USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=23 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 68 HIS : +bothHN:sc= -13.4! C(o=-24!,f=-37!) USER MOD Set 1.2: A 71 GLN :FLIP amide:sc= -10.9! C(o=-26!,f=-24!) USER MOD Set 2.1: A 24 TYR OH : rot -117:sc= -3.16! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 154:sc= -1.46 (180deg=-3.22!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 160:sc= -6.91! (180deg=-9.49!) USER MOD Single : A 4 HIS : no HE2:sc= -5.51! C(o=-5.5!,f=-5.8!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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 7:sc= 0.872 USER MOD Single : A 15 THR OG1 : rot 9:sc= 1.49 USER MOD Single : A 27 MET CE :methyl -155:sc= -0.361 (180deg=-1.73!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.387 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -139:sc= -11.3! (180deg=-16.6!) 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 100:sc= -0.862 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.821 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+ -142:sc= 0.811 (180deg=-1.15!) USER MOD Single : A 66 ASN : amide:sc= -19.8! C(o=-20!,f=-19!) USER MOD Single : A 70 LYS NZ :NH3+ -177:sc= -10.6! (180deg=-10.9!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.687 11.536 -5.244 1.00 0.00 N ATOM 13 CA VAL A 2 4.240 10.283 -5.830 1.00 0.00 C ATOM 14 C VAL A 2 3.036 9.377 -5.925 1.00 0.00 C ATOM 15 O VAL A 2 2.189 9.677 -6.710 1.00 0.00 O ATOM 16 CB VAL A 2 5.388 9.623 -5.051 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.354 9.971 -3.558 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.570 8.111 -5.368 1.00 0.00 C ATOM 0 HA VAL A 2 4.720 10.498 -6.785 1.00 0.00 H new ATOM 0 HB VAL A 2 6.311 10.069 -5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.185 9.481 -3.051 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.439 11.051 -3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.413 9.629 -3.126 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.398 7.713 -4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.656 7.574 -5.116 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.784 7.985 -6.429 1.00 0.00 H new ATOM 20 N CYS A 3 2.853 8.444 -4.988 1.00 0.00 N ATOM 21 CA CYS A 3 1.918 7.390 -5.214 1.00 0.00 C ATOM 22 C CYS A 3 0.563 7.975 -4.992 1.00 0.00 C ATOM 23 O CYS A 3 0.360 8.744 -4.088 1.00 0.00 O ATOM 24 CB CYS A 3 2.142 6.390 -4.153 1.00 0.00 C ATOM 25 SG CYS A 3 1.685 6.758 -2.425 1.00 0.00 S ATOM 0 H CYS A 3 3.338 8.413 -4.091 1.00 0.00 H new ATOM 0 HA CYS A 3 2.016 6.952 -6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.605 5.487 -4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.204 6.145 -4.160 1.00 0.00 H new ATOM 27 N HIS A 4 -0.354 7.494 -5.765 1.00 0.00 N ATOM 28 CA HIS A 4 -1.699 8.051 -5.726 1.00 0.00 C ATOM 29 C HIS A 4 -2.710 6.949 -5.414 1.00 0.00 C ATOM 30 O HIS A 4 -3.660 6.718 -6.157 1.00 0.00 O ATOM 31 CB HIS A 4 -2.015 8.772 -7.035 1.00 0.00 C ATOM 32 CG HIS A 4 -1.118 9.978 -7.331 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.182 9.977 -8.244 1.00 0.00 N ATOM 34 CD2 HIS A 4 -1.168 11.206 -6.817 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.363 11.187 -8.309 1.00 0.00 C ATOM 36 NE2 HIS A 4 -0.256 11.956 -7.423 1.00 0.00 N ATOM 0 H HIS A 4 -0.218 6.730 -6.427 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.763 8.792 -4.929 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.928 8.061 -7.856 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.053 9.105 -7.010 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.087 9.176 -8.815 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.839 11.536 -6.037 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.166 11.490 -8.965 1.00 0.00 H new ATOM 39 N THR A 5 -2.357 6.131 -4.441 1.00 0.00 N ATOM 40 CA THR A 5 -3.288 5.068 -3.962 1.00 0.00 C ATOM 41 C THR A 5 -3.423 5.047 -2.491 1.00 0.00 C ATOM 42 O THR A 5 -2.982 6.132 -2.107 1.00 0.00 O ATOM 43 CB THR A 5 -2.919 3.672 -4.318 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.484 3.633 -5.486 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.139 2.772 -4.218 1.00 0.00 C ATOM 0 H THR A 5 -1.458 6.161 -3.961 1.00 0.00 H new ATOM 0 HA THR A 5 -4.207 5.351 -4.475 1.00 0.00 H new ATOM 0 HB THR A 5 -1.926 3.461 -3.921 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.861 1.751 -4.480 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.524 2.793 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.909 3.126 -4.904 1.00 0.00 H new ATOM 48 N THR A 6 -3.858 3.929 -1.822 1.00 0.00 N ATOM 49 CA THR A 6 -4.038 3.486 -0.462 1.00 0.00 C ATOM 50 C THR A 6 -2.851 4.153 0.233 1.00 0.00 C ATOM 51 O THR A 6 -2.609 5.284 -0.099 1.00 0.00 O ATOM 52 CB THR A 6 -3.992 1.947 -0.204 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.583 1.058 -1.149 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.283 1.498 1.224 1.00 0.00 C ATOM 0 H THR A 6 -4.152 3.154 -2.417 1.00 0.00 H new ATOM 0 HA THR A 6 -5.038 3.746 -0.115 1.00 0.00 H new ATOM 0 HB THR A 6 -2.923 1.833 -0.386 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.469 0.134 -0.844 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.223 0.411 1.283 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.551 1.939 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.283 1.822 1.511 1.00 0.00 H new ATOM 57 N ALA A 7 -2.393 3.812 1.388 1.00 0.00 N ATOM 58 CA ALA A 7 -1.454 4.657 2.181 1.00 0.00 C ATOM 59 C ALA A 7 -2.104 5.161 3.434 1.00 0.00 C ATOM 60 O ALA A 7 -2.366 6.363 3.508 1.00 0.00 O ATOM 61 CB ALA A 7 -0.668 5.861 1.513 1.00 0.00 C ATOM 0 H ALA A 7 -2.640 2.935 1.847 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.666 3.922 2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.040 6.345 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.043 5.483 0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.380 6.584 1.114 1.00 0.00 H new ATOM 63 N THR A 8 -2.538 4.227 4.291 1.00 0.00 N ATOM 64 CA THR A 8 -3.310 4.589 5.503 1.00 0.00 C ATOM 65 C THR A 8 -4.775 4.719 5.101 1.00 0.00 C ATOM 66 O THR A 8 -5.248 5.858 4.919 1.00 0.00 O ATOM 67 CB THR A 8 -2.836 5.946 6.084 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.483 5.815 6.478 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.659 6.635 7.175 1.00 0.00 C ATOM 0 H THR A 8 -2.374 3.227 4.177 1.00 0.00 H new ATOM 0 HA THR A 8 -3.166 3.820 6.262 1.00 0.00 H new ATOM 0 HB THR A 8 -2.987 6.640 5.257 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.166 6.666 6.847 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.176 7.570 7.459 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.661 6.843 6.798 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.727 5.983 8.046 1.00 0.00 H new ATOM 72 N SER A 9 -5.400 3.585 4.781 1.00 0.00 N ATOM 73 CA SER A 9 -6.850 3.484 4.468 1.00 0.00 C ATOM 74 C SER A 9 -7.158 3.532 2.940 1.00 0.00 C ATOM 75 O SER A 9 -6.356 3.023 2.179 1.00 0.00 O ATOM 76 CB SER A 9 -7.580 4.557 5.290 1.00 0.00 C ATOM 77 OG SER A 9 -7.665 4.439 6.684 1.00 0.00 O ATOM 0 H SER A 9 -4.916 2.689 4.728 1.00 0.00 H new ATOM 0 HA SER A 9 -7.223 2.501 4.757 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.100 5.512 5.075 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.599 4.620 4.908 1.00 0.00 H new ATOM 0 HG SER A 9 -8.158 5.204 7.048 1.00 0.00 H new ATOM 80 N PRO A 10 -8.307 4.063 2.443 1.00 0.00 N ATOM 81 CA PRO A 10 -8.555 4.205 0.999 1.00 0.00 C ATOM 82 C PRO A 10 -7.724 5.313 0.352 1.00 0.00 C ATOM 83 O PRO A 10 -7.600 5.352 -0.874 1.00 0.00 O ATOM 84 CB PRO A 10 -10.058 4.503 0.912 1.00 0.00 C ATOM 85 CG PRO A 10 -10.360 5.288 2.179 1.00 0.00 C ATOM 86 CD PRO A 10 -9.571 4.411 3.121 1.00 0.00 C ATOM 0 HA PRO A 10 -8.264 3.308 0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.298 5.081 0.019 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.643 3.585 0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.001 6.316 2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.423 5.330 2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.374 4.933 4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.134 3.511 3.370 1.00 0.00 H new ATOM 87 N ILE A 11 -7.282 6.277 1.165 1.00 0.00 N ATOM 88 CA ILE A 11 -6.452 7.418 0.703 1.00 0.00 C ATOM 89 C ILE A 11 -7.293 8.103 -0.343 1.00 0.00 C ATOM 90 O ILE A 11 -8.485 7.920 -0.381 1.00 0.00 O ATOM 91 CB ILE A 11 -5.054 6.961 0.232 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.365 6.736 1.540 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.072 7.961 -0.391 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.811 5.428 2.137 1.00 0.00 C ATOM 0 H ILE A 11 -7.484 6.298 2.165 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.207 8.123 1.498 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.243 6.190 -0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.285 6.730 1.395 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.590 7.554 2.225 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.148 7.447 -0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.515 8.395 -1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.854 8.752 0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.305 5.271 3.089 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.889 5.450 2.298 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.563 4.614 1.456 1.00 0.00 H new ATOM 96 N SER A 12 -6.592 8.824 -1.223 1.00 0.00 N ATOM 97 CA SER A 12 -7.180 9.535 -2.339 1.00 0.00 C ATOM 98 C SER A 12 -6.078 10.123 -3.209 1.00 0.00 C ATOM 99 O SER A 12 -6.238 11.275 -3.625 1.00 0.00 O ATOM 100 CB SER A 12 -8.044 10.670 -1.783 1.00 0.00 C ATOM 101 OG SER A 12 -9.250 10.101 -1.295 1.00 0.00 O ATOM 0 H SER A 12 -5.578 8.926 -1.169 1.00 0.00 H new ATOM 0 HA SER A 12 -7.784 8.855 -2.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.519 11.194 -0.984 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.256 11.404 -2.560 1.00 0.00 H new ATOM 0 HG SER A 12 -9.186 9.124 -1.325 1.00 0.00 H new ATOM 104 N ALA A 13 -4.942 9.445 -3.323 1.00 0.00 N ATOM 105 CA ALA A 13 -3.799 9.900 -4.134 1.00 0.00 C ATOM 106 C ALA A 13 -2.710 10.463 -3.248 1.00 0.00 C ATOM 107 O ALA A 13 -1.579 10.303 -3.663 1.00 0.00 O ATOM 108 CB ALA A 13 -4.052 10.928 -5.254 1.00 0.00 C ATOM 0 H ALA A 13 -4.778 8.554 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.522 8.980 -4.649 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.112 11.158 -5.755 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.756 10.514 -5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.467 11.840 -4.824 1.00 0.00 H new ATOM 110 N VAL A 14 -3.111 11.051 -2.097 1.00 0.00 N ATOM 111 CA VAL A 14 -2.250 11.625 -1.038 1.00 0.00 C ATOM 112 C VAL A 14 -0.825 11.658 -1.498 1.00 0.00 C ATOM 113 O VAL A 14 -0.439 12.720 -1.950 1.00 0.00 O ATOM 114 CB VAL A 14 -2.356 10.924 0.328 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.254 11.308 1.337 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.688 11.313 0.955 1.00 0.00 C ATOM 0 H VAL A 14 -4.101 11.143 -1.870 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.621 12.636 -0.872 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.254 9.857 0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.410 10.766 2.270 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.278 11.050 0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.295 12.380 1.530 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.788 10.828 1.926 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.728 12.395 1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.503 10.995 0.305 1.00 0.00 H new ATOM 118 N THR A 15 -0.235 10.425 -1.400 1.00 0.00 N ATOM 119 CA THR A 15 1.085 10.073 -1.875 1.00 0.00 C ATOM 120 C THR A 15 1.953 9.865 -0.646 1.00 0.00 C ATOM 121 O THR A 15 3.163 10.140 -0.627 1.00 0.00 O ATOM 122 CB THR A 15 1.458 11.211 -2.791 1.00 0.00 C ATOM 123 OG1 THR A 15 1.032 11.216 -4.124 1.00 0.00 O ATOM 124 CG2 THR A 15 2.822 11.490 -2.712 1.00 0.00 C ATOM 0 H THR A 15 -0.712 9.636 -0.964 1.00 0.00 H new ATOM 0 HA THR A 15 1.186 9.149 -2.444 1.00 0.00 H new ATOM 0 HB THR A 15 0.842 12.008 -2.374 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.394 10.486 -4.266 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.064 12.315 -3.382 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.078 11.767 -1.689 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.391 10.607 -3.002 1.00 0.00 H new ATOM 127 N CYS A 16 1.373 9.411 0.420 1.00 0.00 N ATOM 128 CA CYS A 16 2.134 9.153 1.638 1.00 0.00 C ATOM 129 C CYS A 16 2.690 10.483 2.198 1.00 0.00 C ATOM 130 O CYS A 16 2.160 11.550 1.869 1.00 0.00 O ATOM 131 CB CYS A 16 3.201 8.177 1.144 1.00 0.00 C ATOM 132 SG CYS A 16 4.871 8.823 0.680 1.00 0.00 S ATOM 0 H CYS A 16 0.376 9.206 0.489 1.00 0.00 H new ATOM 0 HA CYS A 16 1.571 8.735 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.344 7.427 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.796 7.661 0.274 1.00 0.00 H new ATOM 174 N LEU A 22 7.962 9.019 -4.044 1.00 0.00 N ATOM 175 CA LEU A 22 8.081 7.640 -3.530 1.00 0.00 C ATOM 176 C LEU A 22 6.965 7.294 -2.540 1.00 0.00 C ATOM 177 O LEU A 22 6.419 8.092 -1.806 1.00 0.00 O ATOM 178 CB LEU A 22 9.439 7.354 -2.911 1.00 0.00 C ATOM 179 CG LEU A 22 10.610 7.501 -3.908 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.883 8.714 -4.824 1.00 0.00 C ATOM 181 CD2 LEU A 22 11.896 7.274 -3.166 1.00 0.00 C ATOM 0 HA LEU A 22 7.977 6.996 -4.404 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.598 8.032 -2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.440 6.342 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 22 10.242 6.780 -4.638 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.780 8.529 -5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.034 8.865 -5.491 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.028 9.605 -4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.736 7.374 -3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.991 8.011 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.896 6.272 -2.736 1.00 0.00 H new ATOM 183 N CYS A 23 6.691 5.987 -2.516 1.00 0.00 N ATOM 184 CA CYS A 23 5.625 5.473 -1.697 1.00 0.00 C ATOM 185 C CYS A 23 5.792 4.039 -1.251 1.00 0.00 C ATOM 186 O CYS A 23 5.564 3.156 -2.062 1.00 0.00 O ATOM 187 CB CYS A 23 4.257 5.677 -2.330 1.00 0.00 C ATOM 188 SG CYS A 23 3.593 7.380 -2.241 1.00 0.00 S ATOM 0 H CYS A 23 7.196 5.282 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 23 5.688 6.075 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.313 5.382 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.549 5.004 -1.847 1.00 0.00 H new ATOM 190 N TYR A 24 6.219 3.836 -0.003 1.00 0.00 N ATOM 191 CA TYR A 24 6.457 2.443 0.436 1.00 0.00 C ATOM 192 C TYR A 24 5.231 1.560 0.216 1.00 0.00 C ATOM 193 O TYR A 24 4.058 1.897 0.586 1.00 0.00 O ATOM 194 CB TYR A 24 7.064 2.453 1.853 1.00 0.00 C ATOM 195 CG TYR A 24 6.161 2.068 3.029 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.795 2.247 2.921 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.582 1.322 4.047 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.829 1.586 3.640 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.611 0.773 4.898 1.00 0.00 C ATOM 200 CZ TYR A 24 4.253 0.841 4.656 1.00 0.00 C ATOM 201 OH TYR A 24 3.345 0.331 5.519 1.00 0.00 O ATOM 0 H TYR A 24 6.400 4.562 0.690 1.00 0.00 H new ATOM 0 HA TYR A 24 7.205 1.958 -0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.919 1.777 1.854 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.450 3.455 2.043 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.454 2.977 2.202 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.634 1.145 4.213 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.781 1.667 3.393 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.944 0.269 5.793 1.00 0.00 H new ATOM 0 HH TYR A 24 3.500 0.700 6.413 1.00 0.00 H new ATOM 208 N ARG A 25 5.285 0.590 -0.609 1.00 0.00 N ATOM 209 CA ARG A 25 4.081 -0.259 -0.699 1.00 0.00 C ATOM 210 C ARG A 25 4.271 -1.539 0.064 1.00 0.00 C ATOM 211 O ARG A 25 5.324 -2.171 -0.045 1.00 0.00 O ATOM 212 CB ARG A 25 3.526 -0.290 -2.105 1.00 0.00 C ATOM 213 CG ARG A 25 2.427 -1.349 -2.209 1.00 0.00 C ATOM 214 CD ARG A 25 2.033 -1.557 -3.656 1.00 0.00 C ATOM 215 NE ARG A 25 2.750 -2.702 -4.201 1.00 0.00 N ATOM 216 CZ ARG A 25 2.371 -3.954 -4.001 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.291 -4.228 -3.276 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.090 -4.931 -4.509 1.00 0.00 N ATOM 0 H ARG A 25 6.072 0.343 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 25 3.235 0.178 -0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.126 0.689 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.323 -0.510 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.777 -2.289 -1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.558 -1.039 -1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.958 -1.720 -3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.261 -0.663 -4.237 1.00 0.00 H new ATOM 0 HE ARG A 25 3.584 -2.531 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.745 -3.469 -2.867 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.008 -5.197 -3.128 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.929 -4.719 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.809 -5.901 -4.362 1.00 0.00 H new ATOM 225 N LYS A 26 3.386 -1.769 1.019 1.00 0.00 N ATOM 226 CA LYS A 26 3.456 -3.013 1.778 1.00 0.00 C ATOM 227 C LYS A 26 2.042 -3.509 2.021 1.00 0.00 C ATOM 228 O LYS A 26 1.193 -2.649 2.160 1.00 0.00 O ATOM 229 CB LYS A 26 4.162 -2.759 3.103 1.00 0.00 C ATOM 230 CG LYS A 26 4.377 -4.149 3.690 1.00 0.00 C ATOM 231 CD LYS A 26 5.072 -4.125 5.015 1.00 0.00 C ATOM 232 CE LYS A 26 5.475 -5.354 5.805 1.00 0.00 C ATOM 233 NZ LYS A 26 5.970 -4.934 7.133 1.00 0.00 N ATOM 0 H LYS A 26 2.632 -1.135 1.284 1.00 0.00 H new ATOM 0 HA LYS A 26 4.017 -3.766 1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.109 -2.239 2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.557 -2.138 3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.412 -4.643 3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.962 -4.746 2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.987 -3.553 4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.435 -3.538 5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.624 -6.026 5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.249 -5.906 5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.833 -5.707 7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.982 -4.703 7.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.443 -4.095 7.451 1.00 0.00 H new ATOM 238 N MET A 27 1.890 -4.809 2.277 1.00 0.00 N ATOM 239 CA MET A 27 0.628 -5.522 2.538 1.00 0.00 C ATOM 240 C MET A 27 -0.168 -5.705 1.271 1.00 0.00 C ATOM 241 O MET A 27 0.244 -5.186 0.235 1.00 0.00 O ATOM 242 CB MET A 27 -0.235 -4.785 3.538 1.00 0.00 C ATOM 243 CG MET A 27 0.560 -4.789 4.816 1.00 0.00 C ATOM 244 SD MET A 27 0.452 -6.311 5.788 1.00 0.00 S ATOM 245 CE MET A 27 -1.305 -6.253 6.062 1.00 0.00 C ATOM 0 H MET A 27 2.693 -5.437 2.311 1.00 0.00 H new ATOM 0 HA MET A 27 0.904 -6.494 2.946 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.443 -3.768 3.206 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.197 -5.280 3.670 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.607 -4.605 4.574 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.225 -3.957 5.436 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.550 -6.805 6.969 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.622 -5.216 6.172 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.821 -6.702 5.213 1.00 0.00 H new ATOM 247 N TRP A 28 -1.242 -6.475 1.406 1.00 0.00 N ATOM 248 CA TRP A 28 -2.118 -6.864 0.278 1.00 0.00 C ATOM 249 C TRP A 28 -2.977 -8.066 0.616 1.00 0.00 C ATOM 250 O TRP A 28 -4.201 -8.077 0.426 1.00 0.00 O ATOM 251 CB TRP A 28 -1.287 -7.158 -0.978 1.00 0.00 C ATOM 252 CG TRP A 28 -2.090 -7.511 -2.206 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.734 -6.698 -3.041 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.245 -8.803 -2.632 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.274 -7.428 -3.987 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.028 -8.724 -3.801 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.840 -10.019 -2.150 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.384 -9.871 -4.444 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.156 -11.175 -2.829 1.00 0.00 C ATOM 260 CH2 TRP A 28 -2.941 -11.101 -3.998 1.00 0.00 C ATOM 0 H TRP A 28 -1.542 -6.856 2.303 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.780 -6.020 0.083 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.674 -6.285 -1.202 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.605 -7.980 -0.760 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.800 -5.624 -2.954 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.814 -7.051 -4.766 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.271 -10.072 -1.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.021 -9.818 -5.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.805 -12.131 -2.469 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.194 -12.000 -4.541 1.00 0.00 H new ATOM 268 N CYS A 29 -2.358 -8.976 1.312 1.00 0.00 N ATOM 269 CA CYS A 29 -2.960 -10.251 1.659 1.00 0.00 C ATOM 270 C CYS A 29 -2.954 -10.320 3.180 1.00 0.00 C ATOM 271 O CYS A 29 -2.286 -11.196 3.697 1.00 0.00 O ATOM 272 CB CYS A 29 -2.172 -11.413 1.034 1.00 0.00 C ATOM 273 SG CYS A 29 -3.084 -12.940 1.415 1.00 0.00 S ATOM 0 H CYS A 29 -1.408 -8.861 1.664 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.976 -10.335 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.077 -11.279 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.161 -11.456 1.440 1.00 0.00 H new ATOM 275 N ASP A 30 -3.560 -9.304 3.823 1.00 0.00 N ATOM 276 CA ASP A 30 -3.719 -9.223 5.296 1.00 0.00 C ATOM 277 C ASP A 30 -2.688 -10.061 6.063 1.00 0.00 C ATOM 278 O ASP A 30 -1.579 -9.627 6.333 1.00 0.00 O ATOM 279 CB ASP A 30 -5.136 -9.681 5.668 1.00 0.00 C ATOM 280 CG ASP A 30 -6.149 -8.646 5.266 1.00 0.00 C ATOM 281 OD1 ASP A 30 -6.051 -7.639 5.954 1.00 0.00 O ATOM 282 OD2 ASP A 30 -6.991 -8.906 4.373 1.00 0.00 O ATOM 0 H ASP A 30 -3.960 -8.504 3.332 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.553 -8.185 5.585 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.359 -10.627 5.175 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.196 -9.859 6.742 1.00 0.00 H new ATOM 284 N ALA A 31 -3.046 -11.350 6.176 1.00 0.00 N ATOM 285 CA ALA A 31 -2.171 -12.425 6.647 1.00 0.00 C ATOM 286 C ALA A 31 -2.878 -13.786 6.585 1.00 0.00 C ATOM 287 O ALA A 31 -2.333 -14.806 6.985 1.00 0.00 O ATOM 288 CB ALA A 31 -1.847 -12.146 8.106 1.00 0.00 C ATOM 0 H ALA A 31 -3.981 -11.678 5.934 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.281 -12.458 6.018 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.195 -12.930 8.490 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.344 -11.182 8.189 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.770 -12.125 8.686 1.00 0.00 H new ATOM 290 N PHE A 32 -4.137 -13.744 6.163 1.00 0.00 N ATOM 291 CA PHE A 32 -4.963 -14.946 6.108 1.00 0.00 C ATOM 292 C PHE A 32 -5.162 -15.440 4.691 1.00 0.00 C ATOM 293 O PHE A 32 -5.760 -16.503 4.551 1.00 0.00 O ATOM 294 CB PHE A 32 -6.304 -14.682 6.789 1.00 0.00 C ATOM 295 CG PHE A 32 -6.074 -14.613 8.293 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.903 -15.790 9.010 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.028 -13.381 8.928 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.681 -15.733 10.380 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.814 -13.326 10.299 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.640 -14.501 11.022 1.00 0.00 C ATOM 0 H PHE A 32 -4.608 -12.893 5.855 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.439 -15.738 6.643 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.735 -13.748 6.428 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.013 -15.474 6.550 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.942 -16.744 8.505 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.158 -12.471 8.361 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.541 -16.643 10.944 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.783 -12.371 10.803 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.472 -14.456 12.088 1.00 0.00 H new ATOM 307 N CYS A 33 -4.778 -14.612 3.702 1.00 0.00 N ATOM 308 CA CYS A 33 -4.932 -14.938 2.272 1.00 0.00 C ATOM 309 C CYS A 33 -6.247 -15.677 2.010 1.00 0.00 C ATOM 310 O CYS A 33 -6.289 -16.711 1.365 1.00 0.00 O ATOM 311 CB CYS A 33 -3.705 -15.714 1.729 1.00 0.00 C ATOM 312 SG CYS A 33 -2.159 -14.738 1.542 1.00 0.00 S ATOM 0 H CYS A 33 -4.353 -13.700 3.871 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.978 -13.999 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.505 -16.552 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.966 -16.135 0.758 1.00 0.00 H new ATOM 314 N SER A 34 -7.274 -15.226 2.750 1.00 0.00 N ATOM 315 CA SER A 34 -8.553 -15.935 2.773 1.00 0.00 C ATOM 316 C SER A 34 -9.444 -15.390 1.670 1.00 0.00 C ATOM 317 O SER A 34 -10.662 -15.398 1.840 1.00 0.00 O ATOM 318 CB SER A 34 -9.257 -15.764 4.128 1.00 0.00 C ATOM 319 OG SER A 34 -8.593 -16.526 5.130 1.00 0.00 O ATOM 0 H SER A 34 -7.240 -14.387 3.329 1.00 0.00 H new ATOM 0 HA SER A 34 -8.364 -16.997 2.617 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.267 -14.711 4.410 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.296 -16.083 4.048 1.00 0.00 H new ATOM 0 HG SER A 34 -7.648 -16.627 4.892 1.00 0.00 H new ATOM 322 N SER A 35 -8.798 -14.924 0.595 1.00 0.00 N ATOM 323 CA SER A 35 -9.420 -14.276 -0.576 1.00 0.00 C ATOM 324 C SER A 35 -9.436 -12.759 -0.394 1.00 0.00 C ATOM 325 O SER A 35 -8.871 -12.218 0.565 1.00 0.00 O ATOM 326 CB SER A 35 -10.845 -14.777 -0.880 1.00 0.00 C ATOM 327 OG SER A 35 -10.801 -16.186 -1.083 1.00 0.00 O ATOM 0 H SER A 35 -7.784 -14.989 0.509 1.00 0.00 H new ATOM 0 HA SER A 35 -8.804 -14.550 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.515 -14.535 -0.055 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.239 -14.280 -1.766 1.00 0.00 H new ATOM 0 HG SER A 35 -11.703 -16.517 -1.276 1.00 0.00 H new ATOM 330 N ARG A 36 -10.130 -12.098 -1.317 1.00 0.00 N ATOM 331 CA ARG A 36 -10.233 -10.632 -1.338 1.00 0.00 C ATOM 332 C ARG A 36 -8.821 -10.009 -1.451 1.00 0.00 C ATOM 333 O ARG A 36 -7.998 -10.463 -2.250 1.00 0.00 O ATOM 334 CB ARG A 36 -11.041 -10.271 -0.073 1.00 0.00 C ATOM 335 CG ARG A 36 -11.143 -8.768 0.042 1.00 0.00 C ATOM 336 CD ARG A 36 -11.689 -8.282 1.353 1.00 0.00 C ATOM 337 NE ARG A 36 -10.679 -8.262 2.366 1.00 0.00 N ATOM 338 CZ ARG A 36 -10.956 -7.824 3.573 1.00 0.00 C ATOM 339 NH1 ARG A 36 -12.153 -7.331 3.913 1.00 0.00 N ATOM 340 NH2 ARG A 36 -9.995 -7.910 4.454 1.00 0.00 N ATOM 0 H ARG A 36 -10.638 -12.558 -2.073 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.755 -10.222 -2.203 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -12.037 -10.712 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.556 -10.683 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.153 -8.336 -0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.778 -8.397 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.101 -7.280 1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.509 -8.927 1.668 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.738 -8.590 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.900 -7.283 3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.318 -7.003 4.865 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.092 -8.301 4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.148 -7.586 5.409 1.00 0.00 H new ATOM 347 N GLY A 37 -8.501 -9.065 -0.558 1.00 0.00 N ATOM 348 CA GLY A 37 -7.270 -8.296 -0.463 1.00 0.00 C ATOM 349 C GLY A 37 -7.598 -6.823 -0.666 1.00 0.00 C ATOM 350 O GLY A 37 -7.620 -6.447 -1.821 1.00 0.00 O ATOM 0 H GLY A 37 -9.158 -8.803 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.803 -8.449 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.556 -8.631 -1.215 1.00 0.00 H new ATOM 352 N LYS A 38 -7.976 -6.187 0.458 1.00 0.00 N ATOM 353 CA LYS A 38 -8.272 -4.749 0.618 1.00 0.00 C ATOM 354 C LYS A 38 -7.563 -4.075 1.806 1.00 0.00 C ATOM 355 O LYS A 38 -7.753 -2.911 2.167 1.00 0.00 O ATOM 356 CB LYS A 38 -9.800 -4.551 0.628 1.00 0.00 C ATOM 357 CG LYS A 38 -10.180 -3.080 0.795 1.00 0.00 C ATOM 358 CD LYS A 38 -11.531 -2.702 0.262 1.00 0.00 C ATOM 359 CE LYS A 38 -11.512 -1.187 0.267 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.907 -0.842 0.231 1.00 0.00 N ATOM 0 H LYS A 38 -8.091 -6.695 1.335 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.849 -4.227 -0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.222 -4.932 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.237 -5.134 1.439 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.143 -2.830 1.855 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.427 -2.469 0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.690 -3.097 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.332 -3.094 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.022 -0.793 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.976 -0.788 -0.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.049 -0.039 -0.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.458 -1.658 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.225 -0.580 1.186 1.00 0.00 H new ATOM 365 N VAL A 39 -6.701 -4.852 2.429 1.00 0.00 N ATOM 366 CA VAL A 39 -5.999 -4.377 3.623 1.00 0.00 C ATOM 367 C VAL A 39 -4.500 -4.384 3.352 1.00 0.00 C ATOM 368 O VAL A 39 -3.755 -5.310 3.703 1.00 0.00 O ATOM 369 CB VAL A 39 -6.390 -5.214 4.839 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.578 -4.815 6.080 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.887 -5.150 5.165 1.00 0.00 C ATOM 0 H VAL A 39 -6.466 -5.802 2.141 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.290 -3.352 3.853 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.158 -6.244 4.567 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.882 -5.430 6.927 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.516 -4.966 5.884 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.759 -3.765 6.311 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.096 -5.767 6.039 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.170 -4.118 5.373 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.461 -5.520 4.315 1.00 0.00 H new ATOM 373 N VAL A 40 -4.109 -3.291 2.740 1.00 0.00 N ATOM 374 CA VAL A 40 -2.692 -3.062 2.450 1.00 0.00 C ATOM 375 C VAL A 40 -2.189 -2.010 3.457 1.00 0.00 C ATOM 376 O VAL A 40 -2.855 -1.630 4.410 1.00 0.00 O ATOM 377 CB VAL A 40 -2.513 -2.731 0.951 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.074 -2.744 0.482 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.017 -3.815 0.022 1.00 0.00 C ATOM 0 H VAL A 40 -4.735 -2.547 2.432 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.067 -3.944 2.591 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.027 -1.771 0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.035 -2.502 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.502 -2.006 1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.647 -3.734 0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.857 -3.511 -1.012 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.475 -4.741 0.216 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.082 -3.975 0.193 1.00 0.00 H new ATOM 381 N GLU A 41 -0.965 -1.555 3.215 1.00 0.00 N ATOM 382 CA GLU A 41 -0.239 -0.579 4.018 1.00 0.00 C ATOM 383 C GLU A 41 0.334 0.544 3.196 1.00 0.00 C ATOM 384 O GLU A 41 -0.024 1.655 3.543 1.00 0.00 O ATOM 385 CB GLU A 41 0.964 -1.141 4.731 1.00 0.00 C ATOM 386 CG GLU A 41 0.516 -1.961 5.909 1.00 0.00 C ATOM 387 CD GLU A 41 -0.221 -1.239 6.999 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.455 -1.088 6.874 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.518 -0.951 7.956 1.00 0.00 O ATOM 0 H GLU A 41 -0.424 -1.874 2.411 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.004 -0.246 4.719 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.549 -1.757 4.048 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.613 -0.331 5.065 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.124 -2.763 5.540 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.395 -2.432 6.349 1.00 0.00 H new ATOM 391 N LEU A 42 1.045 0.191 2.109 1.00 0.00 N ATOM 392 CA LEU A 42 1.467 1.140 1.069 1.00 0.00 C ATOM 393 C LEU A 42 1.083 2.597 1.314 1.00 0.00 C ATOM 394 O LEU A 42 0.135 3.116 0.836 1.00 0.00 O ATOM 395 CB LEU A 42 0.908 0.655 -0.256 1.00 0.00 C ATOM 396 CG LEU A 42 -0.564 0.404 -0.523 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.407 0.333 0.704 1.00 0.00 C ATOM 398 CD2 LEU A 42 -1.141 1.666 -0.975 1.00 0.00 C ATOM 0 H LEU A 42 1.343 -0.768 1.929 1.00 0.00 H new ATOM 0 HA LEU A 42 2.557 1.153 1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.232 1.378 -1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.420 -0.282 -0.476 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.573 -0.488 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.444 0.151 0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.056 -0.479 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.338 1.275 1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.203 1.528 -1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.015 2.422 -0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.636 1.992 -1.885 1.00 0.00 H new ATOM 400 N GLY A 43 1.806 3.153 2.261 1.00 0.00 N ATOM 401 CA GLY A 43 1.488 4.314 3.093 1.00 0.00 C ATOM 402 C GLY A 43 2.468 5.435 2.863 1.00 0.00 C ATOM 403 O GLY A 43 2.280 6.555 3.316 1.00 0.00 O ATOM 0 H GLY A 43 2.723 2.773 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.478 4.659 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.501 4.026 4.144 1.00 0.00 H new ATOM 405 N CYS A 44 3.621 4.892 2.517 1.00 0.00 N ATOM 406 CA CYS A 44 4.976 5.371 2.748 1.00 0.00 C ATOM 407 C CYS A 44 5.093 5.796 4.186 1.00 0.00 C ATOM 408 O CYS A 44 4.146 5.887 4.961 1.00 0.00 O ATOM 409 CB CYS A 44 5.467 6.577 2.017 1.00 0.00 C ATOM 410 SG CYS A 44 4.557 6.867 0.531 1.00 0.00 S ATOM 0 H CYS A 44 3.634 4.006 2.011 1.00 0.00 H new ATOM 0 HA CYS A 44 5.563 4.519 2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.390 7.450 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.523 6.450 1.777 1.00 0.00 H new ATOM 412 N ALA A 45 6.326 6.113 4.489 1.00 0.00 N ATOM 413 CA ALA A 45 6.651 6.494 5.855 1.00 0.00 C ATOM 414 C ALA A 45 8.033 7.126 5.882 1.00 0.00 C ATOM 415 O ALA A 45 8.778 6.811 6.802 1.00 0.00 O ATOM 416 CB ALA A 45 6.563 5.221 6.716 1.00 0.00 C ATOM 0 H ALA A 45 7.108 6.118 3.834 1.00 0.00 H new ATOM 0 HA ALA A 45 5.958 7.235 6.254 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.801 5.465 7.751 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.553 4.814 6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.273 4.481 6.345 1.00 0.00 H new ATOM 418 N ALA A 46 8.345 7.969 4.882 1.00 0.00 N ATOM 419 CA ALA A 46 9.636 8.676 4.687 1.00 0.00 C ATOM 420 C ALA A 46 10.174 8.448 3.267 1.00 0.00 C ATOM 421 O ALA A 46 9.747 9.125 2.335 1.00 0.00 O ATOM 422 CB ALA A 46 10.765 8.407 5.716 1.00 0.00 C ATOM 0 H ALA A 46 7.673 8.191 4.147 1.00 0.00 H new ATOM 0 HA ALA A 46 9.364 9.718 4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.647 8.989 5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.427 8.696 6.711 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.016 7.346 5.712 1.00 0.00 H new ATOM 424 N THR A 47 11.062 7.475 3.117 1.00 0.00 N ATOM 425 CA THR A 47 11.701 7.152 1.826 1.00 0.00 C ATOM 426 C THR A 47 11.633 5.642 1.579 1.00 0.00 C ATOM 427 O THR A 47 12.651 5.031 1.297 1.00 0.00 O ATOM 428 CB THR A 47 13.151 7.693 1.806 1.00 0.00 C ATOM 429 OG1 THR A 47 13.085 9.115 1.882 1.00 0.00 O ATOM 430 CG2 THR A 47 13.996 7.351 0.568 1.00 0.00 C ATOM 0 H THR A 47 11.368 6.878 3.885 1.00 0.00 H new ATOM 0 HA THR A 47 11.166 7.638 1.010 1.00 0.00 H new ATOM 0 HB THR A 47 13.645 7.208 2.648 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.992 9.486 1.873 1.00 0.00 H new ATOM 0 HG21 THR A 47 14.990 7.786 0.674 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.082 6.268 0.474 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.516 7.756 -0.323 1.00 0.00 H new ATOM 433 N CYS A 48 10.493 5.013 1.849 1.00 0.00 N ATOM 434 CA CYS A 48 10.342 3.548 1.602 1.00 0.00 C ATOM 435 C CYS A 48 11.581 2.821 2.191 1.00 0.00 C ATOM 436 O CYS A 48 12.537 2.535 1.478 1.00 0.00 O ATOM 437 CB CYS A 48 10.229 3.174 0.120 1.00 0.00 C ATOM 438 SG CYS A 48 9.605 1.436 -0.142 1.00 0.00 S ATOM 0 H CYS A 48 9.664 5.468 2.232 1.00 0.00 H new ATOM 0 HA CYS A 48 9.410 3.245 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.558 3.875 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.206 3.279 -0.352 1.00 0.00 H new ATOM 440 N PRO A 49 11.580 2.624 3.504 1.00 0.00 N ATOM 441 CA PRO A 49 12.722 1.977 4.177 1.00 0.00 C ATOM 442 C PRO A 49 12.874 0.510 3.760 1.00 0.00 C ATOM 443 O PRO A 49 13.633 -0.222 4.398 1.00 0.00 O ATOM 444 CB PRO A 49 12.411 2.149 5.663 1.00 0.00 C ATOM 445 CG PRO A 49 10.883 2.159 5.731 1.00 0.00 C ATOM 446 CD PRO A 49 10.451 2.836 4.432 1.00 0.00 C ATOM 0 HA PRO A 49 13.681 2.420 3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.830 1.335 6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.833 3.075 6.053 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.482 1.148 5.805 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.527 2.708 6.603 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.532 2.397 4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.258 3.898 4.584 1.00 0.00 H new ATOM 447 N SER A 50 12.025 0.062 2.826 1.00 0.00 N ATOM 448 CA SER A 50 11.978 -1.301 2.273 1.00 0.00 C ATOM 449 C SER A 50 11.196 -2.208 3.205 1.00 0.00 C ATOM 450 O SER A 50 10.234 -2.822 2.749 1.00 0.00 O ATOM 451 CB SER A 50 13.344 -1.961 2.054 1.00 0.00 C ATOM 452 OG SER A 50 14.073 -1.207 1.092 1.00 0.00 O ATOM 0 H SER A 50 11.316 0.669 2.414 1.00 0.00 H new ATOM 0 HA SER A 50 11.508 -1.183 1.297 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.895 -2.007 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.216 -2.987 1.710 1.00 0.00 H new ATOM 0 HG SER A 50 14.949 -1.621 0.947 1.00 0.00 H new ATOM 455 N LYS A 51 11.482 -2.081 4.506 1.00 0.00 N ATOM 456 CA LYS A 51 10.870 -2.873 5.583 1.00 0.00 C ATOM 457 C LYS A 51 11.346 -4.325 5.474 1.00 0.00 C ATOM 458 O LYS A 51 12.545 -4.585 5.421 1.00 0.00 O ATOM 459 CB LYS A 51 9.347 -2.785 5.508 1.00 0.00 C ATOM 460 CG LYS A 51 8.866 -1.356 5.500 1.00 0.00 C ATOM 461 CD LYS A 51 7.394 -1.537 5.259 1.00 0.00 C ATOM 462 CE LYS A 51 6.652 -1.804 6.574 1.00 0.00 C ATOM 463 NZ LYS A 51 5.202 -1.692 6.328 1.00 0.00 N ATOM 0 H LYS A 51 12.165 -1.406 4.850 1.00 0.00 H new ATOM 0 HA LYS A 51 11.176 -2.474 6.550 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.998 -3.291 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.911 -3.310 6.358 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.068 -0.850 6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.341 -0.768 4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.987 -0.645 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.234 -2.367 4.571 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.896 -2.797 6.951 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.963 -1.089 7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.683 -2.185 7.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.928 -0.689 6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.971 -2.123 5.410 1.00 0.00 H new ATOM 468 N LYS A 52 10.398 -5.243 5.561 1.00 0.00 N ATOM 469 CA LYS A 52 10.650 -6.671 5.527 1.00 0.00 C ATOM 470 C LYS A 52 9.892 -7.336 4.369 1.00 0.00 C ATOM 471 O LYS A 52 9.113 -6.669 3.697 1.00 0.00 O ATOM 472 CB LYS A 52 10.208 -7.172 6.895 1.00 0.00 C ATOM 473 CG LYS A 52 11.281 -6.824 7.915 1.00 0.00 C ATOM 474 CD LYS A 52 10.945 -7.534 9.212 1.00 0.00 C ATOM 475 CE LYS A 52 11.867 -7.013 10.306 1.00 0.00 C ATOM 476 NZ LYS A 52 11.585 -7.730 11.550 1.00 0.00 N ATOM 0 H LYS A 52 9.410 -5.009 5.659 1.00 0.00 H new ATOM 0 HA LYS A 52 11.697 -6.914 5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.259 -6.716 7.175 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.048 -8.250 6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.263 -7.132 7.555 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.323 -5.746 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.903 -7.358 9.480 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.067 -8.611 9.096 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.909 -7.154 10.019 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.717 -5.943 10.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.211 -7.379 12.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.594 -7.574 11.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.749 -8.747 11.409 1.00 0.00 H new ATOM 481 N PRO A 53 10.152 -8.631 4.159 1.00 0.00 N ATOM 482 CA PRO A 53 9.472 -9.416 3.124 1.00 0.00 C ATOM 483 C PRO A 53 8.013 -9.611 3.525 1.00 0.00 C ATOM 484 O PRO A 53 7.160 -8.864 3.055 1.00 0.00 O ATOM 485 CB PRO A 53 10.300 -10.703 3.028 1.00 0.00 C ATOM 486 CG PRO A 53 10.855 -10.906 4.438 1.00 0.00 C ATOM 487 CD PRO A 53 11.132 -9.477 4.878 1.00 0.00 C ATOM 0 HA PRO A 53 9.421 -8.948 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.686 -11.548 2.718 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.102 -10.606 2.296 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.137 -11.402 5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.759 -11.515 4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.020 -9.372 5.957 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.153 -9.185 4.634 1.00 0.00 H new ATOM 488 N TYR A 54 7.789 -10.492 4.518 1.00 0.00 N ATOM 489 CA TYR A 54 6.469 -10.916 5.012 1.00 0.00 C ATOM 490 C TYR A 54 5.469 -10.979 3.849 1.00 0.00 C ATOM 491 O TYR A 54 5.910 -11.071 2.706 1.00 0.00 O ATOM 492 CB TYR A 54 6.061 -9.945 6.134 1.00 0.00 C ATOM 493 CG TYR A 54 4.691 -10.274 6.731 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.525 -11.437 7.462 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.587 -9.494 6.382 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.258 -11.831 7.861 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.318 -9.894 6.772 1.00 0.00 C ATOM 498 CZ TYR A 54 2.166 -11.058 7.501 1.00 0.00 C ATOM 499 OH TYR A 54 0.949 -11.395 7.956 1.00 0.00 O ATOM 0 H TYR A 54 8.555 -10.945 5.017 1.00 0.00 H new ATOM 0 HA TYR A 54 6.492 -11.923 5.429 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.812 -9.972 6.923 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.047 -8.928 5.742 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.384 -12.038 7.722 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.720 -8.586 5.813 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.123 -12.729 8.445 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.455 -9.300 6.508 1.00 0.00 H new ATOM 0 HH TYR A 54 0.718 -10.829 8.722 1.00 0.00 H new ATOM 506 N GLU A 55 4.179 -10.939 4.138 1.00 0.00 N ATOM 507 CA GLU A 55 3.075 -10.872 3.182 1.00 0.00 C ATOM 508 C GLU A 55 3.518 -10.280 1.826 1.00 0.00 C ATOM 509 O GLU A 55 4.118 -10.963 1.005 1.00 0.00 O ATOM 510 CB GLU A 55 1.945 -10.034 3.796 1.00 0.00 C ATOM 511 CG GLU A 55 0.591 -10.541 3.361 1.00 0.00 C ATOM 512 CD GLU A 55 0.544 -10.433 1.850 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.212 -9.308 1.435 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.908 -11.416 1.169 1.00 0.00 O ATOM 0 H GLU A 55 3.850 -10.953 5.103 1.00 0.00 H new ATOM 0 HA GLU A 55 2.725 -11.884 2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.016 -10.065 4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.059 -8.992 3.498 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.445 -11.573 3.679 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.206 -9.952 3.815 1.00 0.00 H new ATOM 516 N GLU A 56 3.150 -9.041 1.578 1.00 0.00 N ATOM 517 CA GLU A 56 3.493 -8.363 0.329 1.00 0.00 C ATOM 518 C GLU A 56 4.179 -7.068 0.687 1.00 0.00 C ATOM 519 O GLU A 56 3.858 -6.478 1.718 1.00 0.00 O ATOM 520 CB GLU A 56 2.237 -8.084 -0.492 1.00 0.00 C ATOM 521 CG GLU A 56 1.667 -9.379 -1.073 1.00 0.00 C ATOM 522 CD GLU A 56 2.586 -9.991 -2.118 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.498 -10.751 -1.734 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.364 -9.617 -3.287 1.00 0.00 O ATOM 0 H GLU A 56 2.608 -8.471 2.227 1.00 0.00 H new ATOM 0 HA GLU A 56 4.149 -8.991 -0.274 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.488 -7.601 0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.472 -7.391 -1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.505 -10.096 -0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.694 -9.177 -1.520 1.00 0.00 H new ATOM 526 N VAL A 57 5.052 -6.651 -0.204 1.00 0.00 N ATOM 527 CA VAL A 57 5.878 -5.435 -0.048 1.00 0.00 C ATOM 528 C VAL A 57 6.325 -5.040 -1.450 1.00 0.00 C ATOM 529 O VAL A 57 6.014 -5.709 -2.444 1.00 0.00 O ATOM 530 CB VAL A 57 7.108 -5.711 0.863 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.127 -4.578 1.027 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.689 -5.947 2.296 1.00 0.00 C ATOM 0 H VAL A 57 5.224 -7.145 -1.080 1.00 0.00 H new ATOM 0 HA VAL A 57 5.310 -4.635 0.427 1.00 0.00 H new ATOM 0 HB VAL A 57 7.556 -6.557 0.341 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.931 -4.905 1.686 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.540 -4.316 0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.635 -3.706 1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.572 -6.137 2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.170 -5.066 2.673 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.023 -6.809 2.343 1.00 0.00 H new ATOM 534 N THR A 58 6.997 -3.897 -1.518 1.00 0.00 N ATOM 535 CA THR A 58 7.634 -3.348 -2.714 1.00 0.00 C ATOM 536 C THR A 58 8.247 -1.983 -2.347 1.00 0.00 C ATOM 537 O THR A 58 8.319 -1.651 -1.163 1.00 0.00 O ATOM 538 CB THR A 58 6.569 -3.256 -3.819 1.00 0.00 C ATOM 539 OG1 THR A 58 7.033 -2.701 -5.040 1.00 0.00 O ATOM 540 CG2 THR A 58 5.492 -2.337 -3.343 1.00 0.00 C ATOM 0 H THR A 58 7.120 -3.297 -0.702 1.00 0.00 H new ATOM 0 HA THR A 58 8.441 -3.978 -3.087 1.00 0.00 H new ATOM 0 HB THR A 58 6.246 -4.279 -4.010 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.299 -2.679 -5.689 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.721 -2.253 -4.109 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.053 -2.734 -2.428 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.915 -1.352 -3.144 1.00 0.00 H new ATOM 543 N CYS A 59 8.356 -1.128 -3.352 1.00 0.00 N ATOM 544 CA CYS A 59 8.953 0.210 -3.295 1.00 0.00 C ATOM 545 C CYS A 59 8.950 0.801 -4.709 1.00 0.00 C ATOM 546 O CYS A 59 9.648 0.339 -5.607 1.00 0.00 O ATOM 547 CB CYS A 59 10.402 0.150 -2.798 1.00 0.00 C ATOM 548 SG CYS A 59 10.687 -0.052 -0.991 1.00 0.00 S ATOM 0 H CYS A 59 8.013 -1.356 -4.285 1.00 0.00 H new ATOM 0 HA CYS A 59 8.373 0.823 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.896 -0.676 -3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.902 1.065 -3.115 1.00 0.00 H new ATOM 550 N CYS A 60 8.064 1.760 -4.889 1.00 0.00 N ATOM 551 CA CYS A 60 7.986 2.476 -6.170 1.00 0.00 C ATOM 552 C CYS A 60 8.380 3.923 -5.944 1.00 0.00 C ATOM 553 O CYS A 60 8.931 4.207 -4.876 1.00 0.00 O ATOM 554 CB CYS A 60 6.587 2.337 -6.682 1.00 0.00 C ATOM 555 SG CYS A 60 6.489 0.590 -7.314 1.00 0.00 S ATOM 0 H CYS A 60 7.393 2.066 -4.184 1.00 0.00 H new ATOM 0 HA CYS A 60 8.669 2.066 -6.914 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.857 2.514 -5.893 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.381 3.057 -7.474 1.00 0.00 H new ATOM 557 N SER A 61 7.908 4.774 -6.858 1.00 0.00 N ATOM 558 CA SER A 61 8.271 6.204 -6.923 1.00 0.00 C ATOM 559 C SER A 61 8.284 6.836 -8.309 1.00 0.00 C ATOM 560 O SER A 61 9.152 7.612 -8.708 1.00 0.00 O ATOM 561 CB SER A 61 9.688 6.356 -6.475 1.00 0.00 C ATOM 562 OG SER A 61 10.758 5.731 -7.149 1.00 0.00 O ATOM 0 H SER A 61 7.253 4.492 -7.587 1.00 0.00 H new ATOM 0 HA SER A 61 7.507 6.689 -6.315 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.902 7.425 -6.469 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.728 6.017 -5.440 1.00 0.00 H new ATOM 0 HG SER A 61 11.601 5.955 -6.703 1.00 0.00 H new ATOM 565 N THR A 62 7.268 6.478 -9.054 1.00 0.00 N ATOM 566 CA THR A 62 7.186 6.957 -10.446 1.00 0.00 C ATOM 567 C THR A 62 5.800 7.529 -10.679 1.00 0.00 C ATOM 568 O THR A 62 5.256 7.261 -11.741 1.00 0.00 O ATOM 569 CB THR A 62 7.549 5.825 -11.440 1.00 0.00 C ATOM 570 OG1 THR A 62 8.916 5.499 -11.233 1.00 0.00 O ATOM 571 CG2 THR A 62 7.426 6.117 -12.946 1.00 0.00 C ATOM 0 H THR A 62 6.501 5.878 -8.751 1.00 0.00 H new ATOM 0 HA THR A 62 7.914 7.749 -10.620 1.00 0.00 H new ATOM 0 HB THR A 62 6.818 5.046 -11.224 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.178 4.782 -11.848 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.713 5.232 -13.513 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.395 6.380 -13.183 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.082 6.946 -13.211 1.00 0.00 H new ATOM 574 N ASP A 63 5.202 8.165 -9.664 1.00 0.00 N ATOM 575 CA ASP A 63 3.826 8.714 -9.711 1.00 0.00 C ATOM 576 C ASP A 63 2.898 7.853 -8.862 1.00 0.00 C ATOM 577 O ASP A 63 1.792 8.280 -8.612 1.00 0.00 O ATOM 578 CB ASP A 63 3.202 8.737 -11.114 1.00 0.00 C ATOM 579 CG ASP A 63 1.990 9.581 -11.342 1.00 0.00 C ATOM 580 OD1 ASP A 63 0.904 9.043 -11.047 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.224 10.691 -11.855 1.00 0.00 O ATOM 0 H ASP A 63 5.663 8.319 -8.767 1.00 0.00 H new ATOM 0 HA ASP A 63 3.923 9.738 -9.350 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.971 9.065 -11.813 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.946 7.711 -11.380 1.00 0.00 H new ATOM 583 N LYS A 64 3.211 6.576 -8.694 1.00 0.00 N ATOM 584 CA LYS A 64 2.367 5.647 -7.925 1.00 0.00 C ATOM 585 C LYS A 64 2.869 4.246 -8.163 1.00 0.00 C ATOM 586 O LYS A 64 3.755 4.077 -9.008 1.00 0.00 O ATOM 587 CB LYS A 64 0.945 5.667 -8.456 1.00 0.00 C ATOM 588 CG LYS A 64 -0.044 5.071 -7.501 1.00 0.00 C ATOM 589 CD LYS A 64 -1.316 5.318 -8.266 1.00 0.00 C ATOM 590 CE LYS A 64 -2.163 4.237 -7.692 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.615 4.227 -7.853 1.00 0.00 N ATOM 0 H LYS A 64 4.052 6.148 -9.082 1.00 0.00 H new ATOM 0 HA LYS A 64 2.398 5.938 -6.875 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.658 6.696 -8.673 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.907 5.120 -9.398 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.136 4.011 -7.320 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.038 5.566 -6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.726 6.312 -8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.183 5.218 -9.343 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.794 3.297 -8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.965 4.217 -6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.059 3.884 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.948 5.191 -8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.873 3.599 -8.641 1.00 0.00 H new ATOM 596 N CYS A 65 2.376 3.349 -7.308 1.00 0.00 N ATOM 597 CA CYS A 65 2.583 1.901 -7.391 1.00 0.00 C ATOM 598 C CYS A 65 2.260 1.240 -6.060 1.00 0.00 C ATOM 599 O CYS A 65 3.058 0.554 -5.420 1.00 0.00 O ATOM 600 CB CYS A 65 4.033 1.687 -7.678 1.00 0.00 C ATOM 601 SG CYS A 65 4.653 0.017 -7.891 1.00 0.00 S ATOM 0 H CYS A 65 1.801 3.620 -6.510 1.00 0.00 H new ATOM 0 HA CYS A 65 1.941 1.474 -8.161 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.272 2.243 -8.585 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.598 2.144 -6.866 1.00 0.00 H new ATOM 603 N ASN A 66 1.111 1.671 -5.595 1.00 0.00 N ATOM 604 CA ASN A 66 0.529 1.070 -4.418 1.00 0.00 C ATOM 605 C ASN A 66 -0.994 1.032 -4.499 1.00 0.00 C ATOM 606 O ASN A 66 -1.667 1.311 -3.533 1.00 0.00 O ATOM 607 CB ASN A 66 1.120 1.805 -3.242 1.00 0.00 C ATOM 608 CG ASN A 66 0.723 3.244 -3.166 1.00 0.00 C ATOM 609 OD1 ASN A 66 1.545 3.977 -3.586 1.00 0.00 O ATOM 610 ND2 ASN A 66 -0.475 3.636 -2.819 1.00 0.00 N ATOM 0 H ASN A 66 0.565 2.427 -6.008 1.00 0.00 H new ATOM 0 HA ASN A 66 0.773 0.013 -4.312 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.815 1.305 -2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.207 1.740 -3.294 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -0.735 4.618 -2.906 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -1.149 2.960 -2.461 1.00 0.00 H new ATOM 614 N PRO A 67 -1.551 0.625 -5.628 1.00 0.00 N ATOM 615 CA PRO A 67 -2.985 0.621 -5.826 1.00 0.00 C ATOM 616 C PRO A 67 -3.688 -0.349 -4.893 1.00 0.00 C ATOM 617 O PRO A 67 -3.310 -0.474 -3.721 1.00 0.00 O ATOM 618 CB PRO A 67 -3.225 0.569 -7.324 1.00 0.00 C ATOM 619 CG PRO A 67 -2.071 -0.324 -7.744 1.00 0.00 C ATOM 620 CD PRO A 67 -0.919 0.026 -6.809 1.00 0.00 C ATOM 0 HA PRO A 67 -3.488 1.533 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.196 0.142 -7.576 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.180 1.554 -7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.339 -1.377 -7.658 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.798 -0.148 -8.785 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.345 -0.861 -6.541 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.226 0.723 -7.281 1.00 0.00 H new ATOM 621 N HIS A 68 -4.820 -0.810 -5.372 1.00 0.00 N ATOM 622 CA HIS A 68 -5.592 -1.847 -4.688 1.00 0.00 C ATOM 623 C HIS A 68 -6.911 -2.055 -5.430 1.00 0.00 C ATOM 624 O HIS A 68 -7.661 -1.095 -5.591 1.00 0.00 O ATOM 625 CB HIS A 68 -5.807 -1.431 -3.233 1.00 0.00 C ATOM 626 CG HIS A 68 -6.638 -2.341 -2.375 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.776 -1.840 -1.888 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.716 -3.635 -2.428 1.00 0.00 C ATOM 629 CE1 HIS A 68 -8.622 -2.828 -1.824 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.966 -3.911 -2.097 1.00 0.00 N ATOM 0 H HIS A 68 -5.239 -0.485 -6.243 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.057 -2.797 -4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.829 -1.325 -2.764 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.272 -0.445 -3.229 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -7.949 -0.872 -1.618 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.933 -4.333 -2.686 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.673 -2.758 -1.588 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.361 -4.851 -2.061 1.00 0.00 H new ATOM 633 N PRO A 69 -7.101 -3.286 -5.903 1.00 0.00 N ATOM 634 CA PRO A 69 -8.324 -3.675 -6.628 1.00 0.00 C ATOM 635 C PRO A 69 -9.483 -3.759 -5.640 1.00 0.00 C ATOM 636 O PRO A 69 -9.339 -3.271 -4.534 1.00 0.00 O ATOM 637 CB PRO A 69 -7.957 -5.027 -7.235 1.00 0.00 C ATOM 638 CG PRO A 69 -6.968 -5.639 -6.243 1.00 0.00 C ATOM 639 CD PRO A 69 -6.183 -4.435 -5.737 1.00 0.00 C ATOM 0 HA PRO A 69 -8.646 -2.973 -7.398 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.837 -5.658 -7.358 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.508 -4.910 -8.221 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.481 -6.154 -5.431 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.317 -6.370 -6.724 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.893 -4.562 -4.694 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.265 -4.293 -6.308 1.00 0.00 H new ATOM 640 N LYS A 70 -10.594 -4.370 -6.063 1.00 0.00 N ATOM 641 CA LYS A 70 -11.790 -4.596 -5.237 1.00 0.00 C ATOM 642 C LYS A 70 -12.264 -3.267 -4.646 1.00 0.00 C ATOM 643 O LYS A 70 -13.010 -2.534 -5.290 1.00 0.00 O ATOM 644 CB LYS A 70 -11.503 -5.648 -4.157 1.00 0.00 C ATOM 645 CG LYS A 70 -12.816 -5.974 -3.462 1.00 0.00 C ATOM 646 CD LYS A 70 -12.573 -6.830 -2.243 1.00 0.00 C ATOM 647 CE LYS A 70 -13.936 -7.170 -1.640 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.745 -7.929 -0.414 1.00 0.00 N ATOM 0 H LYS A 70 -10.692 -4.731 -7.012 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.597 -4.990 -5.855 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.074 -6.545 -4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.775 -5.269 -3.439 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.319 -5.052 -3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.480 -6.495 -4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.036 -7.739 -2.514 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.955 -6.299 -1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.492 -6.256 -1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.527 -7.748 -2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.671 -8.205 -0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.186 -8.782 -0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -13.241 -7.343 0.282 1.00 0.00 H new ATOM 653 N GLN A 71 -11.721 -2.924 -3.475 1.00 0.00 N ATOM 654 CA GLN A 71 -11.989 -1.638 -2.850 1.00 0.00 C ATOM 655 C GLN A 71 -13.473 -1.620 -2.470 1.00 0.00 C ATOM 656 O GLN A 71 -14.068 -2.658 -2.183 1.00 0.00 O ATOM 657 CB GLN A 71 -11.595 -0.449 -3.749 1.00 0.00 C ATOM 658 CG GLN A 71 -10.089 -0.283 -3.918 1.00 0.00 C ATOM 659 CD GLN A 71 -9.411 0.296 -2.676 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.131 0.540 -2.780 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -9.950 0.434 -1.589 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.092 -3.525 -2.944 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.373 -1.520 -1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.050 -0.581 -4.731 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.008 0.467 -3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.646 -1.251 -4.150 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.894 0.369 -4.770 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.948 0.249 -1.487 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.402 0.735 -0.783 1.00 0.00 H new ATOM 665 N ARG A 72 -13.931 -0.415 -2.188 1.00 0.00 N ATOM 666 CA ARG A 72 -15.325 -0.174 -1.819 1.00 0.00 C ATOM 667 C ARG A 72 -15.784 1.110 -2.510 1.00 0.00 C ATOM 668 O ARG A 72 -15.219 2.189 -2.303 1.00 0.00 O ATOM 669 CB ARG A 72 -15.618 -0.059 -0.320 1.00 0.00 C ATOM 670 CG ARG A 72 -14.935 1.170 0.289 1.00 0.00 C ATOM 671 CD ARG A 72 -15.314 1.324 1.731 1.00 0.00 C ATOM 672 NE ARG A 72 -14.874 2.655 2.160 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.949 3.058 3.420 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.430 2.252 4.360 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.564 4.278 3.741 1.00 0.00 N ATOM 0 H ARG A 72 -13.354 0.426 -2.206 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.871 -1.060 -2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -16.695 0.005 -0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.274 -0.959 0.190 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -13.853 1.073 0.200 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.221 2.064 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.391 1.216 1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -14.842 0.550 2.337 1.00 0.00 H new ATOM 0 HE ARG A 72 -14.496 3.295 1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.746 1.314 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.484 2.571 5.327 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.210 4.907 3.020 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -14.620 4.592 4.710 1.00 0.00 H new ATOM 682 N PRO A 73 -16.874 0.982 -3.237 1.00 0.00 N ATOM 683 CA PRO A 73 -17.508 2.142 -3.882 1.00 0.00 C ATOM 684 C PRO A 73 -18.305 2.982 -2.869 1.00 0.00 C ATOM 685 O PRO A 73 -19.404 3.451 -3.166 1.00 0.00 O ATOM 686 CB PRO A 73 -18.342 1.491 -4.984 1.00 0.00 C ATOM 687 CG PRO A 73 -18.757 0.139 -4.400 1.00 0.00 C ATOM 688 CD PRO A 73 -17.551 -0.289 -3.577 1.00 0.00 C ATOM 0 HA PRO A 73 -16.814 2.875 -4.294 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.211 2.099 -5.236 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.763 1.368 -5.900 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.651 0.228 -3.783 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.982 -0.583 -5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.853 -0.832 -2.681 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.896 -0.950 -4.145 1.00 0.00 H new ATOM 689 N GLY A 74 -17.734 3.162 -1.668 1.00 0.00 N ATOM 690 CA GLY A 74 -18.405 3.867 -0.560 1.00 0.00 C ATOM 691 C GLY A 74 -17.819 3.525 0.816 1.00 0.00 C ATOM 692 O GLY A 74 -16.946 4.309 1.241 1.00 0.00 O ATOM 693 OXT GLY A 74 -18.221 2.469 1.352 1.00 99.99 O ATOM 0 H GLY A 74 -16.799 2.826 -1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.329 4.942 -0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.466 3.617 -0.568 1.00 0.00 H new