00 0.00 N ATOM 382 CA GLU A 41 -0.296 -0.625 4.174 1.00 0.00 C ATOM 383 C GLU A 41 0.233 0.495 3.292 1.00 0.00 C ATOM 384 O GLU A 41 -0.039 1.625 3.672 1.00 0.00 O ATOM 385 CB GLU A 41 0.792 -1.344 4.958 1.00 0.00 C ATOM 386 CG GLU A 41 1.795 -0.379 5.543 1.00 0.00 C ATOM 387 CD GLU A 41 1.642 0.096 6.973 1.00 0.00 C ATOM 388 OE1 GLU A 41 0.637 0.765 7.284 1.00 0.00 O ATOM 389 OE2 GLU A 41 2.638 -0.163 7.686 1.00 0.00 O ATOM 0 H GLU A 41 -0.453 -1.991 2.593 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.968 -0.140 4.881 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.337 -1.926 5.760 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.305 -2.049 4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.778 -0.842 5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.803 0.506 4.906 1.00 0.00 H new ATOM 391 N LEU A 42 0.970 0.137 2.223 1.00 0.00 N ATOM 392 CA LEU A 42 1.413 1.037 1.137 1.00 0.00 C ATOM 393 C LEU A 42 0.976 2.483 1.312 1.00 0.00 C ATOM 394 O LEU A 42 0.016 2.916 0.702 1.00 0.00 O ATOM 395 CB LEU A 42 0.919 0.449 -0.194 1.00 0.00 C ATOM 396 CG LEU A 42 -0.547 0.368 -0.605 1.00 0.00 C ATOM 397 CD1 LEU A 42 -0.809 -0.813 -1.535 1.00 0.00 C ATOM 398 CD2 LEU A 42 -1.360 0.131 0.626 1.00 0.00 C ATOM 0 H LEU A 42 1.286 -0.823 2.086 1.00 0.00 H new ATOM 0 HA LEU A 42 2.502 1.086 1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.423 1.012 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.302 -0.571 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.806 1.296 -1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.865 -0.836 -1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.206 -0.707 -2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.544 -1.741 -1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.415 0.069 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.048 -0.803 1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.210 0.954 1.325 1.00 0.00 H new ATOM 400 N GLY A 43 1.718 3.063 2.250 1.00 0.00 N ATOM 401 CA GLY A 43 1.435 4.244 3.064 1.00 0.00 C ATOM 402 C GLY A 43 2.462 5.336 2.893 1.00 0.00 C ATOM 403 O GLY A 43 2.261 6.446 3.367 1.00 0.00 O ATOM 0 H GLY A 43 2.632 2.676 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.451 4.633 2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.392 3.954 4.114 1.00 0.00 H new ATOM 405 N CYS A 44 3.626 4.806 2.551 1.00 0.00 N ATOM 406 CA CYS A 44 4.935 5.415 2.817 1.00 0.00 C ATOM 407 C CYS A 44 5.036 5.924 4.250 1.00 0.00 C ATOM 408 O CYS A 44 4.093 5.990 5.025 1.00 0.00 O ATOM 409 CB CYS A 44 5.516 6.635 2.205 1.00 0.00 C ATOM 410 SG CYS A 44 5.201 6.932 0.524 1.00 0.00 S ATOM 0 H CYS A 44 3.696 3.912 2.065 1.00 0.00 H new ATOM 0 HA CYS A 44 5.445 4.542 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.156 7.495 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.597 6.594 2.340 1.00 0.00 H new ATOM 412 N ALA A 45 6.283 6.158 4.612 1.00 0.00 N ATOM 413 CA ALA A 45 6.631 6.522 5.978 1.00 0.00 C ATOM 414 C ALA A 45 8.039 7.096 5.985 1.00 0.00 C ATOM 415 O ALA A 45 8.772 6.793 6.917 1.00 0.00 O ATOM 416 CB ALA A 45 6.547 5.283 6.880 1.00 0.00 C ATOM 0 H ALA A 45 7.079 6.103 3.976 1.00 0.00 H new ATOM 0 HA ALA A 45 5.935 7.270 6.359 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.808 5.558 7.902 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.532 4.886 6.859 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.241 4.523 6.520 1.00 0.00 H new ATOM 418 N ALA A 46 8.367 7.901 4.963 1.00 0.00 N ATOM 419 CA ALA A 46 9.667 8.593 4.767 1.00 0.00 C ATOM 420 C ALA A 46 10.184 8.370 3.340 1.00 0.00 C ATOM 421 O ALA A 46 9.755 9.048 2.416 1.00 0.00 O ATOM 422 CB ALA A 46 10.796 8.307 5.789 1.00 0.00 C ATOM 0 H ALA A 46 7.708 8.102 4.211 1.00 0.00 H new ATOM 0 HA ALA A 46 9.417 9.638 4.949 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.684 8.880 5.520 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.466 8.596 6.787 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.034 7.243 5.780 1.00 0.00 H new ATOM 424 N THR A 47 11.019 7.352 3.187 1.00 0.00 N ATOM 425 CA THR A 47 11.696 7.050 1.916 1.00 0.00 C ATOM 426 C THR A 47 11.648 5.547 1.629 1.00 0.00 C ATOM 427 O THR A 47 12.665 4.927 1.351 1.00 0.00 O ATOM 428 CB THR A 47 13.129 7.639 1.938 1.00 0.00 C ATOM 429 OG1 THR A 47 13.889 7.129 0.839 1.00 0.00 O ATOM 430 CG2 THR A 47 13.878 7.502 3.273 1.00 0.00 C ATOM 0 H THR A 47 11.253 6.704 3.939 1.00 0.00 H new ATOM 0 HA THR A 47 11.175 7.527 1.086 1.00 0.00 H new ATOM 0 HB THR A 47 13.006 8.716 1.826 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.821 6.152 0.820 1.00 0.00 H new ATOM 0 HG21 THR A 47 14.869 7.945 3.181 1.00 0.00 H new ATOM 0 HG22 THR A 47 13.322 8.016 4.057 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.975 6.447 3.529 1.00 0.00 H new ATOM 433 N CYS A 48 10.504 4.925 1.929 1.00 0.00 N ATOM 434 CA CYS A 48 10.346 3.462 1.808 1.00 0.00 C ATOM 435 C CYS A 48 11.602 2.732 2.287 1.00 0.00 C ATOM 436 O CYS A 48 12.515 2.405 1.520 1.00 0.00 O ATOM 437 CB CYS A 48 10.045 3.034 0.392 1.00 0.00 C ATOM 438 SG CYS A 48 10.042 1.252 0.049 1.00 0.00 S ATOM 0 H CYS A 48 9.668 5.408 2.259 1.00 0.00 H new ATOM 0 HA CYS A 48 9.499 3.194 2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.068 3.433 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.776 3.504 -0.266 1.00 0.00 H new ATOM 440 N PRO A 49 11.640 2.530 3.598 1.00 0.00 N ATOM 441 CA PRO A 49 12.792 1.889 4.219 1.00 0.00 C ATOM 442 C PRO A 49 12.886 0.409 3.839 1.00 0.00 C ATOM 443 O PRO A 49 13.665 -0.282 4.483 1.00 0.00 O ATOM 444 CB PRO A 49 12.597 2.109 5.719 1.00 0.00 C ATOM 445 CG PRO A 49 11.098 2.340 5.918 1.00 0.00 C ATOM 446 CD PRO A 49 10.554 2.789 4.565 1.00 0.00 C ATOM 0 HA PRO A 49 13.738 2.312 3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.938 1.244 6.288 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.174 2.966 6.066 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.604 1.428 6.253 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.919 3.098 6.681 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.653 2.235 4.301 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.286 3.845 4.581 1.00 0.00 H new ATOM 447 N SER A 50 12.035 -0.052 2.910 1.00 0.00 N ATOM 448 CA SER A 50 11.968 -1.428 2.369 1.00 0.00 C ATOM 449 C SER A 50 11.161 -2.317 3.317 1.00 0.00 C ATOM 450 O SER A 50 10.200 -2.942 2.876 1.00 0.00 O ATOM 451 CB SER A 50 13.335 -2.096 2.115 1.00 0.00 C ATOM 452 OG SER A 50 13.851 -2.691 3.317 1.00 0.00 O ATOM 0 H SER A 50 11.333 0.556 2.489 1.00 0.00 H new ATOM 0 HA SER A 50 11.489 -1.328 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.233 -2.859 1.343 1.00 0.00 H new ATOM 0 HB3 SER A 50 14.041 -1.355 1.740 1.00 0.00 H new ATOM 0 HG SER A 50 13.932 -2.006 4.013 1.00 0.00 H new ATOM 455 N LYS A 51 11.440 -2.150 4.617 1.00 0.00 N ATOM 456 CA LYS A 51 10.828 -2.905 5.727 1.00 0.00 C ATOM 457 C LYS A 51 11.299 -4.365 5.618 1.00 0.00 C ATOM 458 O LYS A 51 12.495 -4.626 5.515 1.00 0.00 O ATOM 459 CB LYS A 51 9.297 -2.755 5.694 1.00 0.00 C ATOM 460 CG LYS A 51 8.917 -1.313 5.401 1.00 0.00 C ATOM 461 CD LYS A 51 7.472 -1.247 5.001 1.00 0.00 C ATOM 462 CE LYS A 51 7.473 -0.181 3.951 1.00 0.00 C ATOM 463 NZ LYS A 51 7.073 -0.618 2.605 1.00 0.00 N ATOM 0 H LYS A 51 12.121 -1.463 4.939 1.00 0.00 H new ATOM 0 HA LYS A 51 11.142 -2.515 6.695 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.876 -3.411 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.873 -3.063 6.650 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.090 -0.694 6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.545 -0.915 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.115 -2.200 4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.830 -0.987 5.842 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.803 0.618 4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.474 0.246 3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.777 -0.294 1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.015 -1.656 2.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.144 -0.213 2.370 1.00 0.00 H new ATOM 468 N LYS A 52 10.364 -5.294 5.754 1.00 0.00 N ATOM 469 CA LYS A 52 10.643 -6.731 5.693 1.00 0.00 C ATOM 470 C LYS A 52 9.834 -7.435 4.593 1.00 0.00 C ATOM 471 O LYS A 52 9.037 -6.765 3.930 1.00 0.00 O ATOM 472 CB LYS A 52 10.403 -7.246 7.118 1.00 0.00 C ATOM 473 CG LYS A 52 11.716 -7.739 7.744 1.00 0.00 C ATOM 474 CD LYS A 52 12.761 -6.625 7.805 1.00 0.00 C ATOM 475 CE LYS A 52 13.583 -6.694 9.083 1.00 0.00 C ATOM 476 NZ LYS A 52 14.628 -7.717 8.981 1.00 0.00 N ATOM 0 H LYS A 52 9.380 -5.075 5.911 1.00 0.00 H new ATOM 0 HA LYS A 52 11.668 -6.950 5.394 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.978 -6.451 7.731 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.676 -8.058 7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 52 11.523 -8.113 8.749 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.106 -8.574 7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.423 -6.699 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.265 -5.657 7.743 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.038 -5.723 9.280 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.931 -6.918 9.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 15.175 -7.744 9.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.190 -8.646 8.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.262 -7.488 8.189 1.00 0.00 H new ATOM 481 N PRO A 53 10.100 -8.733 4.347 1.00 0.00 N ATOM 482 CA PRO A 53 9.400 -9.519 3.333 1.00 0.00 C ATOM 483 C PRO A 53 7.982 -9.789 3.804 1.00 0.00 C ATOM 484 O PRO A 53 7.091 -9.190 3.250 1.00 0.00 O ATOM 485 CB PRO A 53 10.214 -10.793 3.115 1.00 0.00 C ATOM 486 CG PRO A 53 10.960 -11.004 4.429 1.00 0.00 C ATOM 487 CD PRO A 53 11.105 -9.598 5.001 1.00 0.00 C ATOM 0 HA PRO A 53 9.314 -8.995 2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.569 -11.641 2.885 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.906 -10.683 2.280 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.403 -11.654 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.931 -11.471 4.266 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.954 -9.608 6.080 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.110 -9.216 4.823 1.00 0.00 H new ATOM 488 N TYR A 54 7.759 -10.605 4.833 1.00 0.00 N ATOM 489 CA TYR A 54 6.414 -10.950 5.353 1.00 0.00 C ATOM 490 C TYR A 54 5.378 -11.093 4.214 1.00 0.00 C ATOM 491 O TYR A 54 5.777 -11.260 3.068 1.00 0.00 O ATOM 492 CB TYR A 54 6.062 -9.895 6.423 1.00 0.00 C ATOM 493 CG TYR A 54 5.052 -8.824 6.004 1.00 0.00 C ATOM 494 CD1 TYR A 54 5.333 -7.977 4.951 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.779 -8.836 6.558 1.00 0.00 C ATOM 496 CE1 TYR A 54 4.350 -7.167 4.454 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.814 -7.950 6.114 1.00 0.00 C ATOM 498 CZ TYR A 54 3.118 -7.121 5.067 1.00 0.00 C ATOM 499 OH TYR A 54 2.291 -6.100 4.836 1.00 0.00 O ATOM 0 H TYR A 54 8.515 -11.059 5.346 1.00 0.00 H new ATOM 0 HA TYR A 54 6.403 -11.933 5.823 1.00 0.00 H new ATOM 0 HB2 TYR A 54 5.671 -10.412 7.299 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.982 -9.398 6.731 1.00 0.00 H new ATOM 0 HD1 TYR A 54 6.324 -7.954 4.522 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.541 -9.541 7.340 1.00 0.00 H new ATOM 0 HE1 TYR A 54 4.540 -6.562 3.579 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.842 -7.913 6.583 1.00 0.00 H new ATOM 0 HH TYR A 54 1.465 -6.226 5.348 1.00 0.00 H new ATOM 506 N GLU A 55 4.089 -10.970 4.527 1.00 0.00 N ATOM 507 CA GLU A 55 2.989 -10.917 3.541 1.00 0.00 C ATOM 508 C GLU A 55 3.396 -10.344 2.173 1.00 0.00 C ATOM 509 O GLU A 55 3.997 -11.032 1.357 1.00 0.00 O ATOM 510 CB GLU A 55 1.774 -10.162 4.105 1.00 0.00 C ATOM 511 CG GLU A 55 1.093 -10.873 5.269 1.00 0.00 C ATOM 512 CD GLU A 55 0.813 -12.316 4.872 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.063 -12.507 3.886 1.00 0.00 O ATOM 514 OE2 GLU A 55 1.495 -13.168 5.465 1.00 0.00 O ATOM 0 H GLU A 55 3.764 -10.902 5.491 1.00 0.00 H new ATOM 0 HA GLU A 55 2.715 -11.956 3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.093 -9.173 4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.047 -10.014 3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.730 -10.842 6.153 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.163 -10.366 5.528 1.00 0.00 H new ATOM 516 N GLU A 56 3.057 -9.091 1.913 1.00 0.00 N ATOM 517 CA GLU A 56 3.368 -8.487 0.610 1.00 0.00 C ATOM 518 C GLU A 56 4.051 -7.164 0.887 1.00 0.00 C ATOM 519 O GLU A 56 3.698 -6.472 1.828 1.00 0.00 O ATOM 520 CB GLU A 56 2.083 -8.232 -0.177 1.00 0.00 C ATOM 521 CG GLU A 56 1.141 -9.442 -0.158 1.00 0.00 C ATOM 522 CD GLU A 56 1.576 -10.577 -1.083 1.00 0.00 C ATOM 523 OE1 GLU A 56 2.460 -11.360 -0.701 1.00 0.00 O ATOM 524 OE2 GLU A 56 0.966 -10.633 -2.171 1.00 0.00 O ATOM 0 H GLU A 56 2.575 -8.475 2.568 1.00 0.00 H new ATOM 0 HA GLU A 56 4.003 -9.152 0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.569 -7.367 0.241 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.334 -7.985 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.074 -9.822 0.861 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.141 -9.116 -0.443 1.00 0.00 H new ATOM 526 N VAL A 57 4.898 -6.748 -0.025 1.00 0.00 N ATOM 527 CA VAL A 57 5.724 -5.540 0.165 1.00 0.00 C ATOM 528 C VAL A 57 6.235 -5.143 -1.211 1.00 0.00 C ATOM 529 O VAL A 57 5.934 -5.824 -2.193 1.00 0.00 O ATOM 530 CB VAL A 57 6.999 -5.737 1.000 1.00 0.00 C ATOM 531 CG1 VAL A 57 7.105 -4.759 2.155 1.00 0.00 C ATOM 532 CG2 VAL A 57 7.210 -7.141 1.497 1.00 0.00 C ATOM 0 H VAL A 57 5.046 -7.220 -0.917 1.00 0.00 H new ATOM 0 HA VAL A 57 5.088 -4.820 0.680 1.00 0.00 H new ATOM 0 HB VAL A 57 7.800 -5.529 0.291 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.025 -4.947 2.708 1.00 0.00 H new ATOM 0 HG12 VAL A 57 7.115 -3.740 1.769 1.00 0.00 H new ATOM 0 HG13 VAL A 57 6.250 -4.887 2.819 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.132 -7.187 2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.371 -7.434 2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 57 7.280 -7.821 0.648 1.00 0.00 H new ATOM 534 N THR A 58 6.923 -4.010 -1.243 1.00 0.00 N ATOM 535 CA THR A 58 7.506 -3.459 -2.475 1.00 0.00 C ATOM 536 C THR A 58 8.176 -2.112 -2.176 1.00 0.00 C ATOM 537 O THR A 58 8.408 -1.763 -1.017 1.00 0.00 O ATOM 538 CB THR A 58 6.418 -3.433 -3.580 1.00 0.00 C ATOM 539 OG1 THR A 58 7.056 -3.803 -4.784 1.00 0.00 O ATOM 540 CG2 THR A 58 5.643 -2.154 -3.886 1.00 0.00 C ATOM 0 H THR A 58 7.097 -3.439 -0.416 1.00 0.00 H new ATOM 0 HA THR A 58 8.307 -4.089 -2.863 1.00 0.00 H new ATOM 0 HB THR A 58 5.653 -4.096 -3.176 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.402 -3.802 -5.514 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.930 -2.344 -4.689 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.107 -1.831 -2.994 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.338 -1.373 -4.195 1.00 0.00 H new ATOM 543 N CYS A 59 8.321 -1.325 -3.232 1.00 0.00 N ATOM 544 CA CYS A 59 8.858 0.040 -3.176 1.00 0.00 C ATOM 545 C CYS A 59 8.864 0.612 -4.594 1.00 0.00 C ATOM 546 O CYS A 59 9.558 0.117 -5.480 1.00 0.00 O ATOM 547 CB CYS A 59 10.286 -0.031 -2.658 1.00 0.00 C ATOM 548 SG CYS A 59 10.807 1.494 -1.823 1.00 0.00 S ATOM 0 H CYS A 59 8.065 -1.618 -4.175 1.00 0.00 H new ATOM 0 HA CYS A 59 8.255 0.670 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.375 -0.868 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.960 -0.233 -3.490 1.00 0.00 H new ATOM 550 N CYS A 60 7.963 1.557 -4.815 1.00 0.00 N ATOM 551 CA CYS A 60 7.931 2.249 -6.115 1.00 0.00 C ATOM 552 C CYS A 60 8.318 3.708 -5.894 1.00 0.00 C ATOM 553 O CYS A 60 8.885 3.983 -4.844 1.00 0.00 O ATOM 554 CB CYS A 60 6.552 2.145 -6.756 1.00 0.00 C ATOM 555 SG CYS A 60 6.561 1.182 -8.319 1.00 0.00 S ATOM 0 H CYS A 60 7.261 1.863 -4.141 1.00 0.00 H new ATOM 0 HA CYS A 60 8.639 1.778 -6.797 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.864 1.678 -6.051 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.173 3.147 -6.955 1.00 0.00 H new ATOM 557 N SER A 61 7.989 4.582 -6.850 1.00 0.00 N ATOM 558 CA SER A 61 8.275 6.040 -6.835 1.00 0.00 C ATOM 559 C SER A 61 8.235 6.638 -8.239 1.00 0.00 C ATOM 560 O SER A 61 9.043 7.427 -8.724 1.00 0.00 O ATOM 561 CB SER A 61 9.611 6.414 -6.186 1.00 0.00 C ATOM 562 OG SER A 61 10.769 6.638 -6.975 1.00 0.00 O ATOM 0 H SER A 61 7.496 4.292 -7.695 1.00 0.00 H new ATOM 0 HA SER A 61 7.480 6.460 -6.219 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.441 7.320 -5.604 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.855 5.622 -5.478 1.00 0.00 H new ATOM 0 HG SER A 61 10.542 7.216 -7.733 1.00 0.00 H new ATOM 565 N THR A 62 7.147 6.339 -8.904 1.00 0.00 N ATOM 566 CA THR A 62 7.110 6.709 -10.319 1.00 0.00 C ATOM 567 C THR A 62 5.750 7.262 -10.661 1.00 0.00 C ATOM 568 O THR A 62 5.295 6.996 -11.769 1.00 0.00 O ATOM 569 CB THR A 62 7.514 5.524 -11.210 1.00 0.00 C ATOM 570 OG1 THR A 62 7.663 4.333 -10.421 1.00 0.00 O ATOM 571 CG2 THR A 62 8.792 5.849 -11.985 1.00 0.00 C ATOM 0 H THR A 62 6.320 5.872 -8.532 1.00 0.00 H new ATOM 0 HA THR A 62 7.843 7.493 -10.510 1.00 0.00 H new ATOM 0 HB THR A 62 6.723 5.343 -11.938 1.00 0.00 H new ATOM 0 HG1 THR A 62 7.919 3.586 -11.001 1.00 0.00 H new ATOM 0 HG21 THR A 62 9.064 4.999 -12.611 1.00 0.00 H new ATOM 0 HG22 THR A 62 8.624 6.724 -12.614 1.00 0.00 H new ATOM 0 HG23 THR A 62 9.600 6.056 -11.284 1.00 0.00 H new ATOM 574 N ASP A 63 5.152 7.935 -9.664 1.00 0.00 N ATOM 575 CA ASP A 63 3.784 8.491 -9.675 1.00 0.00 C ATOM 576 C ASP A 63 2.879 7.660 -8.770 1.00 0.00 C ATOM 577 O ASP A 63 1.821 8.125 -8.443 1.00 0.00 O ATOM 578 CB ASP A 63 3.162 8.532 -11.080 1.00 0.00 C ATOM 579 CG ASP A 63 1.787 9.141 -11.282 1.00 0.00 C ATOM 580 OD1 ASP A 63 0.815 8.605 -10.703 1.00 0.00 O ATOM 581 OD2 ASP A 63 1.737 10.047 -12.127 1.00 0.00 O ATOM 0 H ASP A 63 5.632 8.116 -8.783 1.00 0.00 H new ATOM 0 HA ASP A 63 3.866 9.517 -9.315 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.854 9.072 -11.726 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.119 7.506 -11.446 1.00 0.00 H new ATOM 583 N LYS A 64 3.147 6.376 -8.612 1.00 0.00 N ATOM 584 CA LYS A 64 2.331 5.458 -7.795 1.00 0.00 C ATOM 585 C LYS A 64 2.856 4.050 -7.986 1.00 0.00 C ATOM 586 O LYS A 64 3.701 3.860 -8.852 1.00 0.00 O ATOM 587 CB LYS A 64 0.839 5.528 -8.137 1.00 0.00 C ATOM 588 CG LYS A 64 0.103 4.268 -8.603 1.00 0.00 C ATOM 589 CD LYS A 64 -1.345 4.296 -8.167 1.00 0.00 C ATOM 590 CE LYS A 64 -2.094 5.580 -8.500 1.00 0.00 C ATOM 591 NZ LYS A 64 -1.635 6.144 -9.762 1.00 0.00 N ATOM 0 H LYS A 64 3.949 5.922 -9.050 1.00 0.00 H new ATOM 0 HA LYS A 64 2.416 5.760 -6.751 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.320 5.899 -7.253 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.719 6.281 -8.916 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.158 4.190 -9.689 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.593 3.384 -8.195 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.865 3.459 -8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.387 4.138 -7.089 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.163 5.376 -8.557 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.950 6.306 -7.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.447 6.525 -10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -0.955 6.908 -9.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.175 5.402 -10.327 1.00 0.00 H new ATOM 596 N CYS A 65 2.357 3.175 -7.117 1.00 0.00 N ATOM 597 CA CYS A 65 2.519 1.712 -7.217 1.00 0.00 C ATOM 598 C CYS A 65 2.167 1.048 -5.898 1.00 0.00 C ATOM 599 O CYS A 65 2.976 0.479 -5.162 1.00 0.00 O ATOM 600 CB CYS A 65 3.933 1.260 -7.460 1.00 0.00 C ATOM 601 SG CYS A 65 4.680 1.254 -9.107 1.00 0.00 S ATOM 0 H CYS A 65 1.815 3.462 -6.302 1.00 0.00 H new ATOM 0 HA CYS A 65 1.874 1.439 -8.052 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.571 1.879 -6.830 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.004 0.240 -7.081 1.00 0.00 H new ATOM 603 N ASN A 66 0.973 1.405 -5.498 1.00 0.00 N ATOM 604 CA ASN A 66 0.421 0.859 -4.274 1.00 0.00 C ATOM 605 C ASN A 66 -1.099 0.910 -4.344 1.00 0.00 C ATOM 606 O ASN A 66 -1.679 1.499 -3.441 1.00 0.00 O ATOM 607 CB ASN A 66 1.050 1.666 -3.136 1.00 0.00 C ATOM 608 CG ASN A 66 0.635 3.109 -3.170 1.00 0.00 C ATOM 609 OD1 ASN A 66 -0.171 3.661 -2.440 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.177 3.681 -4.190 1.00 0.00 N ATOM 0 H ASN A 66 0.368 2.062 -5.991 1.00 0.00 H new ATOM 0 HA ASN A 66 0.653 -0.193 -4.109 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.762 1.229 -2.180 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.136 1.600 -3.202 1.00 0.00 H new ATOM 0 HD21 ASN A 66 0.937 4.645 -4.421 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.846 3.170 -4.766 1.00 0.00 H new ATOM 614 N PRO A 67 -1.689 0.392 -5.444 1.00 0.00 N ATOM 615 CA PRO A 67 -3.122 0.336 -5.625 1.00 0.00 C ATOM 616 C PRO A 67 -3.778 -0.672 -4.709 1.00 0.00 C ATOM 617 O PRO A 67 -3.332 -0.827 -3.578 1.00 0.00 O ATOM 618 CB PRO A 67 -3.427 0.316 -7.124 1.00 0.00 C ATOM 619 CG PRO A 67 -2.193 -0.353 -7.701 1.00 0.00 C ATOM 620 CD PRO A 67 -1.082 -0.166 -6.664 1.00 0.00 C ATOM 0 HA PRO A 67 -3.625 1.237 -5.275 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.334 -0.246 -7.346 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.568 1.321 -7.523 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.376 -1.411 -7.889 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.916 0.097 -8.654 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.598 -1.118 -6.448 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.312 0.503 -7.047 1.00 0.00 H new ATOM 621 N HIS A 68 -4.962 -1.085 -5.124 1.00 0.00 N ATOM 622 CA HIS A 68 -5.741 -2.095 -4.389 1.00 0.00 C ATOM 623 C HIS A 68 -7.084 -2.304 -5.073 1.00 0.00 C ATOM 624 O HIS A 68 -7.817 -1.341 -5.268 1.00 0.00 O ATOM 625 CB HIS A 68 -5.952 -1.788 -2.892 1.00 0.00 C ATOM 626 CG HIS A 68 -6.450 -0.378 -2.594 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.490 -0.049 -1.858 1.00 0.00 N ATOM 628 CD2 HIS A 68 -5.919 0.773 -2.930 1.00 0.00 C ATOM 629 CE1 HIS A 68 -7.539 1.278 -1.714 1.00 0.00 C ATOM 630 NE2 HIS A 68 -6.553 1.808 -2.413 1.00 0.00 N ATOM 0 H HIS A 68 -5.417 -0.741 -5.970 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.144 -3.006 -4.415 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.666 -2.504 -2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.010 -1.944 -2.367 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -8.158 -0.708 -1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.051 0.864 -3.566 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -8.262 1.824 -1.126 1.00 0.00 H new ATOM 633 N PRO A 69 -7.334 -3.516 -5.563 1.00 0.00 N ATOM 634 CA PRO A 69 -8.605 -3.833 -6.226 1.00 0.00 C ATOM 635 C PRO A 69 -9.711 -3.896 -5.172 1.00 0.00 C ATOM 636 O PRO A 69 -9.489 -3.453 -4.044 1.00 0.00 O ATOM 637 CB PRO A 69 -8.341 -5.163 -6.931 1.00 0.00 C ATOM 638 CG PRO A 69 -7.183 -5.817 -6.173 1.00 0.00 C ATOM 639 CD PRO A 69 -6.442 -4.684 -5.467 1.00 0.00 C ATOM 0 HA PRO A 69 -8.941 -3.091 -6.951 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.227 -5.797 -6.913 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -8.083 -5.006 -7.978 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.552 -6.548 -5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.521 -6.348 -6.857 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.236 -4.937 -4.427 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.482 -4.486 -5.943 1.00 0.00 H new ATOM 640 N LYS A 70 -10.858 -4.448 -5.572 1.00 0.00 N ATOM 641 CA LYS A 70 -12.040 -4.615 -4.716 1.00 0.00 C ATOM 642 C LYS A 70 -12.453 -3.286 -4.082 1.00 0.00 C ATOM 643 O LYS A 70 -13.177 -2.531 -4.726 1.00 0.00 O ATOM 644 CB LYS A 70 -11.752 -5.714 -3.703 1.00 0.00 C ATOM 645 CG LYS A 70 -12.500 -6.983 -4.101 1.00 0.00 C ATOM 646 CD LYS A 70 -11.966 -8.199 -3.340 1.00 0.00 C ATOM 647 CE LYS A 70 -12.086 -8.122 -1.813 1.00 0.00 C ATOM 648 NZ LYS A 70 -12.894 -7.022 -1.287 1.00 0.00 N ATOM 0 H LYS A 70 -10.997 -4.800 -6.519 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.901 -4.925 -5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.681 -5.910 -3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -12.060 -5.395 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.564 -6.861 -3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -12.398 -7.148 -5.174 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.498 -9.085 -3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -10.916 -8.336 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -12.508 -9.061 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -11.083 -8.043 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -13.370 -7.327 -0.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.280 -6.208 -1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -13.607 -6.747 -1.992 1.00 0.00 H new ATOM 653 N GLN A 71 -11.857 -2.966 -2.931 1.00 0.00 N ATOM 654 CA GLN A 71 -12.055 -1.684 -2.239 1.00 0.00 C ATOM 655 C GLN A 71 -13.525 -1.601 -1.849 1.00 0.00 C ATOM 656 O GLN A 71 -14.188 -2.627 -1.691 1.00 0.00 O ATOM 657 CB GLN A 71 -11.680 -0.505 -3.146 1.00 0.00 C ATOM 658 CG GLN A 71 -10.210 -0.187 -3.042 1.00 0.00 C ATOM 659 CD GLN A 71 -9.857 1.081 -3.821 1.00 0.00 C ATOM 660 OE1 GLN A 71 -10.472 2.127 -3.716 1.00 0.00 O ATOM 661 NE2 GLN A 71 -8.735 1.013 -4.491 1.00 0.00 N ATOM 0 H GLN A 71 -11.216 -3.594 -2.446 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.415 -1.631 -1.358 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -11.932 -0.743 -4.180 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.265 0.372 -2.869 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.937 -0.060 -1.994 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.627 -1.025 -3.424 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.238 0.125 -4.565 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -8.357 1.848 -4.939 1.00 0.00 H new ATOM 665 N ARG A 72 -13.971 -0.376 -1.635 1.00 0.00 N ATOM 666 CA ARG A 72 -15.363 -0.105 -1.290 1.00 0.00 C ATOM 667 C ARG A 72 -15.810 1.216 -1.906 1.00 0.00 C ATOM 668 O ARG A 72 -15.194 2.247 -1.620 1.00 0.00 O ATOM 669 CB ARG A 72 -15.509 -0.093 0.231 1.00 0.00 C ATOM 670 CG ARG A 72 -15.535 -1.507 0.817 1.00 0.00 C ATOM 671 CD ARG A 72 -16.827 -2.243 0.443 1.00 0.00 C ATOM 672 NE ARG A 72 -17.349 -2.909 1.648 1.00 0.00 N ATOM 673 CZ ARG A 72 -17.887 -2.307 2.714 1.00 0.00 C ATOM 674 NH1 ARG A 72 -18.038 -0.986 2.768 1.00 0.00 N ATOM 675 NH2 ARG A 72 -18.287 -3.039 3.739 1.00 0.00 N ATOM 0 H ARG A 72 -13.386 0.457 -1.694 1.00 0.00 H new ATOM 0 HA ARG A 72 -16.005 -0.888 -1.693 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.683 0.466 0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.427 0.429 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -14.675 -2.069 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.445 -1.455 1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -17.562 -1.542 0.049 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -16.633 -2.975 -0.341 1.00 0.00 H new ATOM 0 HE ARG A 72 -17.295 -3.927 1.672 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -17.740 -0.406 1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -18.452 -0.553 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -18.184 -4.053 3.712 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -18.699 -2.590 4.557 1.00 0.00 H new ATOM 682 N PRO A 73 -16.882 1.175 -2.709 1.00 0.00 N ATOM 683 CA PRO A 73 -17.465 2.378 -3.326 1.00 0.00 C ATOM 684 C PRO A 73 -18.257 3.213 -2.302 1.00 0.00 C ATOM 685 O PRO A 73 -19.357 3.691 -2.570 1.00 0.00 O ATOM 686 CB PRO A 73 -18.298 1.846 -4.496 1.00 0.00 C ATOM 687 CG PRO A 73 -18.668 0.408 -4.123 1.00 0.00 C ATOM 688 CD PRO A 73 -17.600 -0.047 -3.127 1.00 0.00 C ATOM 0 HA PRO A 73 -16.716 3.082 -3.688 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.191 2.453 -4.648 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.730 1.875 -5.426 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.663 0.362 -3.679 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.682 -0.234 -5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -18.053 -0.545 -2.270 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.918 -0.762 -3.587 1.00 0.00 H new ATOM 689 N GLY A 74 -17.647 3.385 -1.122 1.00 0.00 N ATOM 690 CA GLY A 74 -18.252 4.097 0.022 1.00 0.00 C ATOM 691 C GLY A 74 -17.673 3.667 1.379 1.00 0.00 C ATOM 692 O GLY A 74 -17.543 4.559 2.244 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.315 2.472 1.496 1.00 99.99 O ATOM 0 H GLY A 74 -16.710 3.032 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.103 5.169 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.328 3.923 0.022 1.00 0.00 H new