USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=20 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 37:sc= -0.922 USER MOD Set 1.2: A 68 HIS : no HD1:sc= -26.8! C(o=-49!,f=-37!) USER MOD Set 1.3: A 71 GLN : amide:sc= -21.2! C(o=-49!,f=-37!) USER MOD Set 2.1: A 24 TYR OH : rot -120:sc= -3.13! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 155:sc= -1.91! (180deg=-3.81!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 153:sc= -7.68! (180deg=-10.2!) USER MOD Single : A 4 HIS : no HE2:sc= -7.27! C(o=-7.3!,f=-6.8!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 8:sc= 0.966 USER MOD Single : A 15 THR OG1 : rot -92:sc= 1.09 USER MOD Single : A 27 MET CE :methyl -157:sc= -0.37 (180deg=-1.84!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.469 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -133:sc= -19.5! (180deg=-23.9!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 90:sc= -0.842 USER MOD Single : A 58 THR OG1 : rot -121:sc= 0.905 USER MOD Single : A 61 SER OG : rot 66:sc= 0.0533 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0.819! (180deg=0.819!) USER MOD Single : A 66 ASN : amide:sc= -16.2! C(o=-16!,f=-18!) USER MOD Single : A 70 LYS NZ :NH3+ -151:sc= -14.9! (180deg=-16!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.648 11.450 -5.016 1.00 0.00 N ATOM 13 CA VAL A 2 4.166 10.225 -5.649 1.00 0.00 C ATOM 14 C VAL A 2 3.002 9.276 -5.793 1.00 0.00 C ATOM 15 O VAL A 2 2.155 9.578 -6.567 1.00 0.00 O ATOM 16 CB VAL A 2 5.284 9.583 -4.829 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.133 10.015 -3.353 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.493 8.078 -5.189 1.00 0.00 C ATOM 0 HA VAL A 2 4.602 10.467 -6.618 1.00 0.00 H new ATOM 0 HB VAL A 2 6.272 9.958 -5.096 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.926 9.562 -2.758 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.201 11.101 -3.283 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.164 9.687 -2.975 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.298 7.667 -4.580 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.573 7.526 -4.995 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.754 7.989 -6.243 1.00 0.00 H new ATOM 20 N CYS A 3 2.829 8.330 -4.899 1.00 0.00 N ATOM 21 CA CYS A 3 1.904 7.246 -5.075 1.00 0.00 C ATOM 22 C CYS A 3 0.564 7.888 -4.922 1.00 0.00 C ATOM 23 O CYS A 3 0.402 8.731 -4.069 1.00 0.00 O ATOM 24 CB CYS A 3 2.161 6.358 -3.911 1.00 0.00 C ATOM 25 SG CYS A 3 1.681 6.831 -2.225 1.00 0.00 S ATOM 0 H CYS A 3 3.338 8.296 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 3 1.979 6.699 -6.015 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.670 5.408 -4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.234 6.165 -3.892 1.00 0.00 H new ATOM 27 N HIS A 4 -0.349 7.426 -5.717 1.00 0.00 N ATOM 28 CA HIS A 4 -1.680 8.016 -5.734 1.00 0.00 C ATOM 29 C HIS A 4 -2.734 6.928 -5.595 1.00 0.00 C ATOM 30 O HIS A 4 -3.566 6.734 -6.475 1.00 0.00 O ATOM 31 CB HIS A 4 -1.899 8.823 -7.017 1.00 0.00 C ATOM 32 CG HIS A 4 -0.938 9.988 -7.229 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.032 10.017 -8.185 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.869 11.152 -6.595 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.612 11.178 -8.132 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.101 11.883 -7.131 1.00 0.00 N ATOM 0 H HIS A 4 -0.214 6.649 -6.364 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.770 8.699 -4.889 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.818 8.148 -7.869 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.918 9.211 -7.013 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.146 9.270 -8.856 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.501 11.456 -5.774 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.410 11.492 -8.788 1.00 0.00 H new ATOM 39 N THR A 5 -2.637 6.204 -4.487 1.00 0.00 N ATOM 40 CA THR A 5 -3.518 5.091 -4.191 1.00 0.00 C ATOM 41 C THR A 5 -3.858 4.963 -2.716 1.00 0.00 C ATOM 42 O THR A 5 -4.601 5.798 -2.245 1.00 0.00 O ATOM 43 CB THR A 5 -2.784 3.856 -4.553 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.402 3.377 -5.639 1.00 0.00 O ATOM 45 CG2 THR A 5 -3.841 2.906 -4.559 1.00 0.00 C ATOM 0 H THR A 5 -1.938 6.378 -3.765 1.00 0.00 H new ATOM 0 HA THR A 5 -4.445 5.249 -4.742 1.00 0.00 H new ATOM 0 HB THR A 5 -1.757 3.972 -4.208 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.445 1.923 -4.815 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.300 2.866 -3.571 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.590 3.199 -5.295 1.00 0.00 H new ATOM 48 N THR A 6 -3.359 3.898 -2.070 1.00 0.00 N ATOM 49 CA THR A 6 -3.771 3.602 -0.707 1.00 0.00 C ATOM 50 C THR A 6 -2.693 4.417 -0.024 1.00 0.00 C ATOM 51 O THR A 6 -2.413 5.509 -0.524 1.00 0.00 O ATOM 52 CB THR A 6 -3.721 2.118 -0.311 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.257 1.172 -1.170 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.031 1.689 1.105 1.00 0.00 C ATOM 0 H THR A 6 -2.684 3.245 -2.467 1.00 0.00 H new ATOM 0 HA THR A 6 -4.812 3.829 -0.476 1.00 0.00 H new ATOM 0 HB THR A 6 -2.636 2.119 -0.414 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.078 1.434 -2.097 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.942 0.606 1.185 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.328 2.162 1.791 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.047 1.990 1.362 1.00 0.00 H new ATOM 57 N ALA A 7 -2.345 4.019 1.188 1.00 0.00 N ATOM 58 CA ALA A 7 -1.449 4.756 2.093 1.00 0.00 C ATOM 59 C ALA A 7 -2.131 5.137 3.372 1.00 0.00 C ATOM 60 O ALA A 7 -2.432 6.320 3.500 1.00 0.00 O ATOM 61 CB ALA A 7 -0.730 5.987 1.465 1.00 0.00 C ATOM 0 H ALA A 7 -2.684 3.146 1.592 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.656 4.040 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.095 6.459 2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.118 5.661 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.473 6.704 1.116 1.00 0.00 H new ATOM 63 N THR A 8 -2.480 4.157 4.209 1.00 0.00 N ATOM 64 CA THR A 8 -3.270 4.456 5.429 1.00 0.00 C ATOM 65 C THR A 8 -4.733 4.540 5.033 1.00 0.00 C ATOM 66 O THR A 8 -5.276 5.652 5.009 1.00 0.00 O ATOM 67 CB THR A 8 -2.863 5.815 6.057 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.527 5.714 6.502 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.724 6.404 7.178 1.00 0.00 C ATOM 0 H THR A 8 -2.242 3.174 4.080 1.00 0.00 H new ATOM 0 HA THR A 8 -3.088 3.669 6.161 1.00 0.00 H new ATOM 0 HB THR A 8 -3.017 6.526 5.245 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.250 6.565 6.901 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.299 7.354 7.502 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.738 6.566 6.811 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.749 5.712 8.020 1.00 0.00 H new ATOM 72 N SER A 9 -5.276 3.405 4.561 1.00 0.00 N ATOM 73 CA SER A 9 -6.706 3.264 4.211 1.00 0.00 C ATOM 74 C SER A 9 -6.977 3.401 2.693 1.00 0.00 C ATOM 75 O SER A 9 -6.136 2.991 1.914 1.00 0.00 O ATOM 76 CB SER A 9 -7.496 4.259 5.071 1.00 0.00 C ATOM 77 OG SER A 9 -7.618 4.089 6.443 1.00 0.00 O ATOM 0 H SER A 9 -4.735 2.553 4.410 1.00 0.00 H new ATOM 0 HA SER A 9 -7.043 2.252 4.434 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.050 5.241 4.911 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.507 4.298 4.665 1.00 0.00 H new ATOM 0 HG SER A 9 -8.153 4.820 6.817 1.00 0.00 H new ATOM 80 N PRO A 10 -8.101 3.942 2.199 1.00 0.00 N ATOM 81 CA PRO A 10 -8.340 4.127 0.767 1.00 0.00 C ATOM 82 C PRO A 10 -7.522 5.280 0.187 1.00 0.00 C ATOM 83 O PRO A 10 -7.279 5.310 -1.017 1.00 0.00 O ATOM 84 CB PRO A 10 -9.850 4.390 0.715 1.00 0.00 C ATOM 85 CG PRO A 10 -10.201 5.145 1.988 1.00 0.00 C ATOM 86 CD PRO A 10 -9.371 4.284 2.882 1.00 0.00 C ATOM 0 HA PRO A 10 -8.034 3.272 0.163 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.112 4.974 -0.167 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.405 3.454 0.654 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.892 6.190 1.977 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.264 5.129 2.228 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.165 4.805 3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.915 3.375 3.137 1.00 0.00 H new ATOM 87 N ILE A 11 -7.224 6.272 1.035 1.00 0.00 N ATOM 88 CA ILE A 11 -6.407 7.451 0.648 1.00 0.00 C ATOM 89 C ILE A 11 -7.195 8.107 -0.462 1.00 0.00 C ATOM 90 O ILE A 11 -8.399 7.893 -0.550 1.00 0.00 O ATOM 91 CB ILE A 11 -4.988 7.028 0.199 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.253 6.699 1.445 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.001 8.036 -0.401 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.788 5.452 2.090 1.00 0.00 C ATOM 0 H ILE A 11 -7.536 6.290 2.006 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.240 8.138 1.478 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.219 6.290 -0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.195 6.567 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.329 7.532 2.144 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.067 7.529 -0.646 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.428 8.468 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.805 8.828 0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.225 5.243 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.840 5.593 2.339 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.688 4.614 1.400 1.00 0.00 H new ATOM 96 N SER A 12 -6.496 8.846 -1.292 1.00 0.00 N ATOM 97 CA SER A 12 -7.032 9.543 -2.449 1.00 0.00 C ATOM 98 C SER A 12 -5.906 10.164 -3.252 1.00 0.00 C ATOM 99 O SER A 12 -6.084 11.297 -3.687 1.00 0.00 O ATOM 100 CB SER A 12 -7.937 10.659 -1.925 1.00 0.00 C ATOM 101 OG SER A 12 -9.147 10.072 -1.474 1.00 0.00 O ATOM 0 H SER A 12 -5.492 8.987 -1.178 1.00 0.00 H new ATOM 0 HA SER A 12 -7.578 8.850 -3.089 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.448 11.195 -1.112 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.137 11.387 -2.711 1.00 0.00 H new ATOM 0 HG SER A 12 -9.064 9.096 -1.493 1.00 0.00 H new ATOM 104 N ALA A 13 -4.758 9.483 -3.326 1.00 0.00 N ATOM 105 CA ALA A 13 -3.606 9.966 -4.094 1.00 0.00 C ATOM 106 C ALA A 13 -2.570 10.481 -3.139 1.00 0.00 C ATOM 107 O ALA A 13 -1.441 10.242 -3.489 1.00 0.00 O ATOM 108 CB ALA A 13 -3.812 11.057 -5.160 1.00 0.00 C ATOM 0 H ALA A 13 -4.602 8.589 -2.860 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.326 9.082 -4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.857 11.293 -5.629 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.509 10.699 -5.918 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.217 11.953 -4.690 1.00 0.00 H new ATOM 110 N VAL A 14 -2.988 11.051 -1.998 1.00 0.00 N ATOM 111 CA VAL A 14 -2.131 11.560 -0.910 1.00 0.00 C ATOM 112 C VAL A 14 -0.703 11.575 -1.351 1.00 0.00 C ATOM 113 O VAL A 14 -0.371 12.676 -1.749 1.00 0.00 O ATOM 114 CB VAL A 14 -2.256 10.807 0.415 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.152 11.144 1.433 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.588 11.203 1.036 1.00 0.00 C ATOM 0 H VAL A 14 -3.980 11.177 -1.797 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.488 12.570 -0.708 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.173 9.743 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.311 10.570 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.179 10.893 1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.183 12.209 1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.715 10.685 1.986 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.605 12.280 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.400 10.929 0.362 1.00 0.00 H new ATOM 118 N THR A 15 -0.076 10.387 -1.283 1.00 0.00 N ATOM 119 CA THR A 15 1.258 10.100 -1.809 1.00 0.00 C ATOM 120 C THR A 15 2.150 9.904 -0.623 1.00 0.00 C ATOM 121 O THR A 15 3.321 10.255 -0.731 1.00 0.00 O ATOM 122 CB THR A 15 1.866 11.234 -2.635 1.00 0.00 C ATOM 123 OG1 THR A 15 2.110 12.347 -1.756 1.00 0.00 O ATOM 124 CG2 THR A 15 1.063 11.571 -3.896 1.00 0.00 C ATOM 0 H THR A 15 -0.506 9.574 -0.842 1.00 0.00 H new ATOM 0 HA THR A 15 1.171 9.234 -2.465 1.00 0.00 H new ATOM 0 HB THR A 15 2.821 10.914 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.331 12.942 -1.758 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.552 12.384 -4.433 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.009 10.692 -4.539 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.055 11.877 -3.615 1.00 0.00 H new ATOM 127 N CYS A 16 1.560 9.424 0.480 1.00 0.00 N ATOM 128 CA CYS A 16 2.289 9.154 1.705 1.00 0.00 C ATOM 129 C CYS A 16 2.806 10.474 2.301 1.00 0.00 C ATOM 130 O CYS A 16 2.256 11.535 1.980 1.00 0.00 O ATOM 131 CB CYS A 16 3.363 8.227 1.147 1.00 0.00 C ATOM 132 SG CYS A 16 5.040 8.901 0.694 1.00 0.00 S ATOM 0 H CYS A 16 0.563 9.215 0.538 1.00 0.00 H new ATOM 0 HA CYS A 16 1.744 8.712 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.520 7.436 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.952 7.757 0.254 1.00 0.00 H new ATOM 174 N LEU A 22 7.928 9.042 -4.141 1.00 0.00 N ATOM 175 CA LEU A 22 8.072 7.654 -3.629 1.00 0.00 C ATOM 176 C LEU A 22 6.990 7.335 -2.596 1.00 0.00 C ATOM 177 O LEU A 22 6.453 8.188 -1.913 1.00 0.00 O ATOM 178 CB LEU A 22 9.425 7.365 -2.999 1.00 0.00 C ATOM 179 CG LEU A 22 10.587 7.534 -4.000 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.816 8.721 -4.962 1.00 0.00 C ATOM 181 CD2 LEU A 22 11.907 7.312 -3.320 1.00 0.00 C ATOM 0 HA LEU A 22 7.971 7.021 -4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.579 8.033 -2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.431 6.348 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 22 10.189 6.794 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.723 8.550 -5.542 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.965 8.812 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.922 9.641 -4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.714 7.436 -4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.027 8.036 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.939 6.303 -2.909 1.00 0.00 H new ATOM 183 N CYS A 23 6.688 6.068 -2.450 1.00 0.00 N ATOM 184 CA CYS A 23 5.671 5.646 -1.490 1.00 0.00 C ATOM 185 C CYS A 23 5.833 4.172 -1.210 1.00 0.00 C ATOM 186 O CYS A 23 5.571 3.336 -2.074 1.00 0.00 O ATOM 187 CB CYS A 23 4.271 5.830 -2.018 1.00 0.00 C ATOM 188 SG CYS A 23 3.575 7.508 -2.054 1.00 0.00 S ATOM 0 H CYS A 23 7.122 5.309 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 23 5.807 6.259 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.245 5.438 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.606 5.207 -1.420 1.00 0.00 H new ATOM 190 N TYR A 24 6.312 3.892 -0.010 1.00 0.00 N ATOM 191 CA TYR A 24 6.541 2.496 0.391 1.00 0.00 C ATOM 192 C TYR A 24 5.260 1.626 0.206 1.00 0.00 C ATOM 193 O TYR A 24 4.130 1.864 0.614 1.00 0.00 O ATOM 194 CB TYR A 24 7.155 2.495 1.805 1.00 0.00 C ATOM 195 CG TYR A 24 6.228 2.087 2.948 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.881 2.281 2.874 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.652 1.337 3.994 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.895 1.634 3.570 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.682 0.829 4.841 1.00 0.00 C ATOM 200 CZ TYR A 24 4.326 0.890 4.615 1.00 0.00 C ATOM 201 OH TYR A 24 3.423 0.401 5.482 1.00 0.00 O ATOM 0 H TYR A 24 6.548 4.588 0.697 1.00 0.00 H new ATOM 0 HA TYR A 24 7.263 2.009 -0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.013 1.823 1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.534 3.495 2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.550 3.039 2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.702 1.144 4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.851 1.712 3.305 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.015 0.348 5.749 1.00 0.00 H new ATOM 0 HH TYR A 24 3.611 0.746 6.380 1.00 0.00 H new ATOM 208 N ARG A 25 5.297 0.652 -0.637 1.00 0.00 N ATOM 209 CA ARG A 25 4.096 -0.181 -0.698 1.00 0.00 C ATOM 210 C ARG A 25 4.288 -1.455 0.088 1.00 0.00 C ATOM 211 O ARG A 25 5.318 -2.093 -0.058 1.00 0.00 O ATOM 212 CB ARG A 25 3.557 -0.221 -2.107 1.00 0.00 C ATOM 213 CG ARG A 25 2.452 -1.268 -2.199 1.00 0.00 C ATOM 214 CD ARG A 25 2.065 -1.473 -3.644 1.00 0.00 C ATOM 215 NE ARG A 25 2.751 -2.633 -4.191 1.00 0.00 N ATOM 216 CZ ARG A 25 2.347 -3.875 -3.984 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.266 -4.133 -3.256 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.047 -4.865 -4.502 1.00 0.00 N ATOM 0 H ARG A 25 6.068 0.406 -1.258 1.00 0.00 H new ATOM 0 HA ARG A 25 3.248 0.251 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.169 0.758 -2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.358 -0.459 -2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.792 -2.209 -1.767 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.585 -0.947 -1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.986 -1.609 -3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.317 -0.586 -4.224 1.00 0.00 H new ATOM 0 HE ARG A 25 3.583 -2.481 -4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.732 -3.366 -2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.970 -5.098 -3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.883 -4.666 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.752 -5.830 -4.354 1.00 0.00 H new ATOM 225 N LYS A 26 3.370 -1.705 1.003 1.00 0.00 N ATOM 226 CA LYS A 26 3.454 -2.950 1.763 1.00 0.00 C ATOM 227 C LYS A 26 2.049 -3.436 2.040 1.00 0.00 C ATOM 228 O LYS A 26 1.208 -2.568 2.170 1.00 0.00 O ATOM 229 CB LYS A 26 4.186 -2.686 3.070 1.00 0.00 C ATOM 230 CG LYS A 26 4.400 -4.080 3.640 1.00 0.00 C ATOM 231 CD LYS A 26 5.109 -4.084 4.951 1.00 0.00 C ATOM 232 CE LYS A 26 5.508 -5.293 5.766 1.00 0.00 C ATOM 233 NZ LYS A 26 6.015 -4.882 7.091 1.00 0.00 N ATOM 0 H LYS A 26 2.586 -1.095 1.236 1.00 0.00 H new ATOM 0 HA LYS A 26 3.998 -3.709 1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.132 -2.170 2.904 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.596 -2.063 3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.433 -4.568 3.758 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.971 -4.672 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.033 -3.532 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.493 -3.478 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.651 -5.955 5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.275 -5.858 5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.886 -5.660 7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.026 -4.649 7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.490 -4.046 7.420 1.00 0.00 H new ATOM 238 N MET A 27 1.884 -4.733 2.287 1.00 0.00 N ATOM 239 CA MET A 27 0.606 -5.405 2.572 1.00 0.00 C ATOM 240 C MET A 27 -0.200 -5.603 1.319 1.00 0.00 C ATOM 241 O MET A 27 0.187 -5.087 0.273 1.00 0.00 O ATOM 242 CB MET A 27 -0.242 -4.618 3.542 1.00 0.00 C ATOM 243 CG MET A 27 0.560 -4.611 4.807 1.00 0.00 C ATOM 244 SD MET A 27 0.470 -6.114 5.799 1.00 0.00 S ATOM 245 CE MET A 27 -1.285 -6.074 6.086 1.00 0.00 C ATOM 0 H MET A 27 2.672 -5.381 2.296 1.00 0.00 H new ATOM 0 HA MET A 27 0.867 -6.368 3.010 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.425 -3.606 3.181 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.216 -5.085 3.690 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.604 -4.428 4.553 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.230 -3.773 5.420 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.520 -6.646 6.984 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.609 -5.042 6.219 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.803 -6.510 5.232 1.00 0.00 H new ATOM 247 N TRP A 28 -1.270 -6.376 1.477 1.00 0.00 N ATOM 248 CA TRP A 28 -2.148 -6.768 0.358 1.00 0.00 C ATOM 249 C TRP A 28 -3.018 -7.954 0.722 1.00 0.00 C ATOM 250 O TRP A 28 -4.219 -7.984 0.489 1.00 0.00 O ATOM 251 CB TRP A 28 -1.330 -7.084 -0.901 1.00 0.00 C ATOM 252 CG TRP A 28 -2.138 -7.452 -2.123 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.773 -6.645 -2.966 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.322 -8.750 -2.539 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.338 -7.399 -3.913 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.092 -8.682 -3.680 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.924 -9.969 -2.022 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.488 -9.839 -4.332 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.273 -11.126 -2.703 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.048 -11.065 -3.852 1.00 0.00 C ATOM 0 H TRP A 28 -1.560 -6.753 2.379 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.799 -5.919 0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.714 -6.217 -1.141 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.650 -7.905 -0.675 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.824 -5.568 -2.898 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.879 -7.041 -4.700 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.353 -10.019 -1.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.129 -9.788 -5.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.938 -12.084 -2.335 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.310 -11.973 -4.374 1.00 0.00 H new ATOM 268 N CYS A 29 -2.396 -8.848 1.453 1.00 0.00 N ATOM 269 CA CYS A 29 -3.020 -10.104 1.824 1.00 0.00 C ATOM 270 C CYS A 29 -3.007 -10.099 3.335 1.00 0.00 C ATOM 271 O CYS A 29 -2.410 -11.024 3.869 1.00 0.00 O ATOM 272 CB CYS A 29 -2.233 -11.299 1.253 1.00 0.00 C ATOM 273 SG CYS A 29 -3.151 -12.811 1.638 1.00 0.00 S ATOM 0 H CYS A 29 -1.447 -8.730 1.808 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.030 -10.203 1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.109 -11.193 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.234 -11.339 1.687 1.00 0.00 H new ATOM 275 N ASP A 30 -3.614 -9.066 3.945 1.00 0.00 N ATOM 276 CA ASP A 30 -3.779 -8.942 5.414 1.00 0.00 C ATOM 277 C ASP A 30 -2.768 -9.799 6.191 1.00 0.00 C ATOM 278 O ASP A 30 -1.668 -9.337 6.467 1.00 0.00 O ATOM 279 CB ASP A 30 -5.229 -9.292 5.793 1.00 0.00 C ATOM 280 CG ASP A 30 -5.721 -10.572 5.098 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.865 -10.565 3.860 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.811 -11.599 5.788 1.00 0.00 O ATOM 0 H ASP A 30 -4.011 -8.280 3.430 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.574 -7.910 5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.299 -9.418 6.873 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.883 -8.462 5.525 1.00 0.00 H new ATOM 284 N ALA A 31 -3.097 -11.088 6.295 1.00 0.00 N ATOM 285 CA ALA A 31 -2.207 -12.128 6.826 1.00 0.00 C ATOM 286 C ALA A 31 -2.907 -13.490 6.854 1.00 0.00 C ATOM 287 O ALA A 31 -2.357 -14.483 7.312 1.00 0.00 O ATOM 288 CB ALA A 31 -1.875 -11.744 8.260 1.00 0.00 C ATOM 0 H ALA A 31 -4.007 -11.448 6.007 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.320 -12.203 6.197 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.213 -12.494 8.693 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.380 -10.773 8.271 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.794 -11.690 8.844 1.00 0.00 H new ATOM 290 N PHE A 32 -4.153 -13.498 6.416 1.00 0.00 N ATOM 291 CA PHE A 32 -4.993 -14.690 6.411 1.00 0.00 C ATOM 292 C PHE A 32 -5.242 -15.188 5.007 1.00 0.00 C ATOM 293 O PHE A 32 -5.845 -16.253 4.900 1.00 0.00 O ATOM 294 CB PHE A 32 -6.321 -14.405 7.110 1.00 0.00 C ATOM 295 CG PHE A 32 -6.070 -14.283 8.606 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.883 -15.436 9.357 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.026 -13.031 9.205 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.645 -15.336 10.721 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.795 -12.934 10.570 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.603 -14.086 11.326 1.00 0.00 C ATOM 0 H PHE A 32 -4.619 -12.668 6.048 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.462 -15.472 6.954 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.761 -13.485 6.725 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.032 -15.206 6.911 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.923 -16.405 8.882 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.170 -12.139 8.613 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.493 -16.228 11.311 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.764 -11.965 11.045 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.421 -14.008 12.388 1.00 0.00 H new ATOM 307 N CYS A 33 -4.848 -14.389 4.000 1.00 0.00 N ATOM 308 CA CYS A 33 -5.034 -14.748 2.580 1.00 0.00 C ATOM 309 C CYS A 33 -6.349 -15.502 2.382 1.00 0.00 C ATOM 310 O CYS A 33 -6.392 -16.561 1.762 1.00 0.00 O ATOM 311 CB CYS A 33 -3.824 -15.553 2.049 1.00 0.00 C ATOM 312 SG CYS A 33 -2.255 -14.631 1.811 1.00 0.00 S ATOM 0 H CYS A 33 -4.396 -13.486 4.143 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.091 -13.829 1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.634 -16.375 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.105 -15.998 1.094 1.00 0.00 H new ATOM 314 N SER A 34 -7.362 -15.032 3.114 1.00 0.00 N ATOM 315 CA SER A 34 -8.638 -15.747 3.177 1.00 0.00 C ATOM 316 C SER A 34 -9.534 -15.215 2.080 1.00 0.00 C ATOM 317 O SER A 34 -10.747 -15.221 2.275 1.00 0.00 O ATOM 318 CB SER A 34 -9.328 -15.539 4.532 1.00 0.00 C ATOM 319 OG SER A 34 -8.659 -16.292 5.537 1.00 0.00 O ATOM 0 H SER A 34 -7.325 -14.173 3.663 1.00 0.00 H new ATOM 0 HA SER A 34 -8.452 -16.814 3.051 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.323 -14.481 4.794 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.372 -15.847 4.469 1.00 0.00 H new ATOM 0 HG SER A 34 -7.716 -16.397 5.293 1.00 0.00 H new ATOM 322 N SER A 35 -8.903 -14.766 0.985 1.00 0.00 N ATOM 323 CA SER A 35 -9.568 -14.157 -0.183 1.00 0.00 C ATOM 324 C SER A 35 -9.547 -12.635 -0.065 1.00 0.00 C ATOM 325 O SER A 35 -8.916 -12.062 0.829 1.00 0.00 O ATOM 326 CB SER A 35 -11.017 -14.635 -0.397 1.00 0.00 C ATOM 327 OG SER A 35 -11.009 -16.049 -0.574 1.00 0.00 O ATOM 0 H SER A 35 -7.889 -14.816 0.882 1.00 0.00 H new ATOM 0 HA SER A 35 -9.000 -14.484 -1.054 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.635 -14.365 0.459 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.451 -14.147 -1.270 1.00 0.00 H new ATOM 0 HG SER A 35 -11.926 -16.367 -0.710 1.00 0.00 H new ATOM 330 N ARG A 36 -10.291 -12.003 -0.973 1.00 0.00 N ATOM 331 CA ARG A 36 -10.412 -10.537 -1.028 1.00 0.00 C ATOM 332 C ARG A 36 -9.011 -9.912 -1.169 1.00 0.00 C ATOM 333 O ARG A 36 -8.175 -10.415 -1.919 1.00 0.00 O ATOM 334 CB ARG A 36 -11.121 -10.071 0.253 1.00 0.00 C ATOM 335 CG ARG A 36 -12.485 -10.720 0.427 1.00 0.00 C ATOM 336 CD ARG A 36 -12.956 -10.501 1.863 1.00 0.00 C ATOM 337 NE ARG A 36 -13.177 -9.086 2.228 1.00 0.00 N ATOM 338 CZ ARG A 36 -14.314 -8.404 2.055 1.00 0.00 C ATOM 339 NH1 ARG A 36 -15.340 -8.952 1.400 1.00 0.00 N ATOM 340 NH2 ARG A 36 -14.302 -7.084 2.211 1.00 0.00 N ATOM 0 H ARG A 36 -10.828 -12.488 -1.692 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.998 -10.220 -1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.497 -10.304 1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.237 -8.988 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.200 -10.289 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.426 -11.786 0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.885 -11.051 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.218 -10.927 2.543 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.394 -8.586 2.649 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.260 -9.898 1.027 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.204 -8.425 1.273 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.435 -6.608 2.459 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.160 -6.548 2.083 1.00 0.00 H new ATOM 347 N GLY A 37 -8.764 -8.882 -0.355 1.00 0.00 N ATOM 348 CA GLY A 37 -7.482 -8.167 -0.348 1.00 0.00 C ATOM 349 C GLY A 37 -7.709 -6.677 -0.565 1.00 0.00 C ATOM 350 O GLY A 37 -7.694 -6.174 -1.684 1.00 0.00 O ATOM 0 H GLY A 37 -9.443 -8.521 0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.972 -8.330 0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.833 -8.561 -1.130 1.00 0.00 H new ATOM 352 N LYS A 38 -7.991 -6.015 0.549 1.00 0.00 N ATOM 353 CA LYS A 38 -8.158 -4.552 0.557 1.00 0.00 C ATOM 354 C LYS A 38 -7.558 -3.932 1.830 1.00 0.00 C ATOM 355 O LYS A 38 -7.872 -2.818 2.241 1.00 0.00 O ATOM 356 CB LYS A 38 -9.655 -4.272 0.463 1.00 0.00 C ATOM 357 CG LYS A 38 -9.890 -2.807 0.145 1.00 0.00 C ATOM 358 CD LYS A 38 -11.363 -2.516 0.325 1.00 0.00 C ATOM 359 CE LYS A 38 -11.489 -1.004 0.327 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.867 -0.579 0.201 1.00 0.00 N ATOM 0 H LYS A 38 -8.110 -6.458 1.460 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.630 -4.102 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.102 -4.897 -0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.142 -4.531 1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.294 -2.175 0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.580 -2.585 -0.876 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.950 -2.956 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.734 -2.940 1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.069 -0.606 1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.904 -0.589 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.935 0.169 -0.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.455 -1.388 -0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.202 -0.212 1.114 1.00 0.00 H new ATOM 365 N VAL A 39 -6.691 -4.703 2.477 1.00 0.00 N ATOM 366 CA VAL A 39 -6.009 -4.262 3.703 1.00 0.00 C ATOM 367 C VAL A 39 -4.503 -4.230 3.437 1.00 0.00 C ATOM 368 O VAL A 39 -3.748 -5.128 3.815 1.00 0.00 O ATOM 369 CB VAL A 39 -6.378 -5.199 4.867 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.532 -4.942 6.121 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.842 -4.999 5.266 1.00 0.00 C ATOM 0 H VAL A 39 -6.438 -5.644 2.176 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.327 -3.259 3.987 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.193 -6.211 4.508 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.834 -5.630 6.911 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.479 -5.097 5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.682 -3.916 6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.089 -5.668 6.090 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.996 -3.966 5.578 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.485 -5.220 4.414 1.00 0.00 H new ATOM 373 N VAL A 40 -4.099 -3.158 2.777 1.00 0.00 N ATOM 374 CA VAL A 40 -2.680 -2.958 2.484 1.00 0.00 C ATOM 375 C VAL A 40 -2.138 -1.899 3.466 1.00 0.00 C ATOM 376 O VAL A 40 -2.796 -1.495 4.416 1.00 0.00 O ATOM 377 CB VAL A 40 -2.493 -2.613 0.994 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.054 -2.616 0.536 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.903 -3.731 0.070 1.00 0.00 C ATOM 0 H VAL A 40 -4.717 -2.421 2.437 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.096 -3.866 2.637 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.038 -1.670 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.009 -2.364 -0.523 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.488 -1.881 1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.625 -3.606 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.747 -3.424 -0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.302 -4.616 0.281 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.957 -3.963 0.224 1.00 0.00 H new ATOM 381 N GLU A 41 -0.928 -1.452 3.200 1.00 0.00 N ATOM 382 CA GLU A 41 -0.187 -0.461 3.981 1.00 0.00 C ATOM 383 C GLU A 41 0.392 0.627 3.134 1.00 0.00 C ATOM 384 O GLU A 41 0.082 1.752 3.495 1.00 0.00 O ATOM 385 CB GLU A 41 1.009 -1.030 4.687 1.00 0.00 C ATOM 386 CG GLU A 41 0.542 -1.829 5.866 1.00 0.00 C ATOM 387 CD GLU A 41 -0.170 -1.114 6.962 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.400 -0.936 6.839 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.602 -0.830 7.892 1.00 0.00 O ATOM 0 H GLU A 41 -0.400 -1.783 2.392 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.939 -0.096 4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.583 -1.660 4.008 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.671 -0.228 5.014 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.118 -2.614 5.496 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.412 -2.322 6.300 1.00 0.00 H new ATOM 391 N LEU A 42 1.102 0.256 2.050 1.00 0.00 N ATOM 392 CA LEU A 42 1.499 1.209 0.997 1.00 0.00 C ATOM 393 C LEU A 42 1.106 2.656 1.246 1.00 0.00 C ATOM 394 O LEU A 42 0.118 3.172 0.851 1.00 0.00 O ATOM 395 CB LEU A 42 0.936 0.742 -0.329 1.00 0.00 C ATOM 396 CG LEU A 42 -0.529 0.529 -0.578 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.316 0.427 0.677 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.958 1.826 -1.084 1.00 0.00 C ATOM 0 H LEU A 42 1.413 -0.701 1.882 1.00 0.00 H new ATOM 0 HA LEU A 42 2.589 1.212 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.273 1.461 -1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.426 -0.205 -0.554 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.669 -0.361 -1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.368 0.274 0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.953 -0.414 1.267 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.206 1.347 1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.025 1.796 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.765 2.592 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.406 2.063 -1.993 1.00 0.00 H new ATOM 400 N GLY A 43 1.833 3.251 2.132 1.00 0.00 N ATOM 401 CA GLY A 43 1.508 4.449 2.889 1.00 0.00 C ATOM 402 C GLY A 43 2.574 5.485 2.781 1.00 0.00 C ATOM 403 O GLY A 43 2.402 6.586 3.283 1.00 0.00 O ATOM 0 H GLY A 43 2.755 2.891 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.565 4.860 2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.362 4.187 3.937 1.00 0.00 H new ATOM 405 N CYS A 44 3.718 4.907 2.452 1.00 0.00 N ATOM 406 CA CYS A 44 5.053 5.425 2.670 1.00 0.00 C ATOM 407 C CYS A 44 5.156 5.932 4.084 1.00 0.00 C ATOM 408 O CYS A 44 4.227 5.930 4.885 1.00 0.00 O ATOM 409 CB CYS A 44 5.309 6.420 1.592 1.00 0.00 C ATOM 410 SG CYS A 44 6.503 7.774 1.549 1.00 0.00 S ATOM 0 H CYS A 44 3.735 3.997 1.992 1.00 0.00 H new ATOM 0 HA CYS A 44 5.841 4.676 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.535 5.822 0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.344 6.895 1.417 1.00 0.00 H new ATOM 412 N ALA A 45 6.394 6.178 4.412 1.00 0.00 N ATOM 413 CA ALA A 45 6.700 6.535 5.794 1.00 0.00 C ATOM 414 C ALA A 45 8.084 7.152 5.865 1.00 0.00 C ATOM 415 O ALA A 45 8.793 6.840 6.814 1.00 0.00 O ATOM 416 CB ALA A 45 6.594 5.279 6.680 1.00 0.00 C ATOM 0 H ALA A 45 7.191 6.144 3.777 1.00 0.00 H new ATOM 0 HA ALA A 45 5.985 7.272 6.160 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.822 5.542 7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.582 4.878 6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.303 4.527 6.332 1.00 0.00 H new ATOM 418 N ALA A 46 8.455 7.916 4.824 1.00 0.00 N ATOM 419 CA ALA A 46 9.746 8.637 4.702 1.00 0.00 C ATOM 420 C ALA A 46 10.290 8.437 3.285 1.00 0.00 C ATOM 421 O ALA A 46 9.897 9.144 2.364 1.00 0.00 O ATOM 422 CB ALA A 46 10.853 8.266 5.722 1.00 0.00 C ATOM 0 H ALA A 46 7.850 8.057 4.015 1.00 0.00 H new ATOM 0 HA ALA A 46 9.504 9.676 4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.744 8.863 5.525 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.498 8.466 6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.096 7.208 5.626 1.00 0.00 H new ATOM 424 N THR A 47 11.150 7.438 3.127 1.00 0.00 N ATOM 425 CA THR A 47 11.790 7.129 1.839 1.00 0.00 C ATOM 426 C THR A 47 11.735 5.627 1.590 1.00 0.00 C ATOM 427 O THR A 47 12.755 5.014 1.319 1.00 0.00 O ATOM 428 CB THR A 47 13.239 7.664 1.820 1.00 0.00 C ATOM 429 OG1 THR A 47 13.189 9.086 1.856 1.00 0.00 O ATOM 430 CG2 THR A 47 14.070 7.293 0.583 1.00 0.00 C ATOM 0 H THR A 47 11.428 6.814 3.885 1.00 0.00 H new ATOM 0 HA THR A 47 11.251 7.625 1.031 1.00 0.00 H new ATOM 0 HB THR A 47 13.723 7.203 2.681 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.101 9.446 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.069 7.720 0.674 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.144 6.208 0.507 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.587 7.688 -0.311 1.00 0.00 H new ATOM 433 N CYS A 48 10.582 5.003 1.814 1.00 0.00 N ATOM 434 CA CYS A 48 10.439 3.549 1.559 1.00 0.00 C ATOM 435 C CYS A 48 11.677 2.818 2.111 1.00 0.00 C ATOM 436 O CYS A 48 12.645 2.561 1.393 1.00 0.00 O ATOM 437 CB CYS A 48 10.302 3.203 0.064 1.00 0.00 C ATOM 438 SG CYS A 48 9.743 1.473 -0.248 1.00 0.00 S ATOM 0 H CYS A 48 9.740 5.460 2.165 1.00 0.00 H new ATOM 0 HA CYS A 48 9.522 3.231 2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.594 3.893 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.263 3.359 -0.426 1.00 0.00 H new ATOM 440 N PRO A 49 11.678 2.592 3.421 1.00 0.00 N ATOM 441 CA PRO A 49 12.813 1.938 4.082 1.00 0.00 C ATOM 442 C PRO A 49 12.953 0.473 3.657 1.00 0.00 C ATOM 443 O PRO A 49 13.738 -0.257 4.261 1.00 0.00 O ATOM 444 CB PRO A 49 12.497 2.100 5.565 1.00 0.00 C ATOM 445 CG PRO A 49 10.968 2.132 5.636 1.00 0.00 C ATOM 446 CD PRO A 49 10.536 2.795 4.334 1.00 0.00 C ATOM 0 HA PRO A 49 13.776 2.376 3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.903 1.274 6.149 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.931 3.017 5.964 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.554 1.128 5.726 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.623 2.697 6.502 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.627 2.341 3.940 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.326 3.855 4.478 1.00 0.00 H new ATOM 447 N SER A 50 12.077 0.044 2.741 1.00 0.00 N ATOM 448 CA SER A 50 12.032 -1.322 2.191 1.00 0.00 C ATOM 449 C SER A 50 11.242 -2.217 3.128 1.00 0.00 C ATOM 450 O SER A 50 10.295 -2.849 2.669 1.00 0.00 O ATOM 451 CB SER A 50 13.405 -1.974 1.995 1.00 0.00 C ATOM 452 OG SER A 50 14.129 -1.237 1.017 1.00 0.00 O ATOM 0 H SER A 50 11.358 0.652 2.349 1.00 0.00 H new ATOM 0 HA SER A 50 11.570 -1.222 1.209 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.953 -1.990 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.289 -3.010 1.677 1.00 0.00 H new ATOM 0 HG SER A 50 15.010 -1.645 0.886 1.00 0.00 H new ATOM 455 N LYS A 51 11.535 -2.103 4.430 1.00 0.00 N ATOM 456 CA LYS A 51 10.895 -2.904 5.485 1.00 0.00 C ATOM 457 C LYS A 51 11.373 -4.353 5.377 1.00 0.00 C ATOM 458 O LYS A 51 12.570 -4.615 5.293 1.00 0.00 O ATOM 459 CB LYS A 51 9.373 -2.816 5.363 1.00 0.00 C ATOM 460 CG LYS A 51 8.916 -1.379 5.402 1.00 0.00 C ATOM 461 CD LYS A 51 7.442 -1.504 5.148 1.00 0.00 C ATOM 462 CE LYS A 51 6.698 -1.817 6.451 1.00 0.00 C ATOM 463 NZ LYS A 51 5.241 -1.697 6.222 1.00 0.00 N ATOM 0 H LYS A 51 12.230 -1.446 4.785 1.00 0.00 H new ATOM 0 HA LYS A 51 11.174 -2.514 6.464 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.051 -3.280 4.431 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.906 -3.373 6.175 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.124 -0.912 6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.410 -0.775 4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.061 -0.578 4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.258 -2.293 4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.943 -2.823 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.012 -1.130 7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.733 -2.313 6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.947 -0.710 6.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.018 -1.984 5.247 1.00 0.00 H new ATOM 468 N LYS A 52 10.428 -5.267 5.494 1.00 0.00 N ATOM 469 CA LYS A 52 10.687 -6.691 5.444 1.00 0.00 C ATOM 470 C LYS A 52 9.901 -7.350 4.307 1.00 0.00 C ATOM 471 O LYS A 52 9.117 -6.685 3.632 1.00 0.00 O ATOM 472 CB LYS A 52 10.278 -7.199 6.824 1.00 0.00 C ATOM 473 CG LYS A 52 11.353 -6.841 7.836 1.00 0.00 C ATOM 474 CD LYS A 52 11.032 -7.554 9.137 1.00 0.00 C ATOM 475 CE LYS A 52 11.962 -7.028 10.219 1.00 0.00 C ATOM 476 NZ LYS A 52 11.703 -7.741 11.472 1.00 0.00 N ATOM 0 H LYS A 52 9.444 -5.036 5.629 1.00 0.00 H new ATOM 0 HA LYS A 52 11.729 -6.930 5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.326 -6.758 7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.134 -8.279 6.797 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.335 -7.141 7.470 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.386 -5.763 7.991 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.992 -7.383 9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.158 -8.630 9.020 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.001 -7.164 9.919 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.808 -5.958 10.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.338 -7.382 12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.715 -7.590 11.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.871 -8.758 11.334 1.00 0.00 H new ATOM 481 N PRO A 53 10.123 -8.656 4.133 1.00 0.00 N ATOM 482 CA PRO A 53 9.437 -9.440 3.109 1.00 0.00 C ATOM 483 C PRO A 53 7.980 -9.626 3.517 1.00 0.00 C ATOM 484 O PRO A 53 7.134 -8.877 3.031 1.00 0.00 O ATOM 485 CB PRO A 53 10.254 -10.732 3.037 1.00 0.00 C ATOM 486 CG PRO A 53 10.816 -10.930 4.445 1.00 0.00 C ATOM 487 CD PRO A 53 11.089 -9.503 4.873 1.00 0.00 C ATOM 0 HA PRO A 53 9.386 -8.980 2.122 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.631 -11.576 2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.054 -10.651 2.301 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.103 -11.425 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.722 -11.536 4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.962 -9.389 5.949 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.115 -9.217 4.641 1.00 0.00 H new ATOM 488 N TYR A 54 7.759 -10.513 4.501 1.00 0.00 N ATOM 489 CA TYR A 54 6.435 -10.908 5.012 1.00 0.00 C ATOM 490 C TYR A 54 5.421 -10.920 3.865 1.00 0.00 C ATOM 491 O TYR A 54 5.848 -10.966 2.725 1.00 0.00 O ATOM 492 CB TYR A 54 6.052 -9.922 6.123 1.00 0.00 C ATOM 493 CG TYR A 54 4.673 -10.232 6.710 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.500 -11.377 7.472 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.580 -9.447 6.355 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.235 -11.738 7.900 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.307 -9.822 6.767 1.00 0.00 C ATOM 498 CZ TYR A 54 2.152 -10.961 7.533 1.00 0.00 C ATOM 499 OH TYR A 54 0.931 -11.272 7.987 1.00 0.00 O ATOM 0 H TYR A 54 8.523 -10.991 4.979 1.00 0.00 H new ATOM 0 HA TYR A 54 6.450 -11.916 5.427 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.800 -9.959 6.915 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.058 -8.907 5.726 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.353 -11.987 7.731 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.720 -8.554 5.764 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.095 -12.616 8.513 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.448 -9.229 6.491 1.00 0.00 H new ATOM 0 HH TYR A 54 0.770 -10.810 8.836 1.00 0.00 H new ATOM 506 N GLU A 55 4.134 -10.915 4.178 1.00 0.00 N ATOM 507 CA GLU A 55 3.023 -10.826 3.228 1.00 0.00 C ATOM 508 C GLU A 55 3.473 -10.246 1.874 1.00 0.00 C ATOM 509 O GLU A 55 4.103 -10.917 1.069 1.00 0.00 O ATOM 510 CB GLU A 55 1.908 -9.959 3.827 1.00 0.00 C ATOM 511 CG GLU A 55 0.552 -10.464 3.402 1.00 0.00 C ATOM 512 CD GLU A 55 0.502 -10.374 1.889 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.133 -9.266 1.455 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.861 -11.361 1.215 1.00 0.00 O ATOM 0 H GLU A 55 3.816 -10.976 5.145 1.00 0.00 H new ATOM 0 HA GLU A 55 2.652 -11.834 3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.980 -9.966 4.915 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.033 -8.925 3.506 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.402 -11.492 3.733 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.241 -9.866 3.851 1.00 0.00 H new ATOM 516 N GLU A 56 3.105 -9.005 1.621 1.00 0.00 N ATOM 517 CA GLU A 56 3.454 -8.341 0.371 1.00 0.00 C ATOM 518 C GLU A 56 4.159 -7.054 0.714 1.00 0.00 C ATOM 519 O GLU A 56 3.863 -6.455 1.746 1.00 0.00 O ATOM 520 CB GLU A 56 2.196 -8.050 -0.438 1.00 0.00 C ATOM 521 CG GLU A 56 1.615 -9.344 -1.010 1.00 0.00 C ATOM 522 CD GLU A 56 2.518 -9.950 -2.068 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.430 -10.717 -1.695 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.284 -9.573 -3.232 1.00 0.00 O ATOM 0 H GLU A 56 2.562 -8.430 2.265 1.00 0.00 H new ATOM 0 HA GLU A 56 4.101 -8.980 -0.230 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.455 -7.560 0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.430 -7.360 -1.249 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.467 -10.063 -0.204 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.635 -9.142 -1.442 1.00 0.00 H new ATOM 526 N VAL A 57 5.012 -6.643 -0.204 1.00 0.00 N ATOM 527 CA VAL A 57 5.828 -5.421 -0.053 1.00 0.00 C ATOM 528 C VAL A 57 6.275 -5.009 -1.457 1.00 0.00 C ATOM 529 O VAL A 57 5.961 -5.666 -2.449 1.00 0.00 O ATOM 530 CB VAL A 57 7.061 -5.694 0.845 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.096 -4.572 0.974 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.665 -5.898 2.289 1.00 0.00 C ATOM 0 H VAL A 57 5.170 -7.137 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 57 5.250 -4.629 0.422 1.00 0.00 H new ATOM 0 HB VAL A 57 7.487 -6.556 0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.904 -4.896 1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.500 -4.335 -0.010 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.621 -3.685 1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.556 -6.087 2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.163 -5.004 2.658 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.990 -6.751 2.364 1.00 0.00 H new ATOM 534 N THR A 58 6.955 -3.875 -1.506 1.00 0.00 N ATOM 535 CA THR A 58 7.589 -3.339 -2.720 1.00 0.00 C ATOM 536 C THR A 58 8.224 -1.986 -2.377 1.00 0.00 C ATOM 537 O THR A 58 8.341 -1.669 -1.198 1.00 0.00 O ATOM 538 CB THR A 58 6.504 -3.230 -3.790 1.00 0.00 C ATOM 539 OG1 THR A 58 6.970 -2.671 -5.007 1.00 0.00 O ATOM 540 CG2 THR A 58 5.463 -2.301 -3.277 1.00 0.00 C ATOM 0 H THR A 58 7.090 -3.281 -0.688 1.00 0.00 H new ATOM 0 HA THR A 58 8.383 -3.982 -3.101 1.00 0.00 H new ATOM 0 HB THR A 58 6.144 -4.239 -3.989 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.456 -1.863 -5.214 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.670 -2.199 -4.017 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.046 -2.697 -2.351 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.909 -1.325 -3.086 1.00 0.00 H new ATOM 543 N CYS A 59 8.332 -1.136 -3.394 1.00 0.00 N ATOM 544 CA CYS A 59 8.940 0.193 -3.333 1.00 0.00 C ATOM 545 C CYS A 59 8.945 0.781 -4.743 1.00 0.00 C ATOM 546 O CYS A 59 9.661 0.326 -5.633 1.00 0.00 O ATOM 547 CB CYS A 59 10.387 0.085 -2.831 1.00 0.00 C ATOM 548 SG CYS A 59 10.665 -0.175 -1.038 1.00 0.00 S ATOM 0 H CYS A 59 7.983 -1.363 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 59 8.374 0.828 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.864 -0.737 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.909 0.997 -3.120 1.00 0.00 H new ATOM 550 N CYS A 60 8.075 1.757 -4.927 1.00 0.00 N ATOM 551 CA CYS A 60 8.012 2.472 -6.205 1.00 0.00 C ATOM 552 C CYS A 60 8.412 3.905 -5.986 1.00 0.00 C ATOM 553 O CYS A 60 8.965 4.189 -4.920 1.00 0.00 O ATOM 554 CB CYS A 60 6.598 2.380 -6.711 1.00 0.00 C ATOM 555 SG CYS A 60 6.459 0.662 -7.335 1.00 0.00 S ATOM 0 H CYS A 60 7.408 2.075 -4.224 1.00 0.00 H new ATOM 0 HA CYS A 60 8.691 2.037 -6.938 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.877 2.576 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.409 3.108 -7.500 1.00 0.00 H new ATOM 557 N SER A 61 7.962 4.758 -6.919 1.00 0.00 N ATOM 558 CA SER A 61 8.302 6.182 -6.952 1.00 0.00 C ATOM 559 C SER A 61 8.338 6.802 -8.337 1.00 0.00 C ATOM 560 O SER A 61 9.235 7.544 -8.740 1.00 0.00 O ATOM 561 CB SER A 61 9.714 6.304 -6.497 1.00 0.00 C ATOM 562 OG SER A 61 10.793 5.730 -7.195 1.00 0.00 O ATOM 0 H SER A 61 7.345 4.471 -7.679 1.00 0.00 H new ATOM 0 HA SER A 61 7.540 6.678 -6.351 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.925 7.371 -6.423 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.750 5.901 -5.485 1.00 0.00 H new ATOM 0 HG SER A 61 10.885 6.164 -8.069 1.00 0.00 H new ATOM 565 N THR A 62 7.307 6.470 -9.076 1.00 0.00 N ATOM 566 CA THR A 62 7.215 6.950 -10.463 1.00 0.00 C ATOM 567 C THR A 62 5.837 7.538 -10.685 1.00 0.00 C ATOM 568 O THR A 62 5.305 7.349 -11.765 1.00 0.00 O ATOM 569 CB THR A 62 7.520 5.814 -11.467 1.00 0.00 C ATOM 570 OG1 THR A 62 8.890 5.472 -11.328 1.00 0.00 O ATOM 571 CG2 THR A 62 7.349 6.111 -12.967 1.00 0.00 C ATOM 0 H THR A 62 6.531 5.886 -8.765 1.00 0.00 H new ATOM 0 HA THR A 62 7.963 7.724 -10.633 1.00 0.00 H new ATOM 0 HB THR A 62 6.787 5.048 -11.213 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.112 4.751 -11.953 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.599 5.221 -13.545 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.316 6.395 -13.166 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.011 6.928 -13.254 1.00 0.00 H new ATOM 574 N ASP A 63 5.250 8.153 -9.659 1.00 0.00 N ATOM 575 CA ASP A 63 3.890 8.728 -9.713 1.00 0.00 C ATOM 576 C ASP A 63 2.968 7.867 -8.869 1.00 0.00 C ATOM 577 O ASP A 63 1.902 8.323 -8.540 1.00 0.00 O ATOM 578 CB ASP A 63 3.260 8.755 -11.111 1.00 0.00 C ATOM 579 CG ASP A 63 2.081 9.624 -11.331 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.002 9.097 -11.002 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.342 10.737 -11.821 1.00 0.00 O ATOM 0 H ASP A 63 5.703 8.272 -8.753 1.00 0.00 H new ATOM 0 HA ASP A 63 3.997 9.755 -9.364 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.032 9.057 -11.818 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.974 7.735 -11.367 1.00 0.00 H new ATOM 583 N LYS A 64 3.233 6.581 -8.741 1.00 0.00 N ATOM 584 CA LYS A 64 2.378 5.678 -7.958 1.00 0.00 C ATOM 585 C LYS A 64 2.871 4.268 -8.178 1.00 0.00 C ATOM 586 O LYS A 64 3.767 4.083 -9.000 1.00 0.00 O ATOM 587 CB LYS A 64 0.956 5.723 -8.478 1.00 0.00 C ATOM 588 CG LYS A 64 -0.007 5.093 -7.523 1.00 0.00 C ATOM 589 CD LYS A 64 -1.223 5.282 -8.382 1.00 0.00 C ATOM 590 CE LYS A 64 -2.172 4.458 -7.635 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.619 4.296 -7.865 1.00 0.00 N ATOM 0 H LYS A 64 4.039 6.125 -9.169 1.00 0.00 H new ATOM 0 HA LYS A 64 2.409 5.975 -6.910 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.667 6.759 -8.655 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.904 5.209 -9.438 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.215 4.048 -7.309 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.068 5.609 -6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.533 6.325 -8.447 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.074 4.930 -9.403 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.764 3.448 -7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.086 4.794 -6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.011 3.639 -7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.090 5.219 -7.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.778 3.915 -8.820 1.00 0.00 H new ATOM 596 N CYS A 65 2.369 3.381 -7.314 1.00 0.00 N ATOM 597 CA CYS A 65 2.602 1.937 -7.391 1.00 0.00 C ATOM 598 C CYS A 65 2.266 1.269 -6.072 1.00 0.00 C ATOM 599 O CYS A 65 3.078 0.644 -5.392 1.00 0.00 O ATOM 600 CB CYS A 65 4.055 1.739 -7.631 1.00 0.00 C ATOM 601 SG CYS A 65 4.603 0.053 -7.895 1.00 0.00 S ATOM 0 H CYS A 65 1.779 3.652 -6.527 1.00 0.00 H new ATOM 0 HA CYS A 65 1.983 1.510 -8.180 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.340 2.330 -8.501 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.599 2.144 -6.778 1.00 0.00 H new ATOM 603 N ASN A 66 1.082 1.635 -5.647 1.00 0.00 N ATOM 604 CA ASN A 66 0.513 1.071 -4.441 1.00 0.00 C ATOM 605 C ASN A 66 -1.006 1.079 -4.497 1.00 0.00 C ATOM 606 O ASN A 66 -1.644 1.533 -3.575 1.00 0.00 O ATOM 607 CB ASN A 66 1.167 1.866 -3.332 1.00 0.00 C ATOM 608 CG ASN A 66 0.752 3.313 -3.351 1.00 0.00 C ATOM 609 OD1 ASN A 66 -0.062 3.911 -2.671 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.307 3.896 -4.343 1.00 0.00 N ATOM 0 H ASN A 66 0.491 2.321 -6.116 1.00 0.00 H new ATOM 0 HA ASN A 66 0.714 0.011 -4.283 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.905 1.427 -2.369 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.251 1.799 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.068 4.862 -4.565 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.989 3.395 -4.913 1.00 0.00 H new ATOM 614 N PRO A 67 -1.563 0.620 -5.618 1.00 0.00 N ATOM 615 CA PRO A 67 -2.982 0.531 -5.862 1.00 0.00 C ATOM 616 C PRO A 67 -3.685 -0.428 -4.950 1.00 0.00 C ATOM 617 O PRO A 67 -3.229 -0.642 -3.823 1.00 0.00 O ATOM 618 CB PRO A 67 -3.200 0.524 -7.359 1.00 0.00 C ATOM 619 CG PRO A 67 -2.017 -0.334 -7.753 1.00 0.00 C ATOM 620 CD PRO A 67 -0.905 0.035 -6.785 1.00 0.00 C ATOM 0 HA PRO A 67 -3.541 1.411 -5.542 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.156 0.085 -7.646 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.164 1.522 -7.797 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.261 -1.394 -7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.719 -0.142 -8.784 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.324 -0.844 -6.505 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.212 0.744 -7.239 1.00 0.00 H new ATOM 621 N HIS A 68 -4.812 -0.900 -5.465 1.00 0.00 N ATOM 622 CA HIS A 68 -5.606 -1.895 -4.751 1.00 0.00 C ATOM 623 C HIS A 68 -6.960 -2.056 -5.434 1.00 0.00 C ATOM 624 O HIS A 68 -7.715 -1.084 -5.533 1.00 0.00 O ATOM 625 CB HIS A 68 -5.824 -1.578 -3.279 1.00 0.00 C ATOM 626 CG HIS A 68 -6.031 0.045 -3.100 1.00 0.00 C ATOM 627 ND1 HIS A 68 -5.476 1.076 -3.407 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.873 0.710 -2.695 1.00 0.00 C ATOM 629 CE1 HIS A 68 -6.159 2.264 -2.971 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.294 2.022 -2.464 1.00 0.00 N ATOM 0 H HIS A 68 -5.196 -0.614 -6.366 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.031 -2.821 -4.787 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.698 -2.112 -2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.970 -1.915 -2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.661 0.056 -2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -5.747 3.258 -3.066 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.097 2.524 -2.085 1.00 0.00 H new ATOM 633 N PRO A 69 -7.203 -3.266 -5.910 1.00 0.00 N ATOM 634 CA PRO A 69 -8.462 -3.600 -6.591 1.00 0.00 C ATOM 635 C PRO A 69 -9.595 -3.684 -5.563 1.00 0.00 C ATOM 636 O PRO A 69 -9.411 -3.276 -4.430 1.00 0.00 O ATOM 637 CB PRO A 69 -8.147 -4.934 -7.261 1.00 0.00 C ATOM 638 CG PRO A 69 -7.108 -5.599 -6.355 1.00 0.00 C ATOM 639 CD PRO A 69 -6.301 -4.436 -5.796 1.00 0.00 C ATOM 0 HA PRO A 69 -8.801 -2.864 -7.320 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.042 -5.550 -7.353 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.756 -4.787 -8.268 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.583 -6.173 -5.559 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.477 -6.290 -6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.013 -4.615 -4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.381 -4.284 -6.361 1.00 0.00 H new ATOM 640 N LYS A 70 -10.723 -4.268 -5.987 1.00 0.00 N ATOM 641 CA LYS A 70 -11.893 -4.494 -5.128 1.00 0.00 C ATOM 642 C LYS A 70 -12.314 -3.156 -4.516 1.00 0.00 C ATOM 643 O LYS A 70 -12.942 -2.340 -5.195 1.00 0.00 O ATOM 644 CB LYS A 70 -11.564 -5.542 -4.057 1.00 0.00 C ATOM 645 CG LYS A 70 -12.836 -5.881 -3.296 1.00 0.00 C ATOM 646 CD LYS A 70 -12.477 -6.748 -2.113 1.00 0.00 C ATOM 647 CE LYS A 70 -13.776 -7.102 -1.429 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.388 -7.851 -0.252 1.00 0.00 N ATOM 0 H LYS A 70 -10.851 -4.600 -6.943 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.727 -4.885 -5.710 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.151 -6.438 -4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.806 -5.158 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.329 -4.969 -2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.538 -6.402 -3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.952 -7.647 -2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.812 -6.218 -1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.337 -6.207 -1.160 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.416 -7.696 -2.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.142 -8.524 -0.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.509 -8.372 -0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -13.234 -7.196 0.541 1.00 0.00 H new ATOM 653 N GLN A 71 -11.857 -2.912 -3.300 1.00 0.00 N ATOM 654 CA GLN A 71 -12.153 -1.645 -2.648 1.00 0.00 C ATOM 655 C GLN A 71 -13.635 -1.583 -2.332 1.00 0.00 C ATOM 656 O GLN A 71 -14.283 -2.614 -2.149 1.00 0.00 O ATOM 657 CB GLN A 71 -11.723 -0.419 -3.462 1.00 0.00 C ATOM 658 CG GLN A 71 -10.231 -0.455 -3.698 1.00 0.00 C ATOM 659 CD GLN A 71 -9.642 -0.285 -2.340 1.00 0.00 C ATOM 660 OE1 GLN A 71 -9.861 0.358 -1.420 1.00 0.00 O ATOM 661 NE2 GLN A 71 -8.430 -0.942 -2.291 1.00 0.00 N ATOM 0 H GLN A 71 -11.290 -3.559 -2.752 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.566 -1.609 -1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.250 -0.402 -4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.994 0.494 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.922 -1.397 -4.151 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.915 0.341 -4.372 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -8.143 -1.541 -3.065 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.821 -0.829 -1.481 1.00 0.00 H new ATOM 665 N ARG A 72 -14.075 -0.363 -2.068 1.00 0.00 N ATOM 666 CA ARG A 72 -15.461 -0.104 -1.700 1.00 0.00 C ATOM 667 C ARG A 72 -15.851 1.253 -2.252 1.00 0.00 C ATOM 668 O ARG A 72 -15.253 2.272 -1.891 1.00 0.00 O ATOM 669 CB ARG A 72 -15.723 -0.145 -0.193 1.00 0.00 C ATOM 670 CG ARG A 72 -15.519 -1.557 0.368 1.00 0.00 C ATOM 671 CD ARG A 72 -15.392 -1.546 1.889 1.00 0.00 C ATOM 672 NE ARG A 72 -14.254 -0.785 2.456 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.084 -0.571 3.755 1.00 0.00 C ATOM 674 NH1 ARG A 72 -14.984 -0.994 4.635 1.00 0.00 N ATOM 675 NH2 ARG A 72 -13.014 0.084 4.179 1.00 0.00 N ATOM 0 H ARG A 72 -13.488 0.471 -2.102 1.00 0.00 H new ATOM 0 HA ARG A 72 -16.066 -0.904 -2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -15.054 0.550 0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.741 0.186 0.011 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -16.358 -2.189 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -14.622 -1.996 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.314 -1.139 2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.316 -2.578 2.232 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.562 -0.404 1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.816 -1.489 4.315 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -14.843 -0.824 5.631 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.324 0.422 3.508 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.880 0.250 5.176 1.00 0.00 H new ATOM 682 N PRO A 73 -16.874 1.227 -3.103 1.00 0.00 N ATOM 683 CA PRO A 73 -17.424 2.442 -3.721 1.00 0.00 C ATOM 684 C PRO A 73 -18.248 3.274 -2.719 1.00 0.00 C ATOM 685 O PRO A 73 -19.321 3.780 -3.034 1.00 0.00 O ATOM 686 CB PRO A 73 -18.243 1.885 -4.886 1.00 0.00 C ATOM 687 CG PRO A 73 -18.733 0.519 -4.402 1.00 0.00 C ATOM 688 CD PRO A 73 -17.597 0.007 -3.527 1.00 0.00 C ATOM 0 HA PRO A 73 -16.667 3.150 -4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.078 2.541 -5.131 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.636 1.791 -5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.662 0.605 -3.839 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.928 -0.154 -5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.977 -0.547 -2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.944 -0.669 -4.080 1.00 0.00 H new ATOM 689 N GLY A 74 -17.716 3.386 -1.498 1.00 0.00 N ATOM 690 CA GLY A 74 -18.394 4.064 -0.375 1.00 0.00 C ATOM 691 C GLY A 74 -17.862 3.607 0.992 1.00 0.00 C ATOM 692 O GLY A 74 -18.286 4.213 1.996 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.048 2.654 1.002 1.00 99.99 O ATOM 0 H GLY A 74 -16.800 3.010 -1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.262 5.142 -0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.465 3.868 -0.429 1.00 0.00 H new