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 38 LYS NZ :NH3+ 159:sc= -11.4! (180deg=-1.36) USER MOD Set 1.2: A 71 GLN : amide:sc= -12.1! C(o=-23!,f=-28!) USER MOD Set 2.1: A 6 THR OG1 : rot 77:sc= -0.585 USER MOD Set 2.2: A 68 HIS : no HD1:sc= -2.06 K(o=-2.6,f=-3.8!) USER MOD Set 3.1: A 52 LYS NZ :NH3+ 163:sc= 0.581 (180deg=0.00547) USER MOD Set 3.2: A 54 TYR OH : rot 30:sc= 0.341 USER MOD Set 4.1: A 24 TYR OH : rot -120:sc= -2.38! USER MOD Set 4.2: A 51 LYS NZ :NH3+ -133:sc= 1.04 (180deg=-1.9!) USER MOD Single : A 4 HIS : no HD1:sc= -7.46! C(o=-7.5!,f=-8.9!) USER MOD Single : A 5 THR OG1 : rot -72:sc= -5.13! 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 12:sc= 0.68 USER MOD Single : A 15 THR OG1 : rot -91:sc= 1.05 USER MOD Single : A 26 LYS NZ :NH3+ -125:sc= -0.361 (180deg=-3.44!) USER MOD Single : A 27 MET CE :methyl -158:sc= -0.554 (180deg=-2.67!) USER MOD Single : A 34 SER OG : rot 25:sc= 0.168 USER MOD Single : A 35 SER OG : rot 180:sc= 0 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 58 THR OG1 : rot 180:sc= 0.643 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -116:sc= -2.41! (180deg=-4.93!) USER MOD Single : A 66 ASN : amide:sc= -26! C(o=-26!,f=-34!) USER MOD Single : A 70 LYS NZ :NH3+ -164:sc= -2.51! (180deg=-2.98!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.631 11.551 -4.614 1.00 0.00 N ATOM 13 CA VAL A 2 4.038 10.316 -5.276 1.00 0.00 C ATOM 14 C VAL A 2 2.806 9.416 -5.514 1.00 0.00 C ATOM 15 O VAL A 2 1.972 9.759 -6.247 1.00 0.00 O ATOM 16 CB VAL A 2 5.061 9.603 -4.430 1.00 0.00 C ATOM 17 CG1 VAL A 2 4.552 9.433 -2.976 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.451 8.380 -5.295 1.00 0.00 C ATOM 0 HA VAL A 2 4.484 10.551 -6.242 1.00 0.00 H new ATOM 0 HB VAL A 2 5.990 10.128 -4.206 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.307 8.916 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.359 10.414 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.631 8.850 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.198 7.786 -4.769 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.567 7.770 -5.481 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.862 8.722 -6.245 1.00 0.00 H new ATOM 20 N CYS A 3 2.693 8.307 -4.770 1.00 0.00 N ATOM 21 CA CYS A 3 1.625 7.353 -4.926 1.00 0.00 C ATOM 22 C CYS A 3 0.358 8.137 -4.597 1.00 0.00 C ATOM 23 O CYS A 3 0.311 8.877 -3.742 1.00 0.00 O ATOM 24 CB CYS A 3 1.768 6.361 -3.840 1.00 0.00 C ATOM 25 SG CYS A 3 1.343 6.748 -2.094 1.00 0.00 S ATOM 0 H CYS A 3 3.358 8.059 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 3 1.618 6.884 -5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.167 5.497 -4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.810 6.040 -3.845 1.00 0.00 H new ATOM 27 N HIS A 4 -0.682 7.588 -5.243 1.00 0.00 N ATOM 28 CA HIS A 4 -1.975 8.289 -5.194 1.00 0.00 C ATOM 29 C HIS A 4 -3.029 7.185 -5.243 1.00 0.00 C ATOM 30 O HIS A 4 -3.744 6.969 -6.221 1.00 0.00 O ATOM 31 CB HIS A 4 -2.204 9.278 -6.342 1.00 0.00 C ATOM 32 CG HIS A 4 -1.115 10.305 -6.726 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.267 10.297 -7.733 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.975 11.452 -6.092 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.412 11.456 -7.707 1.00 0.00 C ATOM 36 NE2 HIS A 4 -0.015 12.160 -6.671 1.00 0.00 N ATOM 0 H HIS A 4 -0.663 6.717 -5.774 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.018 8.901 -4.293 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.419 8.690 -7.234 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.107 9.841 -6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.552 11.766 -5.235 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.174 11.760 -8.409 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.329 13.073 -6.374 1.00 0.00 H new ATOM 39 N THR A 5 -2.951 6.383 -4.206 1.00 0.00 N ATOM 40 CA THR A 5 -3.877 5.239 -4.077 1.00 0.00 C ATOM 41 C THR A 5 -4.280 5.035 -2.619 1.00 0.00 C ATOM 42 O THR A 5 -5.078 5.806 -2.113 1.00 0.00 O ATOM 43 CB THR A 5 -3.269 3.983 -4.688 1.00 0.00 C ATOM 44 OG1 THR A 5 -2.056 3.854 -4.010 1.00 0.00 O ATOM 45 CG2 THR A 5 -2.815 4.077 -6.144 1.00 0.00 C ATOM 0 H THR A 5 -2.278 6.482 -3.446 1.00 0.00 H new ATOM 0 HA THR A 5 -4.787 5.459 -4.635 1.00 0.00 H new ATOM 0 HB THR A 5 -4.025 3.201 -4.623 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.435 4.548 -4.316 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.401 3.119 -6.459 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.667 4.329 -6.775 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.052 4.850 -6.238 1.00 0.00 H new ATOM 48 N THR A 6 -3.603 4.154 -1.887 1.00 0.00 N ATOM 49 CA THR A 6 -3.959 3.957 -0.478 1.00 0.00 C ATOM 50 C THR A 6 -2.848 4.765 0.235 1.00 0.00 C ATOM 51 O THR A 6 -2.423 5.745 -0.314 1.00 0.00 O ATOM 52 CB THR A 6 -3.962 2.461 -0.166 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.411 1.573 -1.169 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.352 1.986 1.217 1.00 0.00 C ATOM 0 H THR A 6 -2.830 3.581 -2.227 1.00 0.00 H new ATOM 0 HA THR A 6 -4.951 4.291 -0.172 1.00 0.00 H new ATOM 0 HB THR A 6 -2.874 2.392 -0.166 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.710 1.461 -1.844 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.298 0.898 1.257 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.670 2.411 1.953 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.370 2.307 1.438 1.00 0.00 H new ATOM 57 N ALA A 7 -2.389 4.306 1.437 1.00 0.00 N ATOM 58 CA ALA A 7 -1.443 5.022 2.316 1.00 0.00 C ATOM 59 C ALA A 7 -2.005 5.370 3.677 1.00 0.00 C ATOM 60 O ALA A 7 -2.250 6.553 3.869 1.00 0.00 O ATOM 61 CB ALA A 7 -0.642 6.212 1.713 1.00 0.00 C ATOM 0 H ALA A 7 -2.679 3.407 1.821 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.687 4.247 2.443 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.009 6.636 2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.038 5.858 0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.335 6.976 1.362 1.00 0.00 H new ATOM 63 N THR A 8 -2.399 4.352 4.467 1.00 0.00 N ATOM 64 CA THR A 8 -3.164 4.602 5.723 1.00 0.00 C ATOM 65 C THR A 8 -4.640 4.703 5.365 1.00 0.00 C ATOM 66 O THR A 8 -5.166 5.825 5.283 1.00 0.00 O ATOM 67 CB THR A 8 -2.730 5.933 6.394 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.366 5.829 6.757 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.558 6.521 7.542 1.00 0.00 C ATOM 0 H THR A 8 -2.210 3.369 4.272 1.00 0.00 H new ATOM 0 HA THR A 8 -2.973 3.786 6.419 1.00 0.00 H new ATOM 0 HB THR A 8 -2.925 6.673 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.076 6.663 7.181 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.101 7.450 7.882 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.571 6.721 7.194 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.592 5.810 8.368 1.00 0.00 H new ATOM 72 N SER A 9 -5.231 3.569 4.940 1.00 0.00 N ATOM 73 CA SER A 9 -6.684 3.442 4.659 1.00 0.00 C ATOM 74 C SER A 9 -7.067 3.654 3.168 1.00 0.00 C ATOM 75 O SER A 9 -6.297 3.259 2.346 1.00 0.00 O ATOM 76 CB SER A 9 -7.445 4.400 5.575 1.00 0.00 C ATOM 77 OG SER A 9 -7.493 4.190 6.954 1.00 0.00 O ATOM 0 H SER A 9 -4.713 2.705 4.779 1.00 0.00 H new ATOM 0 HA SER A 9 -6.968 2.410 4.867 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.025 5.393 5.418 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.475 4.430 5.221 1.00 0.00 H new ATOM 0 HG SER A 9 -8.020 4.901 7.375 1.00 0.00 H new ATOM 80 N PRO A 10 -8.202 4.219 2.697 1.00 0.00 N ATOM 81 CA PRO A 10 -8.430 4.445 1.258 1.00 0.00 C ATOM 82 C PRO A 10 -7.588 5.581 0.672 1.00 0.00 C ATOM 83 O PRO A 10 -7.402 5.646 -0.540 1.00 0.00 O ATOM 84 CB PRO A 10 -9.929 4.754 1.193 1.00 0.00 C ATOM 85 CG PRO A 10 -10.217 5.468 2.504 1.00 0.00 C ATOM 86 CD PRO A 10 -9.446 4.534 3.404 1.00 0.00 C ATOM 0 HA PRO A 10 -8.132 3.585 0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.170 5.382 0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.520 3.843 1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.842 6.491 2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.280 5.513 2.743 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.239 5.003 4.366 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.018 3.629 3.607 1.00 0.00 H new ATOM 87 N ILE A 11 -7.215 6.539 1.528 1.00 0.00 N ATOM 88 CA ILE A 11 -6.373 7.703 1.135 1.00 0.00 C ATOM 89 C ILE A 11 -7.246 8.413 0.086 1.00 0.00 C ATOM 90 O ILE A 11 -8.395 8.233 0.032 1.00 0.00 O ATOM 91 CB ILE A 11 -4.983 7.260 0.643 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.250 6.952 1.907 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.978 8.226 -0.003 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.754 5.658 2.485 1.00 0.00 C ATOM 0 H ILE A 11 -7.481 6.541 2.513 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.118 8.377 1.953 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.233 6.528 -0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.180 6.881 1.710 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.389 7.760 2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.070 7.684 -0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.416 8.660 -0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.734 9.021 0.701 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.216 5.437 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.819 5.745 2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.592 4.852 1.769 1.00 0.00 H new ATOM 96 N SER A 12 -6.494 9.162 -0.745 1.00 0.00 N ATOM 97 CA SER A 12 -7.090 9.910 -1.863 1.00 0.00 C ATOM 98 C SER A 12 -5.977 10.508 -2.697 1.00 0.00 C ATOM 99 O SER A 12 -6.132 11.680 -3.079 1.00 0.00 O ATOM 100 CB SER A 12 -7.945 11.032 -1.287 1.00 0.00 C ATOM 101 OG SER A 12 -9.158 10.459 -0.825 1.00 0.00 O ATOM 0 H SER A 12 -5.482 9.263 -0.662 1.00 0.00 H new ATOM 0 HA SER A 12 -7.701 9.253 -2.482 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.422 11.530 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.145 11.788 -2.046 1.00 0.00 H new ATOM 0 HG SER A 12 -9.073 9.483 -0.808 1.00 0.00 H new ATOM 104 N ALA A 13 -4.851 9.832 -2.824 1.00 0.00 N ATOM 105 CA ALA A 13 -3.709 10.329 -3.604 1.00 0.00 C ATOM 106 C ALA A 13 -2.604 10.742 -2.671 1.00 0.00 C ATOM 107 O ALA A 13 -1.497 10.450 -3.077 1.00 0.00 O ATOM 108 CB ALA A 13 -3.899 11.486 -4.604 1.00 0.00 C ATOM 0 H ALA A 13 -4.692 8.921 -2.393 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.501 9.465 -4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.947 11.713 -5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.627 11.196 -5.362 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.258 12.369 -4.075 1.00 0.00 H new ATOM 110 N VAL A 14 -2.949 11.249 -1.487 1.00 0.00 N ATOM 111 CA VAL A 14 -2.046 11.692 -0.395 1.00 0.00 C ATOM 112 C VAL A 14 -0.630 11.673 -0.878 1.00 0.00 C ATOM 113 O VAL A 14 -0.260 12.803 -1.258 1.00 0.00 O ATOM 114 CB VAL A 14 -2.160 10.913 0.926 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.025 11.176 1.933 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.458 11.356 1.588 1.00 0.00 C ATOM 0 H VAL A 14 -3.930 11.374 -1.237 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.372 12.702 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.115 9.853 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.192 10.583 2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.071 10.897 1.486 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.008 12.234 2.194 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.583 10.828 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.424 12.429 1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.298 11.128 0.931 1.00 0.00 H new ATOM 118 N THR A 15 -0.057 10.502 -0.886 1.00 0.00 N ATOM 119 CA THR A 15 1.252 10.147 -1.461 1.00 0.00 C ATOM 120 C THR A 15 2.167 9.876 -0.313 1.00 0.00 C ATOM 121 O THR A 15 3.326 10.268 -0.411 1.00 0.00 O ATOM 122 CB THR A 15 1.880 11.277 -2.286 1.00 0.00 C ATOM 123 OG1 THR A 15 2.225 12.362 -1.415 1.00 0.00 O ATOM 124 CG2 THR A 15 1.055 11.694 -3.501 1.00 0.00 C ATOM 0 H THR A 15 -0.512 9.694 -0.462 1.00 0.00 H new ATOM 0 HA THR A 15 1.109 9.295 -2.126 1.00 0.00 H new ATOM 0 HB THR A 15 2.797 10.898 -2.738 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.476 12.992 -1.364 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.567 12.497 -4.030 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.932 10.840 -4.168 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.076 12.042 -3.173 1.00 0.00 H new ATOM 127 N CYS A 16 1.607 9.402 0.807 1.00 0.00 N ATOM 128 CA CYS A 16 2.356 9.080 2.009 1.00 0.00 C ATOM 129 C CYS A 16 2.936 10.354 2.652 1.00 0.00 C ATOM 130 O CYS A 16 2.382 11.435 2.408 1.00 0.00 O ATOM 131 CB CYS A 16 3.391 8.152 1.420 1.00 0.00 C ATOM 132 SG CYS A 16 5.006 8.895 0.946 1.00 0.00 S ATOM 0 H CYS A 16 0.605 9.232 0.896 1.00 0.00 H new ATOM 0 HA CYS A 16 1.795 8.634 2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.582 7.357 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.961 7.683 0.535 1.00 0.00 H new ATOM 174 N LEU A 22 7.891 8.858 -4.175 1.00 0.00 N ATOM 175 CA LEU A 22 8.037 7.478 -3.669 1.00 0.00 C ATOM 176 C LEU A 22 6.909 7.149 -2.684 1.00 0.00 C ATOM 177 O LEU A 22 6.557 7.991 -1.859 1.00 0.00 O ATOM 178 CB LEU A 22 9.365 7.182 -3.001 1.00 0.00 C ATOM 179 CG LEU A 22 10.567 7.322 -3.958 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.826 8.556 -4.840 1.00 0.00 C ATOM 181 CD2 LEU A 22 11.854 7.035 -3.230 1.00 0.00 C ATOM 0 HA LEU A 22 7.987 6.849 -4.558 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.499 7.858 -2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.345 6.169 -2.598 1.00 0.00 H new ATOM 0 HG LEU A 22 10.227 6.596 -4.697 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.736 8.404 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.984 8.702 -5.517 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.941 9.437 -4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.692 7.138 -3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.972 7.740 -2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.831 6.019 -2.836 1.00 0.00 H new ATOM 183 N CYS A 23 6.586 5.890 -2.640 1.00 0.00 N ATOM 184 CA CYS A 23 5.503 5.394 -1.784 1.00 0.00 C ATOM 185 C CYS A 23 5.578 3.943 -1.401 1.00 0.00 C ATOM 186 O CYS A 23 5.195 3.101 -2.195 1.00 0.00 O ATOM 187 CB CYS A 23 4.126 5.809 -2.271 1.00 0.00 C ATOM 188 SG CYS A 23 2.732 5.679 -1.065 1.00 0.00 S ATOM 0 H CYS A 23 7.052 5.166 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 23 5.676 5.909 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.185 6.843 -2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.878 5.202 -3.142 1.00 0.00 H new ATOM 190 N TYR A 24 6.068 3.679 -0.185 1.00 0.00 N ATOM 191 CA TYR A 24 6.231 2.257 0.208 1.00 0.00 C ATOM 192 C TYR A 24 4.936 1.455 0.089 1.00 0.00 C ATOM 193 O TYR A 24 3.838 1.835 0.573 1.00 0.00 O ATOM 194 CB TYR A 24 6.953 2.205 1.575 1.00 0.00 C ATOM 195 CG TYR A 24 6.113 1.877 2.813 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.776 2.161 2.830 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.548 1.052 3.788 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.803 1.563 3.604 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.603 0.561 4.683 1.00 0.00 C ATOM 200 CZ TYR A 24 4.242 0.747 4.563 1.00 0.00 C ATOM 201 OH TYR A 24 3.358 0.283 5.471 1.00 0.00 O ATOM 0 H TYR A 24 6.345 4.372 0.510 1.00 0.00 H new ATOM 0 HA TYR A 24 6.873 1.734 -0.500 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.750 1.465 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.429 3.172 1.740 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.444 2.942 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.591 0.783 3.870 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.751 1.745 3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.960 -0.005 5.531 1.00 0.00 H new ATOM 0 HH TYR A 24 3.632 0.565 6.368 1.00 0.00 H new ATOM 208 N ARG A 25 4.802 0.564 -0.835 1.00 0.00 N ATOM 209 CA ARG A 25 3.552 -0.209 -0.851 1.00 0.00 C ATOM 210 C ARG A 25 3.667 -1.504 -0.091 1.00 0.00 C ATOM 211 O ARG A 25 4.492 -2.316 -0.456 1.00 0.00 O ATOM 212 CB ARG A 25 2.989 -0.413 -2.229 1.00 0.00 C ATOM 213 CG ARG A 25 1.670 -1.154 -2.205 1.00 0.00 C ATOM 214 CD ARG A 25 1.110 -1.174 -3.600 1.00 0.00 C ATOM 215 NE ARG A 25 1.705 -2.318 -4.260 1.00 0.00 N ATOM 216 CZ ARG A 25 1.214 -3.531 -4.078 1.00 0.00 C ATOM 217 NH1 ARG A 25 0.170 -3.744 -3.275 1.00 0.00 N ATOM 218 NH2 ARG A 25 1.775 -4.532 -4.708 1.00 0.00 N ATOM 0 H ARG A 25 5.483 0.342 -1.561 1.00 0.00 H new ATOM 0 HA ARG A 25 2.826 0.409 -0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.851 0.555 -2.710 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.705 -0.970 -2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.813 -2.171 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.973 -0.666 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.023 -1.257 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.350 -0.252 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 25 2.511 -2.186 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.266 -2.962 -2.787 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.192 -4.689 -3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.572 -4.366 -5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.415 -5.478 -4.585 1.00 0.00 H new ATOM 225 N LYS A 26 3.003 -1.605 1.046 1.00 0.00 N ATOM 226 CA LYS A 26 3.068 -2.881 1.774 1.00 0.00 C ATOM 227 C LYS A 26 1.687 -3.398 2.026 1.00 0.00 C ATOM 228 O LYS A 26 0.849 -2.504 2.207 1.00 0.00 O ATOM 229 CB LYS A 26 3.770 -2.692 3.107 1.00 0.00 C ATOM 230 CG LYS A 26 5.254 -2.889 2.873 1.00 0.00 C ATOM 231 CD LYS A 26 5.887 -1.748 2.091 1.00 0.00 C ATOM 232 CE LYS A 26 7.340 -2.056 1.835 1.00 0.00 C ATOM 233 NZ LYS A 26 7.932 -1.055 0.975 1.00 0.00 N ATOM 0 H LYS A 26 2.440 -0.871 1.475 1.00 0.00 H new ATOM 0 HA LYS A 26 3.625 -3.594 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.574 -1.697 3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.399 -3.408 3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.758 -2.987 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.411 -3.823 2.334 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.363 -1.607 1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.795 -0.816 2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.880 -2.095 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.432 -3.039 1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.361 -1.517 0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.197 -0.391 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.664 -0.535 1.500 1.00 0.00 H new ATOM 238 N MET A 27 1.530 -4.654 2.311 1.00 0.00 N ATOM 239 CA MET A 27 0.256 -5.376 2.552 1.00 0.00 C ATOM 240 C MET A 27 -0.535 -5.584 1.284 1.00 0.00 C ATOM 241 O MET A 27 -0.146 -5.062 0.243 1.00 0.00 O ATOM 242 CB MET A 27 -0.644 -4.623 3.498 1.00 0.00 C ATOM 243 CG MET A 27 0.093 -4.523 4.797 1.00 0.00 C ATOM 244 SD MET A 27 -0.013 -5.990 5.847 1.00 0.00 S ATOM 245 CE MET A 27 -1.772 -5.907 6.087 1.00 0.00 C ATOM 0 H MET A 27 2.334 -5.276 2.395 1.00 0.00 H new ATOM 0 HA MET A 27 0.553 -6.335 2.976 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.876 -3.633 3.107 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.592 -5.144 3.629 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.143 -4.319 4.587 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.293 -3.668 5.352 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.042 -6.452 6.991 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.077 -4.865 6.187 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.278 -6.353 5.230 1.00 0.00 H new ATOM 247 N TRP A 28 -1.616 -6.349 1.444 1.00 0.00 N ATOM 248 CA TRP A 28 -2.491 -6.771 0.329 1.00 0.00 C ATOM 249 C TRP A 28 -3.360 -7.948 0.718 1.00 0.00 C ATOM 250 O TRP A 28 -4.574 -7.941 0.524 1.00 0.00 O ATOM 251 CB TRP A 28 -1.666 -7.122 -0.904 1.00 0.00 C ATOM 252 CG TRP A 28 -2.430 -7.581 -2.121 1.00 0.00 C ATOM 253 CD1 TRP A 28 -3.009 -6.812 -3.017 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.608 -8.908 -2.468 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.555 -7.607 -3.950 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.335 -8.866 -3.637 1.00 0.00 C ATOM 257 CE3 TRP A 28 -2.248 -10.096 -1.877 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.726 -10.071 -4.236 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.587 -11.291 -2.501 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.325 -11.265 -3.680 1.00 0.00 C ATOM 0 H TRP A 28 -1.918 -6.700 2.353 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.142 -5.929 0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.078 -6.247 -1.181 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.960 -7.906 -0.629 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.040 -5.733 -3.004 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.062 -7.285 -4.774 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.709 -10.101 -0.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.337 -10.063 -5.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.279 -12.234 -2.073 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.587 -12.194 -4.165 1.00 0.00 H new ATOM 268 N CYS A 29 -2.714 -8.826 1.458 1.00 0.00 N ATOM 269 CA CYS A 29 -3.376 -10.045 1.880 1.00 0.00 C ATOM 270 C CYS A 29 -3.553 -9.943 3.392 1.00 0.00 C ATOM 271 O CYS A 29 -3.471 -11.012 4.001 1.00 0.00 O ATOM 272 CB CYS A 29 -2.535 -11.267 1.486 1.00 0.00 C ATOM 273 SG CYS A 29 -3.595 -12.725 1.745 1.00 0.00 S ATOM 0 H CYS A 29 -1.750 -8.723 1.775 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.345 -10.167 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.215 -11.199 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.633 -11.330 2.094 1.00 0.00 H new ATOM 275 N ASP A 30 -4.064 -8.868 3.947 1.00 0.00 N ATOM 276 CA ASP A 30 -4.215 -8.697 5.422 1.00 0.00 C ATOM 277 C ASP A 30 -3.179 -9.483 6.251 1.00 0.00 C ATOM 278 O ASP A 30 -2.076 -8.994 6.515 1.00 0.00 O ATOM 279 CB ASP A 30 -5.624 -9.145 5.829 1.00 0.00 C ATOM 280 CG ASP A 30 -6.611 -8.108 5.378 1.00 0.00 C ATOM 281 OD1 ASP A 30 -6.364 -7.020 5.872 1.00 0.00 O ATOM 282 OD2 ASP A 30 -7.481 -8.419 4.538 1.00 0.00 O ATOM 0 H ASP A 30 -4.396 -8.068 3.408 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.047 -7.641 5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.858 -10.110 5.379 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.681 -9.275 6.910 1.00 0.00 H new ATOM 284 N ALA A 31 -3.536 -10.715 6.534 1.00 0.00 N ATOM 285 CA ALA A 31 -2.656 -11.773 7.064 1.00 0.00 C ATOM 286 C ALA A 31 -3.385 -13.114 7.138 1.00 0.00 C ATOM 287 O ALA A 31 -2.845 -14.107 7.621 1.00 0.00 O ATOM 288 CB ALA A 31 -2.179 -11.352 8.453 1.00 0.00 C ATOM 0 H ALA A 31 -4.494 -11.039 6.400 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.805 -11.902 6.395 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.526 -12.123 8.862 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.631 -10.413 8.380 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.040 -11.220 9.109 1.00 0.00 H new ATOM 290 N PHE A 32 -4.638 -13.120 6.687 1.00 0.00 N ATOM 291 CA PHE A 32 -5.472 -14.313 6.736 1.00 0.00 C ATOM 292 C PHE A 32 -5.696 -14.922 5.366 1.00 0.00 C ATOM 293 O PHE A 32 -6.313 -15.984 5.319 1.00 0.00 O ATOM 294 CB PHE A 32 -6.803 -13.987 7.411 1.00 0.00 C ATOM 295 CG PHE A 32 -6.555 -13.797 8.902 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.380 -14.911 9.712 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.493 -12.516 9.433 1.00 0.00 C ATOM 298 CE1 PHE A 32 -6.139 -14.743 11.069 1.00 0.00 C ATOM 299 CE2 PHE A 32 -6.259 -12.350 10.791 1.00 0.00 C ATOM 300 CZ PHE A 32 -6.082 -13.462 11.607 1.00 0.00 C ATOM 0 H PHE A 32 -5.098 -12.305 6.281 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.942 -15.062 7.324 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.235 -13.083 6.981 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.519 -14.792 7.246 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.431 -15.903 9.289 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.626 -11.655 8.794 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.996 -15.604 11.705 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.214 -11.357 11.214 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.899 -13.330 12.663 1.00 0.00 H new ATOM 307 N CYS A 33 -5.318 -14.178 4.311 1.00 0.00 N ATOM 308 CA CYS A 33 -5.497 -14.617 2.912 1.00 0.00 C ATOM 309 C CYS A 33 -6.834 -15.336 2.734 1.00 0.00 C ATOM 310 O CYS A 33 -6.914 -16.420 2.155 1.00 0.00 O ATOM 311 CB CYS A 33 -4.293 -15.463 2.438 1.00 0.00 C ATOM 312 SG CYS A 33 -2.737 -14.531 2.159 1.00 0.00 S ATOM 0 H CYS A 33 -4.882 -13.260 4.401 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.528 -13.736 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.103 -16.240 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.567 -15.966 1.510 1.00 0.00 H new ATOM 314 N SER A 34 -7.833 -14.814 3.446 1.00 0.00 N ATOM 315 CA SER A 34 -9.137 -15.478 3.543 1.00 0.00 C ATOM 316 C SER A 34 -10.016 -15.032 2.388 1.00 0.00 C ATOM 317 O SER A 34 -11.233 -14.990 2.557 1.00 0.00 O ATOM 318 CB SER A 34 -9.830 -15.154 4.873 1.00 0.00 C ATOM 319 OG SER A 34 -9.180 -15.830 5.944 1.00 0.00 O ATOM 0 H SER A 34 -7.767 -13.937 3.963 1.00 0.00 H new ATOM 0 HA SER A 34 -8.978 -16.555 3.498 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.812 -14.078 5.048 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.877 -15.452 4.828 1.00 0.00 H new ATOM 0 HG SER A 34 -8.252 -16.022 5.694 1.00 0.00 H new ATOM 322 N SER A 35 -9.365 -14.714 1.261 1.00 0.00 N ATOM 323 CA SER A 35 -9.967 -14.183 0.021 1.00 0.00 C ATOM 324 C SER A 35 -9.892 -12.665 0.042 1.00 0.00 C ATOM 325 O SER A 35 -9.168 -12.123 0.893 1.00 0.00 O ATOM 326 CB SER A 35 -11.422 -14.623 -0.207 1.00 0.00 C ATOM 327 OG SER A 35 -11.424 -16.044 -0.265 1.00 0.00 O ATOM 0 H SER A 35 -8.354 -14.824 1.181 1.00 0.00 H new ATOM 0 HA SER A 35 -9.392 -14.598 -0.807 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.063 -14.269 0.601 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.812 -14.199 -1.132 1.00 0.00 H new ATOM 0 HG SER A 35 -12.339 -16.364 -0.408 1.00 0.00 H new ATOM 330 N ARG A 36 -10.575 -12.029 -0.905 1.00 0.00 N ATOM 331 CA ARG A 36 -10.644 -10.560 -1.050 1.00 0.00 C ATOM 332 C ARG A 36 -9.217 -9.946 -1.121 1.00 0.00 C ATOM 333 O ARG A 36 -8.259 -10.548 -1.610 1.00 0.00 O ATOM 334 CB ARG A 36 -11.550 -9.963 0.055 1.00 0.00 C ATOM 335 CG ARG A 36 -10.888 -10.031 1.438 1.00 0.00 C ATOM 336 CD ARG A 36 -11.336 -8.985 2.415 1.00 0.00 C ATOM 337 NE ARG A 36 -10.423 -8.988 3.569 1.00 0.00 N ATOM 338 CZ ARG A 36 -10.785 -8.474 4.739 1.00 0.00 C ATOM 339 NH1 ARG A 36 -11.994 -7.950 4.890 1.00 0.00 N ATOM 340 NH2 ARG A 36 -9.956 -8.468 5.759 1.00 0.00 N ATOM 0 H ARG A 36 -11.113 -12.524 -1.616 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.113 -10.296 -1.998 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.781 -8.925 -0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.497 -10.503 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.083 -11.013 1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.809 -9.947 1.311 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.341 -8.004 1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.356 -9.186 2.741 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.492 -9.393 3.468 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.648 -7.941 4.107 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.270 -7.556 5.789 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.020 -8.862 5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.248 -8.070 6.651 1.00 0.00 H new ATOM 347 N GLY A 37 -9.059 -8.810 -0.450 1.00 0.00 N ATOM 348 CA GLY A 37 -7.773 -8.128 -0.308 1.00 0.00 C ATOM 349 C GLY A 37 -7.962 -6.650 -0.609 1.00 0.00 C ATOM 350 O GLY A 37 -7.954 -6.228 -1.761 1.00 0.00 O ATOM 0 H GLY A 37 -9.828 -8.329 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.386 -8.260 0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.040 -8.560 -0.989 1.00 0.00 H new ATOM 352 N LYS A 38 -8.280 -5.933 0.459 1.00 0.00 N ATOM 353 CA LYS A 38 -8.432 -4.472 0.396 1.00 0.00 C ATOM 354 C LYS A 38 -7.890 -3.789 1.666 1.00 0.00 C ATOM 355 O LYS A 38 -8.238 -2.677 2.055 1.00 0.00 O ATOM 356 CB LYS A 38 -9.923 -4.221 0.183 1.00 0.00 C ATOM 357 CG LYS A 38 -10.138 -2.752 -0.071 1.00 0.00 C ATOM 358 CD LYS A 38 -11.606 -2.356 0.009 1.00 0.00 C ATOM 359 CE LYS A 38 -11.654 -0.898 0.420 1.00 0.00 C ATOM 360 NZ LYS A 38 -10.720 -0.105 -0.420 1.00 0.00 N ATOM 0 H LYS A 38 -8.440 -6.332 1.384 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.849 -4.040 -0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.287 -4.807 -0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.488 -4.539 1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.569 -2.173 0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.749 -2.496 -1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.097 -2.501 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.133 -2.977 0.733 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.669 -0.514 0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.385 -0.799 1.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.998 0.897 -0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.752 -0.204 -0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.755 -0.452 -1.400 1.00 0.00 H new ATOM 365 N VAL A 39 -7.018 -4.509 2.362 1.00 0.00 N ATOM 366 CA VAL A 39 -6.388 -3.953 3.565 1.00 0.00 C ATOM 367 C VAL A 39 -4.868 -4.039 3.412 1.00 0.00 C ATOM 368 O VAL A 39 -4.189 -4.950 3.878 1.00 0.00 O ATOM 369 CB VAL A 39 -6.895 -4.648 4.831 1.00 0.00 C ATOM 370 CG1 VAL A 39 -6.151 -4.178 6.091 1.00 0.00 C ATOM 371 CG2 VAL A 39 -8.407 -4.532 5.052 1.00 0.00 C ATOM 0 H VAL A 39 -6.732 -5.459 2.126 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.663 -2.904 3.674 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.679 -5.702 4.658 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.546 -4.699 6.963 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.088 -4.396 5.989 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.290 -3.104 6.217 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.681 -5.052 5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.683 -3.481 5.134 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.933 -4.981 4.210 1.00 0.00 H new ATOM 373 N VAL A 40 -4.398 -3.011 2.723 1.00 0.00 N ATOM 374 CA VAL A 40 -2.966 -2.829 2.471 1.00 0.00 C ATOM 375 C VAL A 40 -2.484 -1.745 3.498 1.00 0.00 C ATOM 376 O VAL A 40 -3.161 -1.296 4.340 1.00 0.00 O ATOM 377 CB VAL A 40 -2.756 -2.513 0.980 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.331 -2.322 0.490 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.129 -3.696 0.111 1.00 0.00 C ATOM 0 H VAL A 40 -4.988 -2.281 2.323 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.353 -3.716 2.635 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.345 -1.599 0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.339 -2.106 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.871 -1.491 1.025 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.759 -3.232 0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.970 -3.442 -0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.508 -4.552 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.178 -3.947 0.268 1.00 0.00 H new ATOM 381 N GLU A 41 -1.168 -1.471 3.345 1.00 0.00 N ATOM 382 CA GLU A 41 -0.465 -0.431 4.110 1.00 0.00 C ATOM 383 C GLU A 41 0.081 0.664 3.232 1.00 0.00 C ATOM 384 O GLU A 41 -0.265 1.792 3.564 1.00 0.00 O ATOM 385 CB GLU A 41 0.761 -0.953 4.817 1.00 0.00 C ATOM 386 CG GLU A 41 0.368 -1.764 6.024 1.00 0.00 C ATOM 387 CD GLU A 41 -0.411 -1.047 7.090 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.647 -0.914 6.946 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.313 -0.724 8.047 1.00 0.00 O ATOM 0 H GLU A 41 -0.569 -1.968 2.686 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.227 -0.074 4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.348 -1.567 4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.395 -0.120 5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.222 -2.616 5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.275 -2.164 6.476 1.00 0.00 H new ATOM 391 N LEU A 42 0.790 0.293 2.159 1.00 0.00 N ATOM 392 CA LEU A 42 1.265 1.230 1.109 1.00 0.00 C ATOM 393 C LEU A 42 1.060 2.704 1.438 1.00 0.00 C ATOM 394 O LEU A 42 -0.016 3.158 1.394 1.00 0.00 O ATOM 395 CB LEU A 42 0.532 0.887 -0.181 1.00 0.00 C ATOM 396 CG LEU A 42 -0.883 1.226 -0.547 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.614 0.792 0.677 1.00 0.00 C ATOM 398 CD2 LEU A 42 -1.063 2.673 -0.935 1.00 0.00 C ATOM 0 H LEU A 42 1.058 -0.676 1.985 1.00 0.00 H new ATOM 0 HA LEU A 42 2.344 1.102 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.143 1.309 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.599 -0.197 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.254 0.734 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.680 0.983 0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.453 -0.274 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.245 1.349 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.107 2.855 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.776 3.312 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.436 2.899 -1.797 1.00 0.00 H new ATOM 400 N GLY A 43 1.846 3.191 2.345 1.00 0.00 N ATOM 401 CA GLY A 43 1.560 4.384 3.157 1.00 0.00 C ATOM 402 C GLY A 43 2.628 5.420 2.972 1.00 0.00 C ATOM 403 O GLY A 43 2.547 6.489 3.569 1.00 0.00 O ATOM 0 H GLY A 43 2.747 2.768 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.592 4.798 2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.494 4.107 4.209 1.00 0.00 H new ATOM 405 N CYS A 44 3.712 4.862 2.466 1.00 0.00 N ATOM 406 CA CYS A 44 5.110 5.232 2.664 1.00 0.00 C ATOM 407 C CYS A 44 5.330 5.546 4.125 1.00 0.00 C ATOM 408 O CYS A 44 4.445 5.549 4.975 1.00 0.00 O ATOM 409 CB CYS A 44 5.680 6.439 1.976 1.00 0.00 C ATOM 410 SG CYS A 44 4.953 6.982 0.458 1.00 0.00 S ATOM 0 H CYS A 44 3.632 4.058 1.844 1.00 0.00 H new ATOM 0 HA CYS A 44 5.607 4.362 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.635 7.271 2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.735 6.241 1.784 1.00 0.00 H new ATOM 412 N ALA A 45 6.583 5.843 4.385 1.00 0.00 N ATOM 413 CA ALA A 45 6.988 6.136 5.748 1.00 0.00 C ATOM 414 C ALA A 45 8.383 6.742 5.736 1.00 0.00 C ATOM 415 O ALA A 45 9.186 6.335 6.565 1.00 0.00 O ATOM 416 CB ALA A 45 6.926 4.817 6.544 1.00 0.00 C ATOM 0 H ALA A 45 7.328 5.889 3.690 1.00 0.00 H new ATOM 0 HA ALA A 45 6.329 6.863 6.223 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.225 5.000 7.576 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.908 4.428 6.525 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.601 4.089 6.095 1.00 0.00 H new ATOM 418 N ALA A 46 8.648 7.651 4.778 1.00 0.00 N ATOM 419 CA ALA A 46 9.935 8.355 4.553 1.00 0.00 C ATOM 420 C ALA A 46 10.441 8.117 3.124 1.00 0.00 C ATOM 421 O ALA A 46 10.017 8.804 2.200 1.00 0.00 O ATOM 422 CB ALA A 46 11.080 8.101 5.565 1.00 0.00 C ATOM 0 H ALA A 46 7.937 7.932 4.103 1.00 0.00 H new ATOM 0 HA ALA A 46 9.670 9.399 4.719 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.957 8.680 5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.759 8.404 6.562 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.331 7.040 5.571 1.00 0.00 H new ATOM 424 N THR A 47 11.304 7.120 2.959 1.00 0.00 N ATOM 425 CA THR A 47 11.907 6.781 1.656 1.00 0.00 C ATOM 426 C THR A 47 11.774 5.282 1.396 1.00 0.00 C ATOM 427 O THR A 47 12.760 4.626 1.101 1.00 0.00 O ATOM 428 CB THR A 47 13.379 7.261 1.615 1.00 0.00 C ATOM 429 OG1 THR A 47 13.374 8.683 1.701 1.00 0.00 O ATOM 430 CG2 THR A 47 14.189 6.894 0.361 1.00 0.00 C ATOM 0 H THR A 47 11.612 6.517 3.722 1.00 0.00 H new ATOM 0 HA THR A 47 11.377 7.296 0.855 1.00 0.00 H new ATOM 0 HB THR A 47 13.865 6.749 2.445 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.296 9.015 1.679 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.202 7.286 0.454 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.228 5.810 0.258 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.712 7.325 -0.519 1.00 0.00 H new ATOM 433 N CYS A 48 10.606 4.699 1.672 1.00 0.00 N ATOM 434 CA CYS A 48 10.388 3.251 1.420 1.00 0.00 C ATOM 435 C CYS A 48 11.594 2.459 1.967 1.00 0.00 C ATOM 436 O CYS A 48 12.533 2.134 1.228 1.00 0.00 O ATOM 437 CB CYS A 48 10.226 2.908 -0.072 1.00 0.00 C ATOM 438 SG CYS A 48 9.483 1.235 -0.318 1.00 0.00 S ATOM 0 H CYS A 48 9.801 5.187 2.064 1.00 0.00 H new ATOM 0 HA CYS A 48 9.459 2.982 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.597 3.658 -0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.199 2.949 -0.561 1.00 0.00 H new ATOM 440 N PRO A 49 11.616 2.241 3.277 1.00 0.00 N ATOM 441 CA PRO A 49 12.740 1.539 3.919 1.00 0.00 C ATOM 442 C PRO A 49 12.827 0.071 3.481 1.00 0.00 C ATOM 443 O PRO A 49 13.578 -0.693 4.078 1.00 0.00 O ATOM 444 CB PRO A 49 12.460 1.701 5.413 1.00 0.00 C ATOM 445 CG PRO A 49 10.936 1.772 5.507 1.00 0.00 C ATOM 446 CD PRO A 49 10.511 2.485 4.224 1.00 0.00 C ATOM 0 HA PRO A 49 13.711 1.947 3.640 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.855 0.861 5.985 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.925 2.604 5.809 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.495 0.777 5.574 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.617 2.322 6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.569 2.089 3.844 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.363 3.551 4.394 1.00 0.00 H new ATOM 447 N SER A 50 11.924 -0.330 2.572 1.00 0.00 N ATOM 448 CA SER A 50 11.807 -1.686 2.006 1.00 0.00 C ATOM 449 C SER A 50 11.021 -2.573 2.952 1.00 0.00 C ATOM 450 O SER A 50 10.058 -3.191 2.511 1.00 0.00 O ATOM 451 CB SER A 50 13.136 -2.399 1.739 1.00 0.00 C ATOM 452 OG SER A 50 13.870 -1.661 0.768 1.00 0.00 O ATOM 0 H SER A 50 11.224 0.309 2.194 1.00 0.00 H new ATOM 0 HA SER A 50 11.313 -1.536 1.046 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.710 -2.483 2.662 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.955 -3.413 1.383 1.00 0.00 H new ATOM 0 HG SER A 50 14.723 -2.110 0.592 1.00 0.00 H new ATOM 455 N LYS A 51 11.333 -2.458 4.249 1.00 0.00 N ATOM 456 CA LYS A 51 10.718 -3.241 5.330 1.00 0.00 C ATOM 457 C LYS A 51 11.125 -4.708 5.191 1.00 0.00 C ATOM 458 O LYS A 51 12.308 -5.020 5.090 1.00 0.00 O ATOM 459 CB LYS A 51 9.204 -3.090 5.287 1.00 0.00 C ATOM 460 CG LYS A 51 8.799 -1.646 5.386 1.00 0.00 C ATOM 461 CD LYS A 51 7.317 -1.760 5.200 1.00 0.00 C ATOM 462 CE LYS A 51 6.493 -2.262 6.380 1.00 0.00 C ATOM 463 NZ LYS A 51 5.070 -1.972 6.155 1.00 0.00 N ATOM 0 H LYS A 51 12.038 -1.802 4.585 1.00 0.00 H new ATOM 0 HA LYS A 51 11.068 -2.871 6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.820 -3.516 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.756 -3.653 6.106 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.063 -1.207 6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.267 -1.031 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.937 -0.778 4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.135 -2.425 4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.639 -3.335 6.507 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.830 -1.784 7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.662 -1.551 7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.973 -1.306 5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.567 -2.854 5.930 1.00 0.00 H new ATOM 468 N LYS A 52 10.141 -5.583 5.311 1.00 0.00 N ATOM 469 CA LYS A 52 10.332 -7.014 5.234 1.00 0.00 C ATOM 470 C LYS A 52 9.484 -7.647 4.126 1.00 0.00 C ATOM 471 O LYS A 52 8.697 -6.940 3.490 1.00 0.00 O ATOM 472 CB LYS A 52 10.010 -7.495 6.644 1.00 0.00 C ATOM 473 CG LYS A 52 11.332 -7.572 7.407 1.00 0.00 C ATOM 474 CD LYS A 52 11.256 -8.431 8.663 1.00 0.00 C ATOM 475 CE LYS A 52 10.402 -7.779 9.760 1.00 0.00 C ATOM 476 NZ LYS A 52 10.220 -8.755 10.847 1.00 0.00 N ATOM 0 H LYS A 52 9.171 -5.310 5.467 1.00 0.00 H new ATOM 0 HA LYS A 52 11.342 -7.308 4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.321 -6.809 7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.524 -8.470 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.101 -7.973 6.747 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.643 -6.564 7.683 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.838 -9.405 8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.262 -8.605 9.044 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.889 -6.879 10.136 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.436 -7.474 9.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.904 -8.262 11.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.505 -9.457 10.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.122 -9.236 11.036 1.00 0.00 H new ATOM 481 N PRO A 53 9.676 -8.947 3.895 1.00 0.00 N ATOM 482 CA PRO A 53 8.917 -9.697 2.887 1.00 0.00 C ATOM 483 C PRO A 53 7.469 -9.836 3.349 1.00 0.00 C ATOM 484 O PRO A 53 6.622 -9.069 2.895 1.00 0.00 O ATOM 485 CB PRO A 53 9.681 -11.020 2.750 1.00 0.00 C ATOM 486 CG PRO A 53 10.291 -11.256 4.131 1.00 0.00 C ATOM 487 CD PRO A 53 10.651 -9.843 4.561 1.00 0.00 C ATOM 0 HA PRO A 53 8.845 -9.217 1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.015 -11.835 2.466 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.452 -10.955 1.982 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.583 -11.723 4.816 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.166 -11.904 4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.597 -9.740 5.645 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.671 -9.595 4.268 1.00 0.00 H new ATOM 488 N TYR A 54 7.262 -10.678 4.373 1.00 0.00 N ATOM 489 CA TYR A 54 5.945 -11.036 4.929 1.00 0.00 C ATOM 490 C TYR A 54 4.871 -11.073 3.852 1.00 0.00 C ATOM 491 O TYR A 54 5.241 -11.248 2.691 1.00 0.00 O ATOM 492 CB TYR A 54 5.573 -10.042 6.025 1.00 0.00 C ATOM 493 CG TYR A 54 6.379 -10.399 7.251 1.00 0.00 C ATOM 494 CD1 TYR A 54 6.027 -11.459 8.072 1.00 0.00 C ATOM 495 CD2 TYR A 54 7.481 -9.642 7.538 1.00 0.00 C ATOM 496 CE1 TYR A 54 6.766 -11.785 9.200 1.00 0.00 C ATOM 497 CE2 TYR A 54 8.185 -9.999 8.659 1.00 0.00 C ATOM 498 CZ TYR A 54 7.873 -11.032 9.509 1.00 0.00 C ATOM 499 OH TYR A 54 8.624 -11.313 10.605 1.00 0.00 O ATOM 0 H TYR A 54 8.031 -11.145 4.854 1.00 0.00 H new ATOM 0 HA TYR A 54 6.010 -12.039 5.352 1.00 0.00 H new ATOM 0 HB2 TYR A 54 5.789 -9.022 5.707 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.506 -10.090 6.240 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.155 -12.047 7.827 1.00 0.00 H new ATOM 0 HD2 TYR A 54 7.780 -8.810 6.917 1.00 0.00 H new ATOM 0 HE1 TYR A 54 6.476 -12.617 9.825 1.00 0.00 H new ATOM 0 HE2 TYR A 54 9.063 -9.416 8.895 1.00 0.00 H new ATOM 0 HH TYR A 54 8.581 -12.274 10.794 1.00 0.00 H new ATOM 506 N GLU A 55 3.619 -10.899 4.232 1.00 0.00 N ATOM 507 CA GLU A 55 2.469 -10.801 3.312 1.00 0.00 C ATOM 508 C GLU A 55 2.845 -10.257 1.916 1.00 0.00 C ATOM 509 O GLU A 55 3.417 -10.929 1.067 1.00 0.00 O ATOM 510 CB GLU A 55 1.409 -9.933 4.008 1.00 0.00 C ATOM 511 CG GLU A 55 0.802 -10.643 5.212 1.00 0.00 C ATOM 512 CD GLU A 55 0.006 -11.844 4.711 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.570 -12.944 4.557 1.00 0.00 O ATOM 514 OE2 GLU A 55 -1.152 -11.585 4.376 1.00 0.00 O ATOM 0 H GLU A 55 3.352 -10.818 5.213 1.00 0.00 H new ATOM 0 HA GLU A 55 2.079 -11.798 3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.861 -8.994 4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.621 -9.682 3.298 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.586 -10.966 5.897 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.155 -9.964 5.767 1.00 0.00 H new ATOM 516 N GLU A 56 2.496 -9.008 1.693 1.00 0.00 N ATOM 517 CA GLU A 56 2.826 -8.326 0.443 1.00 0.00 C ATOM 518 C GLU A 56 3.589 -7.070 0.785 1.00 0.00 C ATOM 519 O GLU A 56 3.357 -6.491 1.841 1.00 0.00 O ATOM 520 CB GLU A 56 1.541 -7.985 -0.284 1.00 0.00 C ATOM 521 CG GLU A 56 0.891 -9.266 -0.804 1.00 0.00 C ATOM 522 CD GLU A 56 1.688 -9.838 -1.971 1.00 0.00 C ATOM 523 OE1 GLU A 56 1.399 -9.404 -3.106 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.588 -10.652 -1.691 1.00 0.00 O ATOM 0 H GLU A 56 1.980 -8.435 2.361 1.00 0.00 H new ATOM 0 HA GLU A 56 3.435 -8.959 -0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.858 -7.466 0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.749 -7.308 -1.113 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.832 -10.002 -0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.131 -9.058 -1.122 1.00 0.00 H new ATOM 526 N VAL A 57 4.396 -6.651 -0.174 1.00 0.00 N ATOM 527 CA VAL A 57 5.313 -5.505 -0.025 1.00 0.00 C ATOM 528 C VAL A 57 5.733 -5.111 -1.449 1.00 0.00 C ATOM 529 O VAL A 57 5.388 -5.767 -2.426 1.00 0.00 O ATOM 530 CB VAL A 57 6.509 -5.955 0.853 1.00 0.00 C ATOM 531 CG1 VAL A 57 7.779 -5.104 0.805 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.151 -6.024 2.337 1.00 0.00 C ATOM 0 H VAL A 57 4.443 -7.093 -1.092 1.00 0.00 H new ATOM 0 HA VAL A 57 4.863 -4.643 0.466 1.00 0.00 H new ATOM 0 HB VAL A 57 6.721 -6.924 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.531 -5.535 1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.163 -5.081 -0.215 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.549 -4.089 1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.023 -6.344 2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.834 -5.040 2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.340 -6.738 2.483 1.00 0.00 H new ATOM 534 N THR A 58 6.431 -3.984 -1.534 1.00 0.00 N ATOM 535 CA THR A 58 7.036 -3.491 -2.782 1.00 0.00 C ATOM 536 C THR A 58 7.773 -2.186 -2.516 1.00 0.00 C ATOM 537 O THR A 58 8.029 -1.922 -1.357 1.00 0.00 O ATOM 538 CB THR A 58 5.950 -3.336 -3.858 1.00 0.00 C ATOM 539 OG1 THR A 58 6.428 -2.777 -5.067 1.00 0.00 O ATOM 540 CG2 THR A 58 4.906 -2.379 -3.412 1.00 0.00 C ATOM 0 H THR A 58 6.599 -3.375 -0.733 1.00 0.00 H new ATOM 0 HA THR A 58 7.766 -4.210 -3.154 1.00 0.00 H new ATOM 0 HB THR A 58 5.581 -4.350 -4.016 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.691 -2.707 -5.709 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.146 -2.282 -4.187 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.445 -2.745 -2.495 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.360 -1.406 -3.226 1.00 0.00 H new ATOM 543 N CYS A 59 7.902 -1.292 -3.458 1.00 0.00 N ATOM 544 CA CYS A 59 8.598 -0.005 -3.371 1.00 0.00 C ATOM 545 C CYS A 59 8.602 0.604 -4.767 1.00 0.00 C ATOM 546 O CYS A 59 9.226 0.092 -5.694 1.00 0.00 O ATOM 547 CB CYS A 59 10.063 -0.171 -2.921 1.00 0.00 C ATOM 548 SG CYS A 59 10.404 -0.388 -1.133 1.00 0.00 S ATOM 0 H CYS A 59 7.498 -1.441 -4.383 1.00 0.00 H new ATOM 0 HA CYS A 59 8.087 0.621 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.476 -1.033 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.616 0.704 -3.261 1.00 0.00 H new ATOM 550 N CYS A 60 7.775 1.620 -4.920 1.00 0.00 N ATOM 551 CA CYS A 60 7.724 2.347 -6.189 1.00 0.00 C ATOM 552 C CYS A 60 8.185 3.766 -5.962 1.00 0.00 C ATOM 553 O CYS A 60 8.721 4.040 -4.880 1.00 0.00 O ATOM 554 CB CYS A 60 6.300 2.281 -6.669 1.00 0.00 C ATOM 555 SG CYS A 60 6.036 0.634 -7.446 1.00 0.00 S ATOM 0 H CYS A 60 7.137 1.962 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 60 8.380 1.915 -6.945 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.611 2.424 -5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.103 3.077 -7.387 1.00 0.00 H new ATOM 557 N SER A 61 7.785 4.649 -6.891 1.00 0.00 N ATOM 558 CA SER A 61 8.235 6.045 -6.952 1.00 0.00 C ATOM 559 C SER A 61 8.285 6.676 -8.338 1.00 0.00 C ATOM 560 O SER A 61 9.178 7.434 -8.719 1.00 0.00 O ATOM 561 CB SER A 61 9.665 6.118 -6.498 1.00 0.00 C ATOM 562 OG SER A 61 10.693 5.434 -7.175 1.00 0.00 O ATOM 0 H SER A 61 7.128 4.406 -7.633 1.00 0.00 H new ATOM 0 HA SER A 61 7.502 6.572 -6.341 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.940 7.173 -6.490 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.686 5.775 -5.464 1.00 0.00 H new ATOM 0 HG SER A 61 11.549 5.607 -6.730 1.00 0.00 H new ATOM 565 N THR A 62 7.277 6.336 -9.105 1.00 0.00 N ATOM 566 CA THR A 62 7.236 6.806 -10.499 1.00 0.00 C ATOM 567 C THR A 62 5.901 7.476 -10.748 1.00 0.00 C ATOM 568 O THR A 62 5.413 7.377 -11.860 1.00 0.00 O ATOM 569 CB THR A 62 7.508 5.646 -11.485 1.00 0.00 C ATOM 570 OG1 THR A 62 8.849 5.229 -11.272 1.00 0.00 O ATOM 571 CG2 THR A 62 7.405 5.923 -12.996 1.00 0.00 C ATOM 0 H THR A 62 6.490 5.755 -8.815 1.00 0.00 H new ATOM 0 HA THR A 62 8.026 7.537 -10.668 1.00 0.00 H new ATOM 0 HB THR A 62 6.717 4.928 -11.266 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.062 4.490 -11.879 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.624 5.010 -13.549 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.397 6.260 -13.236 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.121 6.696 -13.274 1.00 0.00 H new ATOM 574 N ASP A 63 5.322 8.102 -9.725 1.00 0.00 N ATOM 575 CA ASP A 63 4.002 8.748 -9.814 1.00 0.00 C ATOM 576 C ASP A 63 3.083 8.074 -8.831 1.00 0.00 C ATOM 577 O ASP A 63 2.217 8.818 -8.426 1.00 0.00 O ATOM 578 CB ASP A 63 3.253 8.634 -11.150 1.00 0.00 C ATOM 579 CG ASP A 63 2.106 9.566 -11.389 1.00 0.00 C ATOM 580 OD1 ASP A 63 2.411 10.766 -11.546 1.00 0.00 O ATOM 581 OD2 ASP A 63 0.997 9.001 -11.460 1.00 0.00 O ATOM 0 H ASP A 63 5.753 8.179 -8.804 1.00 0.00 H new ATOM 0 HA ASP A 63 4.223 9.801 -9.643 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.976 8.780 -11.953 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.880 7.614 -11.239 1.00 0.00 H new ATOM 583 N LYS A 64 3.195 6.766 -8.631 1.00 0.00 N ATOM 584 CA LYS A 64 2.306 5.940 -7.791 1.00 0.00 C ATOM 585 C LYS A 64 2.687 4.487 -7.921 1.00 0.00 C ATOM 586 O LYS A 64 3.541 4.179 -8.754 1.00 0.00 O ATOM 587 CB LYS A 64 0.891 5.912 -8.313 1.00 0.00 C ATOM 588 CG LYS A 64 0.150 7.127 -7.887 1.00 0.00 C ATOM 589 CD LYS A 64 -1.276 6.759 -8.114 1.00 0.00 C ATOM 590 CE LYS A 64 -1.771 7.653 -9.224 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.184 7.935 -8.989 1.00 0.00 N ATOM 0 H LYS A 64 3.938 6.218 -9.065 1.00 0.00 H new ATOM 0 HA LYS A 64 2.389 6.363 -6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.901 5.849 -9.401 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.380 5.021 -7.947 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.341 7.368 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.438 8.000 -8.473 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.367 5.709 -8.390 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.864 6.902 -7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.198 8.580 -9.249 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.636 7.168 -10.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.752 7.533 -9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.478 7.509 -8.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.331 8.964 -8.950 1.00 0.00 H new ATOM 596 N CYS A 65 2.057 3.685 -7.064 1.00 0.00 N ATOM 597 CA CYS A 65 2.173 2.217 -7.071 1.00 0.00 C ATOM 598 C CYS A 65 1.785 1.649 -5.727 1.00 0.00 C ATOM 599 O CYS A 65 2.461 0.874 -5.063 1.00 0.00 O ATOM 600 CB CYS A 65 3.603 1.852 -7.270 1.00 0.00 C ATOM 601 SG CYS A 65 4.081 0.114 -7.348 1.00 0.00 S ATOM 0 H CYS A 65 1.441 4.037 -6.331 1.00 0.00 H new ATOM 0 HA CYS A 65 1.527 1.829 -7.858 1.00 0.00 H new ATOM 0 HB2 CYS A 65 3.933 2.322 -8.196 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.171 2.310 -6.460 1.00 0.00 H new ATOM 603 N ASN A 66 0.667 2.184 -5.301 1.00 0.00 N ATOM 604 CA ASN A 66 -0.003 1.629 -4.163 1.00 0.00 C ATOM 605 C ASN A 66 -1.490 1.223 -4.396 1.00 0.00 C ATOM 606 O ASN A 66 -2.286 1.191 -3.468 1.00 0.00 O ATOM 607 CB ASN A 66 0.326 2.900 -3.495 1.00 0.00 C ATOM 608 CG ASN A 66 1.595 3.024 -2.758 1.00 0.00 C ATOM 609 OD1 ASN A 66 2.244 3.948 -2.987 1.00 0.00 O ATOM 610 ND2 ASN A 66 2.142 2.136 -2.085 1.00 0.00 N ATOM 0 H ASN A 66 0.211 2.993 -5.722 1.00 0.00 H new ATOM 0 HA ASN A 66 0.249 0.679 -3.692 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.312 3.682 -4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -0.481 3.120 -2.796 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.106 2.253 -1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.627 1.289 -1.844 1.00 0.00 H new ATOM 614 N PRO A 67 -1.835 0.952 -5.686 1.00 0.00 N ATOM 615 CA PRO A 67 -3.207 0.652 -6.087 1.00 0.00 C ATOM 616 C PRO A 67 -3.524 -0.758 -5.606 1.00 0.00 C ATOM 617 O PRO A 67 -2.825 -1.311 -4.752 1.00 0.00 O ATOM 618 CB PRO A 67 -3.171 0.778 -7.619 1.00 0.00 C ATOM 619 CG PRO A 67 -1.783 0.325 -8.048 1.00 0.00 C ATOM 620 CD PRO A 67 -0.959 0.682 -6.836 1.00 0.00 C ATOM 0 HA PRO A 67 -3.977 1.303 -5.673 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.942 0.160 -8.079 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.359 1.806 -7.930 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.750 -0.742 -8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.441 0.844 -8.943 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.276 -0.134 -6.598 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.347 1.558 -7.049 1.00 0.00 H new ATOM 621 N HIS A 68 -4.662 -1.241 -6.063 1.00 0.00 N ATOM 622 CA HIS A 68 -5.171 -2.561 -5.658 1.00 0.00 C ATOM 623 C HIS A 68 -6.505 -2.838 -6.342 1.00 0.00 C ATOM 624 O HIS A 68 -7.328 -1.921 -6.461 1.00 0.00 O ATOM 625 CB HIS A 68 -5.336 -2.707 -4.135 1.00 0.00 C ATOM 626 CG HIS A 68 -6.024 -1.489 -3.502 1.00 0.00 C ATOM 627 ND1 HIS A 68 -5.526 -0.268 -3.429 1.00 0.00 N ATOM 628 CD2 HIS A 68 -7.228 -1.486 -2.944 1.00 0.00 C ATOM 629 CE1 HIS A 68 -6.438 0.510 -2.854 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.477 -0.249 -2.527 1.00 0.00 N ATOM 0 H HIS A 68 -5.264 -0.745 -6.720 1.00 0.00 H new ATOM 0 HA HIS A 68 -4.423 -3.290 -5.970 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.918 -3.603 -3.919 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.356 -2.846 -3.678 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.887 -2.336 -2.846 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.349 1.573 -2.683 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.318 0.062 -2.041 1.00 0.00 H new ATOM 633 N PRO A 69 -6.662 -4.072 -6.813 1.00 0.00 N ATOM 634 CA PRO A 69 -7.901 -4.511 -7.479 1.00 0.00 C ATOM 635 C PRO A 69 -9.013 -4.656 -6.439 1.00 0.00 C ATOM 636 O PRO A 69 -8.836 -4.233 -5.296 1.00 0.00 O ATOM 637 CB PRO A 69 -7.497 -5.831 -8.138 1.00 0.00 C ATOM 638 CG PRO A 69 -6.421 -6.409 -7.218 1.00 0.00 C ATOM 639 CD PRO A 69 -5.682 -5.177 -6.710 1.00 0.00 C ATOM 0 HA PRO A 69 -8.299 -3.816 -8.218 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.348 -6.507 -8.226 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.112 -5.670 -9.145 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -6.859 -6.980 -6.399 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -5.754 -7.083 -7.756 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.348 -5.313 -5.681 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -4.794 -4.974 -7.309 1.00 0.00 H new ATOM 640 N LYS A 70 -10.115 -5.290 -6.844 1.00 0.00 N ATOM 641 CA LYS A 70 -11.266 -5.576 -5.964 1.00 0.00 C ATOM 642 C LYS A 70 -11.802 -4.273 -5.376 1.00 0.00 C ATOM 643 O LYS A 70 -12.528 -3.554 -6.063 1.00 0.00 O ATOM 644 CB LYS A 70 -10.899 -6.567 -4.852 1.00 0.00 C ATOM 645 CG LYS A 70 -10.573 -7.932 -5.424 1.00 0.00 C ATOM 646 CD LYS A 70 -10.233 -8.865 -4.276 1.00 0.00 C ATOM 647 CE LYS A 70 -9.916 -10.232 -4.867 1.00 0.00 C ATOM 648 NZ LYS A 70 -9.649 -11.181 -3.790 1.00 0.00 N ATOM 0 H LYS A 70 -10.242 -5.625 -7.799 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.046 -6.045 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.043 -6.190 -4.292 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -11.727 -6.652 -4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -11.421 -8.319 -5.988 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -9.734 -7.862 -6.117 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -9.380 -8.484 -3.714 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.069 -8.934 -3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -10.752 -10.580 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -9.051 -10.163 -5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -9.176 -12.022 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.035 -10.735 -3.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.546 -11.462 -3.345 1.00 0.00 H new ATOM 653 N GLN A 71 -11.314 -3.927 -4.180 1.00 0.00 N ATOM 654 CA GLN A 71 -11.696 -2.722 -3.466 1.00 0.00 C ATOM 655 C GLN A 71 -13.223 -2.856 -3.193 1.00 0.00 C ATOM 656 O GLN A 71 -13.751 -4.006 -3.039 1.00 0.00 O ATOM 657 CB GLN A 71 -11.279 -1.491 -4.325 1.00 0.00 C ATOM 658 CG GLN A 71 -10.780 -0.244 -3.589 1.00 0.00 C ATOM 659 CD GLN A 71 -11.873 0.570 -2.775 1.00 0.00 C ATOM 660 OE1 GLN A 71 -12.873 0.288 -2.460 1.00 0.00 O ATOM 661 NE2 GLN A 71 -11.560 1.533 -2.004 1.00 0.00 N ATOM 0 H GLN A 71 -10.630 -4.493 -3.679 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.198 -2.583 -2.506 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -10.495 -1.811 -5.011 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.136 -1.201 -4.933 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.992 -0.545 -2.899 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.326 0.426 -4.319 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.650 1.985 -2.096 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -12.219 1.853 -1.294 1.00 0.00 H new ATOM 665 N ARG A 72 -13.898 -1.854 -3.175 1.00 0.00 N ATOM 666 CA ARG A 72 -15.239 -1.453 -2.734 1.00 0.00 C ATOM 667 C ARG A 72 -15.630 -0.095 -3.359 1.00 0.00 C ATOM 668 O ARG A 72 -15.135 1.018 -3.072 1.00 0.00 O ATOM 669 CB ARG A 72 -15.379 -1.427 -1.198 1.00 0.00 C ATOM 670 CG ARG A 72 -14.878 -0.154 -0.512 1.00 0.00 C ATOM 671 CD ARG A 72 -15.374 -0.002 0.899 1.00 0.00 C ATOM 672 NE ARG A 72 -14.946 1.310 1.406 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.124 1.680 2.666 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.685 0.844 3.532 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.827 2.911 3.046 1.00 0.00 N ATOM 0 H ARG A 72 -13.458 -1.021 -3.566 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.935 -2.213 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -16.430 -1.566 -0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -14.836 -2.278 -0.787 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -13.788 -0.157 -0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.192 0.712 -1.095 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.461 -0.084 0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -14.977 -0.799 1.528 1.00 0.00 H new ATOM 0 HE ARG A 72 -14.495 1.961 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.979 -0.084 3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.821 1.130 4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.460 3.579 2.369 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -14.965 3.192 4.017 1.00 0.00 H new ATOM 682 N PRO A 73 -16.637 -0.161 -4.192 1.00 0.00 N ATOM 683 CA PRO A 73 -17.244 1.027 -4.822 1.00 0.00 C ATOM 684 C PRO A 73 -18.116 1.819 -3.827 1.00 0.00 C ATOM 685 O PRO A 73 -19.203 2.279 -4.164 1.00 0.00 O ATOM 686 CB PRO A 73 -18.010 0.413 -5.993 1.00 0.00 C ATOM 687 CG PRO A 73 -18.446 -0.963 -5.489 1.00 0.00 C ATOM 688 CD PRO A 73 -17.282 -1.417 -4.630 1.00 0.00 C ATOM 0 HA PRO A 73 -16.531 1.781 -5.155 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -18.869 1.025 -6.269 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.380 0.330 -6.879 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.370 -0.904 -4.913 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.628 -1.652 -6.314 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.622 -2.007 -3.779 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.591 -2.042 -5.195 1.00 0.00 H new ATOM 689 N GLY A 74 -17.623 1.954 -2.588 1.00 0.00 N ATOM 690 CA GLY A 74 -18.385 2.609 -1.505 1.00 0.00 C ATOM 691 C GLY A 74 -17.847 2.271 -0.117 1.00 0.00 C ATOM 692 O GLY A 74 -16.757 2.809 0.142 1.00 0.00 O ATOM 693 OXT GLY A 74 -18.510 1.480 0.595 1.00 99.99 O ATOM 0 H GLY A 74 -16.701 1.620 -2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.356 3.689 -1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.430 2.307 -1.568 1.00 0.00 H new