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+ -118:sc= -14.3! (180deg=-18.9!) USER MOD Set 1.2: A 68 HIS : no HD1:sc= -15.5! C(o=-41!,f=-54!) USER MOD Set 1.3: A 71 GLN : amide:sc= -11.1! C(o=-41!,f=-38!) USER MOD Set 2.1: A 24 TYR OH : rot -119:sc= -3.24! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 151:sc= -1.61 (180deg=-3.83!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 158:sc= -7.48! (180deg=-9.94!) USER MOD Set 3.1: A 5 THR OG1 : rot 8:sc= 0.81 USER MOD Set 3.2: A 64 LYS NZ :NH3+ -105:sc= -27.9! (180deg=-20.7!) USER MOD Set 3.3: A 66 ASN : amide:sc= -24.3! C(o=-51!,f=-37!) USER MOD Single : A 4 HIS : no HE2:sc= -7.08! C(o=-7.1!,f=-5.6!) USER MOD Single : A 6 THR OG1 : rot 97:sc= 0.306 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 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -80:sc= 1 USER MOD Single : A 27 MET CE :methyl -155:sc= -0.47 (180deg=-2.29!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.347 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 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 100:sc= -1.08 USER MOD Single : A 58 THR OG1 : rot -125:sc= 0.867 USER MOD Single : A 61 SER OG : rot -68:sc= -0.0616 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ -132:sc= -19.5! (180deg=-23.4!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 4.312 11.675 -4.288 1.00 0.00 N ATOM 13 CA VAL A 2 4.944 10.370 -4.321 1.00 0.00 C ATOM 14 C VAL A 2 4.082 9.325 -5.015 1.00 0.00 C ATOM 15 O VAL A 2 4.488 8.976 -6.091 1.00 0.00 O ATOM 16 CB VAL A 2 5.459 9.941 -2.965 1.00 0.00 C ATOM 17 CG1 VAL A 2 6.323 10.899 -2.224 1.00 0.00 C ATOM 18 CG2 VAL A 2 4.288 9.745 -2.126 1.00 0.00 C ATOM 0 HA VAL A 2 5.834 10.465 -4.944 1.00 0.00 H new ATOM 0 HB VAL A 2 6.081 9.068 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.618 10.461 -1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.213 11.118 -2.814 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.772 11.822 -2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.602 9.433 -1.130 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.731 10.679 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.652 8.976 -2.563 1.00 0.00 H new ATOM 20 N CYS A 3 3.076 8.796 -4.329 1.00 0.00 N ATOM 21 CA CYS A 3 2.158 7.757 -4.735 1.00 0.00 C ATOM 22 C CYS A 3 0.799 8.386 -4.584 1.00 0.00 C ATOM 23 O CYS A 3 0.504 9.061 -3.623 1.00 0.00 O ATOM 24 CB CYS A 3 2.236 6.513 -3.857 1.00 0.00 C ATOM 25 SG CYS A 3 1.502 6.638 -2.173 1.00 0.00 S ATOM 0 H CYS A 3 2.869 9.120 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 3 2.386 7.418 -5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.743 5.695 -4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.285 6.237 -3.751 1.00 0.00 H new ATOM 27 N HIS A 4 -0.076 7.944 -5.428 1.00 0.00 N ATOM 28 CA HIS A 4 -1.451 8.429 -5.439 1.00 0.00 C ATOM 29 C HIS A 4 -2.426 7.285 -5.223 1.00 0.00 C ATOM 30 O HIS A 4 -3.228 6.956 -6.098 1.00 0.00 O ATOM 31 CB HIS A 4 -1.756 9.157 -6.751 1.00 0.00 C ATOM 32 CG HIS A 4 -0.923 10.411 -6.997 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.099 10.472 -7.825 1.00 0.00 N ATOM 34 CD2 HIS A 4 -1.088 11.629 -6.500 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.580 11.708 -7.820 1.00 0.00 C ATOM 36 NE2 HIS A 4 -0.157 12.434 -6.993 1.00 0.00 N ATOM 0 H HIS A 4 0.125 7.237 -6.135 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.569 9.137 -4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.599 8.465 -7.579 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.811 9.431 -6.761 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.461 9.696 -8.379 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.860 11.920 -5.803 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.426 12.061 -8.391 1.00 0.00 H new ATOM 39 N THR A 5 -2.219 6.506 -4.177 1.00 0.00 N ATOM 40 CA THR A 5 -3.302 5.595 -3.705 1.00 0.00 C ATOM 41 C THR A 5 -3.168 5.336 -2.300 1.00 0.00 C ATOM 42 O THR A 5 -2.735 6.352 -1.867 1.00 0.00 O ATOM 43 CB THR A 5 -3.252 4.240 -4.381 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.773 4.447 -5.613 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.012 2.989 -4.025 1.00 0.00 C ATOM 0 H THR A 5 -1.353 6.468 -3.640 1.00 0.00 H new ATOM 0 HA THR A 5 -4.236 6.104 -3.942 1.00 0.00 H new ATOM 0 HB THR A 5 -2.220 3.997 -4.126 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.908 5.407 -5.754 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.742 2.190 -4.716 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.762 2.689 -3.007 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.083 3.182 -4.094 1.00 0.00 H new ATOM 48 N THR A 6 -3.716 4.162 -1.651 1.00 0.00 N ATOM 49 CA THR A 6 -3.841 3.658 -0.378 1.00 0.00 C ATOM 50 C THR A 6 -2.667 4.311 0.366 1.00 0.00 C ATOM 51 O THR A 6 -2.420 5.434 0.086 1.00 0.00 O ATOM 52 CB THR A 6 -3.775 2.098 -0.173 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.462 1.215 -1.042 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.059 1.661 1.254 1.00 0.00 C ATOM 0 H THR A 6 -4.146 3.479 -2.275 1.00 0.00 H new ATOM 0 HA THR A 6 -4.849 3.881 -0.028 1.00 0.00 H new ATOM 0 HB THR A 6 -2.730 1.981 -0.460 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.843 0.881 -1.725 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.996 0.575 1.321 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.326 2.109 1.924 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.059 1.985 1.542 1.00 0.00 H new ATOM 57 N ALA A 7 -2.331 3.969 1.548 1.00 0.00 N ATOM 58 CA ALA A 7 -1.415 4.785 2.408 1.00 0.00 C ATOM 59 C ALA A 7 -2.137 5.221 3.636 1.00 0.00 C ATOM 60 O ALA A 7 -2.437 6.411 3.722 1.00 0.00 O ATOM 61 CB ALA A 7 -0.609 6.001 1.814 1.00 0.00 C ATOM 0 H ALA A 7 -2.661 3.114 1.996 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.611 4.070 2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.006 6.457 2.600 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.043 5.650 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.305 6.739 1.416 1.00 0.00 H new ATOM 63 N THR A 8 -2.551 4.254 4.457 1.00 0.00 N ATOM 64 CA THR A 8 -3.360 4.582 5.654 1.00 0.00 C ATOM 65 C THR A 8 -4.802 4.748 5.201 1.00 0.00 C ATOM 66 O THR A 8 -5.266 5.888 5.088 1.00 0.00 O ATOM 67 CB THR A 8 -2.895 5.917 6.291 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.569 5.755 6.751 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.756 6.558 7.384 1.00 0.00 C ATOM 0 H THR A 8 -2.352 3.262 4.330 1.00 0.00 H new ATOM 0 HA THR A 8 -3.251 3.787 6.392 1.00 0.00 H new ATOM 0 HB THR A 8 -2.994 6.637 5.479 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.259 6.592 7.156 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.288 7.483 7.720 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.747 6.776 6.985 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.847 5.871 8.225 1.00 0.00 H new ATOM 72 N SER A 9 -5.418 3.622 4.801 1.00 0.00 N ATOM 73 CA SER A 9 -6.846 3.554 4.425 1.00 0.00 C ATOM 74 C SER A 9 -7.077 3.638 2.891 1.00 0.00 C ATOM 75 O SER A 9 -6.227 3.143 2.147 1.00 0.00 O ATOM 76 CB SER A 9 -7.596 4.626 5.239 1.00 0.00 C ATOM 77 OG SER A 9 -7.748 4.461 6.617 1.00 0.00 O ATOM 0 H SER A 9 -4.938 2.725 4.728 1.00 0.00 H new ATOM 0 HA SER A 9 -7.253 2.575 4.677 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.085 5.575 5.078 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.593 4.724 4.810 1.00 0.00 H new ATOM 0 HG SER A 9 -8.242 5.223 6.985 1.00 0.00 H new ATOM 80 N PRO A 10 -8.204 4.168 2.374 1.00 0.00 N ATOM 81 CA PRO A 10 -8.420 4.348 0.933 1.00 0.00 C ATOM 82 C PRO A 10 -7.595 5.496 0.347 1.00 0.00 C ATOM 83 O PRO A 10 -7.455 5.593 -0.870 1.00 0.00 O ATOM 84 CB PRO A 10 -9.927 4.610 0.827 1.00 0.00 C ATOM 85 CG PRO A 10 -10.293 5.364 2.096 1.00 0.00 C ATOM 86 CD PRO A 10 -9.499 4.491 3.028 1.00 0.00 C ATOM 0 HA PRO A 10 -8.098 3.480 0.358 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.163 5.197 -0.061 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.484 3.676 0.750 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.968 6.404 2.092 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.362 5.365 2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.329 5.003 3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.049 3.577 3.254 1.00 0.00 H new ATOM 87 N ILE A 11 -7.182 6.427 1.210 1.00 0.00 N ATOM 88 CA ILE A 11 -6.341 7.578 0.803 1.00 0.00 C ATOM 89 C ILE A 11 -7.157 8.322 -0.231 1.00 0.00 C ATOM 90 O ILE A 11 -8.375 8.264 -0.214 1.00 0.00 O ATOM 91 CB ILE A 11 -4.940 7.128 0.321 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.253 6.841 1.616 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.950 8.159 -0.235 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.746 5.547 2.211 1.00 0.00 C ATOM 0 H ILE A 11 -7.413 6.414 2.203 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.108 8.242 1.635 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.132 6.391 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.176 6.786 1.457 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.430 7.658 2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.025 7.658 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.384 8.646 -1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.737 8.907 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.231 5.360 3.153 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.819 5.615 2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.545 4.729 1.519 1.00 0.00 H new ATOM 96 N SER A 12 -6.445 9.005 -1.095 1.00 0.00 N ATOM 97 CA SER A 12 -7.023 9.764 -2.194 1.00 0.00 C ATOM 98 C SER A 12 -5.911 10.433 -2.982 1.00 0.00 C ATOM 99 O SER A 12 -6.080 11.595 -3.352 1.00 0.00 O ATOM 100 CB SER A 12 -7.925 10.844 -1.591 1.00 0.00 C ATOM 101 OG SER A 12 -7.133 11.710 -0.767 1.00 0.00 O ATOM 0 H SER A 12 -5.427 9.054 -1.059 1.00 0.00 H new ATOM 0 HA SER A 12 -7.590 9.109 -2.855 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.408 11.416 -2.383 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.718 10.385 -1.001 1.00 0.00 H new ATOM 0 HG SER A 12 -7.704 12.405 -0.379 1.00 0.00 H new ATOM 104 N ALA A 13 -4.770 9.757 -3.118 1.00 0.00 N ATOM 105 CA ALA A 13 -3.639 10.304 -3.868 1.00 0.00 C ATOM 106 C ALA A 13 -2.672 10.902 -2.887 1.00 0.00 C ATOM 107 O ALA A 13 -1.537 10.851 -3.319 1.00 0.00 O ATOM 108 CB ALA A 13 -3.897 11.357 -4.961 1.00 0.00 C ATOM 0 H ALA A 13 -4.605 8.833 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.277 9.439 -4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.950 11.651 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.549 10.935 -5.726 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.375 12.231 -4.519 1.00 0.00 H new ATOM 110 N VAL A 14 -3.106 11.321 -1.691 1.00 0.00 N ATOM 111 CA VAL A 14 -2.285 11.868 -0.583 1.00 0.00 C ATOM 112 C VAL A 14 -0.848 11.987 -1.005 1.00 0.00 C ATOM 113 O VAL A 14 -0.469 13.144 -1.188 1.00 0.00 O ATOM 114 CB VAL A 14 -2.374 11.084 0.737 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.309 11.482 1.775 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.743 11.363 1.347 1.00 0.00 C ATOM 0 H VAL A 14 -4.096 11.289 -1.449 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.709 12.850 -0.375 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.210 10.033 0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.439 10.884 2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.315 11.306 1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.417 12.538 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.840 10.820 2.287 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.848 12.432 1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.522 11.036 0.658 1.00 0.00 H new ATOM 118 N THR A 15 -0.215 10.834 -1.129 1.00 0.00 N ATOM 119 CA THR A 15 1.147 10.705 -1.644 1.00 0.00 C ATOM 120 C THR A 15 2.013 10.663 -0.416 1.00 0.00 C ATOM 121 O THR A 15 3.065 11.284 -0.341 1.00 0.00 O ATOM 122 CB THR A 15 1.676 11.806 -2.600 1.00 0.00 C ATOM 123 OG1 THR A 15 1.984 13.004 -1.894 1.00 0.00 O ATOM 124 CG2 THR A 15 0.878 12.121 -3.855 1.00 0.00 C ATOM 0 H THR A 15 -0.636 9.942 -0.871 1.00 0.00 H new ATOM 0 HA THR A 15 1.164 9.820 -2.280 1.00 0.00 H new ATOM 0 HB THR A 15 2.576 11.337 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.159 13.507 -1.727 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.378 12.911 -4.416 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.805 11.227 -4.474 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.123 12.452 -3.576 1.00 0.00 H new ATOM 127 N CYS A 16 1.487 10.040 0.633 1.00 0.00 N ATOM 128 CA CYS A 16 2.237 9.862 1.859 1.00 0.00 C ATOM 129 C CYS A 16 2.973 11.175 2.234 1.00 0.00 C ATOM 130 O CYS A 16 2.446 12.257 1.922 1.00 0.00 O ATOM 131 CB CYS A 16 3.040 8.699 1.344 1.00 0.00 C ATOM 132 SG CYS A 16 4.673 9.132 0.655 1.00 0.00 S ATOM 0 H CYS A 16 0.544 9.652 0.653 1.00 0.00 H new ATOM 0 HA CYS A 16 1.744 9.665 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.183 7.987 2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.461 8.190 0.573 1.00 0.00 H new ATOM 174 N LEU A 22 7.227 8.393 -4.714 1.00 0.00 N ATOM 175 CA LEU A 22 7.454 7.144 -3.952 1.00 0.00 C ATOM 176 C LEU A 22 6.226 6.794 -3.146 1.00 0.00 C ATOM 177 O LEU A 22 5.165 7.317 -3.388 1.00 0.00 O ATOM 178 CB LEU A 22 8.636 7.221 -2.975 1.00 0.00 C ATOM 179 CG LEU A 22 9.434 5.946 -2.909 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.932 6.216 -2.849 1.00 0.00 C ATOM 181 CD2 LEU A 22 9.071 5.299 -1.608 1.00 0.00 C ATOM 0 HA LEU A 22 7.679 6.386 -4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.293 8.038 -3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.261 7.460 -1.980 1.00 0.00 H new ATOM 0 HG LEU A 22 9.219 5.342 -3.791 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.471 5.270 -2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.239 6.765 -3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.160 6.807 -1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.621 4.364 -1.501 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.327 5.967 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.000 5.095 -1.589 1.00 0.00 H new ATOM 183 N CYS A 23 6.376 5.791 -2.312 1.00 0.00 N ATOM 184 CA CYS A 23 5.355 5.238 -1.446 1.00 0.00 C ATOM 185 C CYS A 23 5.643 3.846 -1.017 1.00 0.00 C ATOM 186 O CYS A 23 5.270 2.948 -1.760 1.00 0.00 O ATOM 187 CB CYS A 23 3.978 5.214 -2.062 1.00 0.00 C ATOM 188 SG CYS A 23 2.603 5.477 -0.910 1.00 0.00 S ATOM 0 H CYS A 23 7.269 5.308 -2.213 1.00 0.00 H new ATOM 0 HA CYS A 23 5.372 5.917 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.932 5.980 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.837 4.253 -2.556 1.00 0.00 H new ATOM 190 N TYR A 24 6.218 3.696 0.168 1.00 0.00 N ATOM 191 CA TYR A 24 6.512 2.328 0.635 1.00 0.00 C ATOM 192 C TYR A 24 5.331 1.329 0.478 1.00 0.00 C ATOM 193 O TYR A 24 4.322 1.247 1.150 1.00 0.00 O ATOM 194 CB TYR A 24 7.110 2.422 2.050 1.00 0.00 C ATOM 195 CG TYR A 24 6.186 2.115 3.224 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.832 2.326 3.170 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.644 1.325 4.245 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.891 1.583 3.854 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.706 0.770 5.087 1.00 0.00 C ATOM 200 CZ TYR A 24 4.350 0.798 4.868 1.00 0.00 C ATOM 201 OH TYR A 24 3.459 0.290 5.739 1.00 0.00 O ATOM 0 H TYR A 24 6.482 4.451 0.801 1.00 0.00 H new ATOM 0 HA TYR A 24 7.257 1.876 -0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.959 1.741 2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.501 3.430 2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.476 3.133 2.547 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.700 1.144 4.384 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.843 1.622 3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.061 0.279 5.981 1.00 0.00 H new ATOM 0 HH TYR A 24 3.660 0.617 6.641 1.00 0.00 H new ATOM 208 N ARG A 25 5.254 0.566 -0.573 1.00 0.00 N ATOM 209 CA ARG A 25 4.084 -0.312 -0.635 1.00 0.00 C ATOM 210 C ARG A 25 4.297 -1.568 0.198 1.00 0.00 C ATOM 211 O ARG A 25 5.358 -2.166 0.107 1.00 0.00 O ATOM 212 CB ARG A 25 3.515 -0.369 -2.023 1.00 0.00 C ATOM 213 CG ARG A 25 2.414 -1.413 -2.084 1.00 0.00 C ATOM 214 CD ARG A 25 2.084 -1.635 -3.546 1.00 0.00 C ATOM 215 NE ARG A 25 2.818 -2.803 -4.034 1.00 0.00 N ATOM 216 CZ ARG A 25 2.453 -4.060 -3.818 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.372 -4.345 -3.102 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.180 -5.040 -4.324 1.00 0.00 N ATOM 0 H ARG A 25 5.916 0.518 -1.347 1.00 0.00 H new ATOM 0 HA ARG A 25 3.217 0.096 -0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.120 0.607 -2.304 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.300 -0.613 -2.738 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.740 -2.343 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.533 -1.075 -1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.012 -1.787 -3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.351 -0.754 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 25 3.666 -2.640 -4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.808 -3.592 -2.708 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.106 -5.317 -2.946 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.012 -4.826 -4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.909 -6.010 -4.165 1.00 0.00 H new ATOM 225 N LYS A 26 3.389 -1.824 1.126 1.00 0.00 N ATOM 226 CA LYS A 26 3.498 -3.060 1.907 1.00 0.00 C ATOM 227 C LYS A 26 2.098 -3.569 2.176 1.00 0.00 C ATOM 228 O LYS A 26 1.261 -2.712 2.397 1.00 0.00 O ATOM 229 CB LYS A 26 4.201 -2.763 3.225 1.00 0.00 C ATOM 230 CG LYS A 26 4.449 -4.133 3.839 1.00 0.00 C ATOM 231 CD LYS A 26 5.115 -4.046 5.174 1.00 0.00 C ATOM 232 CE LYS A 26 5.557 -5.269 5.954 1.00 0.00 C ATOM 233 NZ LYS A 26 6.041 -4.867 7.289 1.00 0.00 N ATOM 0 H LYS A 26 2.596 -1.225 1.356 1.00 0.00 H new ATOM 0 HA LYS A 26 4.072 -3.809 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.135 -2.225 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.583 -2.143 3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.500 -4.659 3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.069 -4.724 3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.002 -3.427 5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.437 -3.492 5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.726 -5.967 6.054 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.347 -5.790 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.879 -5.641 7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.058 -4.657 7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.527 -4.019 7.604 1.00 0.00 H new ATOM 238 N MET A 27 1.942 -4.874 2.370 1.00 0.00 N ATOM 239 CA MET A 27 0.674 -5.581 2.629 1.00 0.00 C ATOM 240 C MET A 27 -0.132 -5.732 1.360 1.00 0.00 C ATOM 241 O MET A 27 0.255 -5.185 0.332 1.00 0.00 O ATOM 242 CB MET A 27 -0.179 -4.850 3.648 1.00 0.00 C ATOM 243 CG MET A 27 0.610 -4.854 4.931 1.00 0.00 C ATOM 244 SD MET A 27 0.585 -6.440 5.799 1.00 0.00 S ATOM 245 CE MET A 27 -1.167 -6.469 6.111 1.00 0.00 C ATOM 0 H MET A 27 2.738 -5.512 2.351 1.00 0.00 H new ATOM 0 HA MET A 27 0.943 -6.562 3.020 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.388 -3.831 3.322 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.140 -5.346 3.780 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.644 -4.587 4.712 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.215 -4.083 5.592 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.371 -7.090 6.984 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.520 -5.455 6.297 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.684 -6.880 5.244 1.00 0.00 H new ATOM 247 N TRP A 28 -1.208 -6.504 1.486 1.00 0.00 N ATOM 248 CA TRP A 28 -2.094 -6.849 0.355 1.00 0.00 C ATOM 249 C TRP A 28 -2.978 -8.039 0.686 1.00 0.00 C ATOM 250 O TRP A 28 -4.185 -8.039 0.482 1.00 0.00 O ATOM 251 CB TRP A 28 -1.281 -7.148 -0.910 1.00 0.00 C ATOM 252 CG TRP A 28 -2.102 -7.465 -2.140 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.724 -6.623 -2.952 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.309 -8.751 -2.596 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.307 -7.341 -3.926 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.077 -8.625 -3.728 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.926 -9.987 -2.115 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.494 -9.767 -4.415 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.294 -11.122 -2.829 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.072 -11.009 -3.972 1.00 0.00 C ATOM 0 H TRP A 28 -1.499 -6.914 2.374 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.731 -5.984 0.171 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.647 -6.289 -1.127 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.619 -7.990 -0.707 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.757 -5.548 -2.849 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.845 -6.953 -4.701 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.353 -10.071 -1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.136 -9.683 -5.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.973 -12.096 -2.492 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.351 -11.897 -4.520 1.00 0.00 H new ATOM 268 N CYS A 29 -2.352 -8.970 1.368 1.00 0.00 N ATOM 269 CA CYS A 29 -2.986 -10.230 1.706 1.00 0.00 C ATOM 270 C CYS A 29 -2.982 -10.273 3.222 1.00 0.00 C ATOM 271 O CYS A 29 -2.420 -11.240 3.724 1.00 0.00 O ATOM 272 CB CYS A 29 -2.201 -11.412 1.105 1.00 0.00 C ATOM 273 SG CYS A 29 -3.195 -12.894 1.428 1.00 0.00 S ATOM 0 H CYS A 29 -1.393 -8.879 1.704 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.997 -10.308 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.046 -11.273 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.215 -11.497 1.562 1.00 0.00 H new ATOM 275 N ASP A 30 -3.523 -9.235 3.878 1.00 0.00 N ATOM 276 CA ASP A 30 -3.674 -9.154 5.355 1.00 0.00 C ATOM 277 C ASP A 30 -2.695 -10.074 6.109 1.00 0.00 C ATOM 278 O ASP A 30 -1.569 -9.674 6.399 1.00 0.00 O ATOM 279 CB ASP A 30 -5.142 -9.436 5.729 1.00 0.00 C ATOM 280 CG ASP A 30 -5.714 -10.668 5.006 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.861 -10.621 3.769 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.833 -11.711 5.665 1.00 0.00 O ATOM 0 H ASP A 30 -3.877 -8.409 3.396 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.413 -8.144 5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.216 -9.586 6.806 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.748 -8.563 5.486 1.00 0.00 H new ATOM 284 N ALA A 31 -3.071 -11.351 6.160 1.00 0.00 N ATOM 285 CA ALA A 31 -2.226 -12.458 6.634 1.00 0.00 C ATOM 286 C ALA A 31 -2.982 -13.790 6.602 1.00 0.00 C ATOM 287 O ALA A 31 -2.470 -14.831 6.996 1.00 0.00 O ATOM 288 CB ALA A 31 -1.832 -12.176 8.078 1.00 0.00 C ATOM 0 H ALA A 31 -3.998 -11.658 5.865 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.355 -12.531 5.983 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.204 -12.986 8.449 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.280 -11.237 8.128 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.729 -12.102 8.692 1.00 0.00 H new ATOM 290 N PHE A 32 -4.236 -13.725 6.182 1.00 0.00 N ATOM 291 CA PHE A 32 -5.125 -14.879 6.131 1.00 0.00 C ATOM 292 C PHE A 32 -5.384 -15.325 4.708 1.00 0.00 C ATOM 293 O PHE A 32 -6.026 -16.362 4.562 1.00 0.00 O ATOM 294 CB PHE A 32 -6.445 -14.560 6.832 1.00 0.00 C ATOM 295 CG PHE A 32 -6.199 -14.499 8.333 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.065 -15.684 9.044 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.102 -13.271 8.973 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.826 -15.642 10.410 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.871 -13.231 10.342 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.733 -14.416 11.058 1.00 0.00 C ATOM 0 H PHE A 32 -4.672 -12.860 5.863 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.631 -15.700 6.650 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.842 -13.610 6.475 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.189 -15.323 6.602 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.146 -16.634 8.536 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.205 -12.354 8.411 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.713 -16.560 10.968 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.799 -12.281 10.850 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.553 -14.383 12.122 1.00 0.00 H new ATOM 307 N CYS A 33 -4.979 -14.498 3.728 1.00 0.00 N ATOM 308 CA CYS A 33 -5.170 -14.801 2.294 1.00 0.00 C ATOM 309 C CYS A 33 -6.516 -15.488 2.064 1.00 0.00 C ATOM 310 O CYS A 33 -6.601 -16.530 1.417 1.00 0.00 O ATOM 311 CB CYS A 33 -3.990 -15.632 1.734 1.00 0.00 C ATOM 312 SG CYS A 33 -2.388 -14.760 1.533 1.00 0.00 S ATOM 0 H CYS A 33 -4.514 -13.607 3.903 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.183 -13.861 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.832 -16.485 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.285 -16.030 0.763 1.00 0.00 H new ATOM 314 N SER A 34 -7.511 -15.004 2.807 1.00 0.00 N ATOM 315 CA SER A 34 -8.822 -15.660 2.844 1.00 0.00 C ATOM 316 C SER A 34 -9.689 -15.074 1.745 1.00 0.00 C ATOM 317 O SER A 34 -10.903 -15.011 1.929 1.00 0.00 O ATOM 318 CB SER A 34 -9.511 -15.456 4.198 1.00 0.00 C ATOM 319 OG SER A 34 -8.877 -16.251 5.192 1.00 0.00 O ATOM 0 H SER A 34 -7.438 -14.168 3.387 1.00 0.00 H new ATOM 0 HA SER A 34 -8.682 -16.731 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.470 -14.404 4.481 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.565 -15.725 4.123 1.00 0.00 H new ATOM 0 HG SER A 34 -7.936 -16.386 4.952 1.00 0.00 H new ATOM 322 N SER A 35 -9.032 -14.656 0.655 1.00 0.00 N ATOM 323 CA SER A 35 -9.649 -13.997 -0.512 1.00 0.00 C ATOM 324 C SER A 35 -9.606 -12.479 -0.341 1.00 0.00 C ATOM 325 O SER A 35 -8.964 -11.949 0.570 1.00 0.00 O ATOM 326 CB SER A 35 -11.097 -14.448 -0.781 1.00 0.00 C ATOM 327 OG SER A 35 -11.109 -15.855 -0.992 1.00 0.00 O ATOM 0 H SER A 35 -8.023 -14.769 0.554 1.00 0.00 H new ATOM 0 HA SER A 35 -9.061 -14.299 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.736 -14.188 0.063 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.497 -13.932 -1.654 1.00 0.00 H new ATOM 0 HG SER A 35 -12.027 -16.152 -1.162 1.00 0.00 H new ATOM 330 N ARG A 36 -10.346 -11.804 -1.222 1.00 0.00 N ATOM 331 CA ARG A 36 -10.448 -10.338 -1.219 1.00 0.00 C ATOM 332 C ARG A 36 -9.041 -9.723 -1.382 1.00 0.00 C ATOM 333 O ARG A 36 -8.257 -10.164 -2.220 1.00 0.00 O ATOM 334 CB ARG A 36 -11.135 -9.946 0.100 1.00 0.00 C ATOM 335 CG ARG A 36 -12.549 -10.514 0.247 1.00 0.00 C ATOM 336 CD ARG A 36 -13.191 -9.858 1.479 1.00 0.00 C ATOM 337 NE ARG A 36 -14.659 -9.944 1.397 1.00 0.00 N ATOM 338 CZ ARG A 36 -15.597 -9.110 0.900 1.00 0.00 C ATOM 339 NH1 ARG A 36 -15.375 -7.902 0.407 1.00 0.00 N ATOM 340 NH2 ARG A 36 -16.864 -9.475 0.951 1.00 0.00 N ATOM 0 H ARG A 36 -10.891 -12.254 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.040 -9.956 -2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.525 -10.292 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.180 -8.859 0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.138 -10.308 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.516 -11.597 0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.841 -10.351 2.386 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.884 -8.814 1.545 1.00 0.00 H new ATOM 0 HE ARG A 36 -15.042 -10.802 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.426 -7.528 0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.153 -7.345 0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -17.120 -10.373 1.361 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -17.588 -8.859 0.581 1.00 0.00 H new ATOM 347 N GLY A 37 -8.725 -8.802 -0.470 1.00 0.00 N ATOM 348 CA GLY A 37 -7.415 -8.148 -0.399 1.00 0.00 C ATOM 349 C GLY A 37 -7.617 -6.664 -0.598 1.00 0.00 C ATOM 350 O GLY A 37 -7.619 -6.320 -1.767 1.00 0.00 O ATOM 0 H GLY A 37 -9.377 -8.485 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.945 -8.342 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.749 -8.547 -1.164 1.00 0.00 H new ATOM 352 N LYS A 38 -7.944 -6.015 0.531 1.00 0.00 N ATOM 353 CA LYS A 38 -8.179 -4.570 0.717 1.00 0.00 C ATOM 354 C LYS A 38 -7.472 -3.943 1.928 1.00 0.00 C ATOM 355 O LYS A 38 -7.691 -2.808 2.348 1.00 0.00 O ATOM 356 CB LYS A 38 -9.697 -4.294 0.694 1.00 0.00 C ATOM 357 CG LYS A 38 -10.020 -2.804 0.861 1.00 0.00 C ATOM 358 CD LYS A 38 -11.365 -2.405 0.331 1.00 0.00 C ATOM 359 CE LYS A 38 -11.480 -0.932 0.669 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.808 -0.490 0.287 1.00 0.00 N ATOM 0 H LYS A 38 -8.061 -6.525 1.407 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.706 -4.061 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.115 -4.651 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.179 -4.860 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.968 -2.549 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.253 -2.218 0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.435 -2.573 -0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.163 -2.983 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.316 -0.771 1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.720 -0.358 0.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.732 0.244 -0.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.348 -1.297 -0.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.297 -0.100 1.118 1.00 0.00 H new ATOM 365 N VAL A 39 -6.610 -4.747 2.516 1.00 0.00 N ATOM 366 CA VAL A 39 -5.933 -4.355 3.756 1.00 0.00 C ATOM 367 C VAL A 39 -4.428 -4.319 3.494 1.00 0.00 C ATOM 368 O VAL A 39 -3.686 -5.244 3.827 1.00 0.00 O ATOM 369 CB VAL A 39 -6.340 -5.330 4.873 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.519 -5.128 6.152 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.813 -5.138 5.246 1.00 0.00 C ATOM 0 H VAL A 39 -6.356 -5.671 2.166 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.226 -3.358 4.086 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.159 -6.330 4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.845 -5.840 6.910 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.463 -5.287 5.935 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.665 -4.113 6.522 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.082 -5.837 6.038 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.970 -4.117 5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.437 -5.323 4.372 1.00 0.00 H new ATOM 373 N VAL A 40 -4.016 -3.216 2.891 1.00 0.00 N ATOM 374 CA VAL A 40 -2.591 -3.014 2.621 1.00 0.00 C ATOM 375 C VAL A 40 -2.076 -1.963 3.630 1.00 0.00 C ATOM 376 O VAL A 40 -2.740 -1.602 4.589 1.00 0.00 O ATOM 377 CB VAL A 40 -2.384 -2.658 1.134 1.00 0.00 C ATOM 378 CG1 VAL A 40 -0.939 -2.677 0.687 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.832 -3.745 0.186 1.00 0.00 C ATOM 0 H VAL A 40 -4.627 -2.459 2.583 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.000 -3.918 2.769 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.905 -1.701 1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.882 -2.416 -0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.368 -1.955 1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.525 -3.674 0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.657 -3.426 -0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.268 -4.656 0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.895 -3.938 0.330 1.00 0.00 H new ATOM 381 N GLU A 41 -0.837 -1.556 3.418 1.00 0.00 N ATOM 382 CA GLU A 41 -0.126 -0.552 4.212 1.00 0.00 C ATOM 383 C GLU A 41 0.438 0.577 3.394 1.00 0.00 C ATOM 384 O GLU A 41 0.131 1.693 3.800 1.00 0.00 O ATOM 385 CB GLU A 41 1.067 -1.148 4.911 1.00 0.00 C ATOM 386 CG GLU A 41 0.596 -2.021 6.042 1.00 0.00 C ATOM 387 CD GLU A 41 -0.108 -1.303 7.156 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.339 -1.116 7.047 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.653 -1.022 8.098 1.00 0.00 O ATOM 0 H GLU A 41 -0.269 -1.928 2.657 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.884 -0.184 4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.660 -1.733 4.208 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.713 -0.357 5.292 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.076 -2.779 5.639 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.457 -2.546 6.457 1.00 0.00 H new ATOM 391 N LEU A 42 1.145 0.253 2.304 1.00 0.00 N ATOM 392 CA LEU A 42 1.565 1.228 1.273 1.00 0.00 C ATOM 393 C LEU A 42 1.164 2.671 1.553 1.00 0.00 C ATOM 394 O LEU A 42 0.102 3.103 1.280 1.00 0.00 O ATOM 395 CB LEU A 42 1.032 0.741 -0.064 1.00 0.00 C ATOM 396 CG LEU A 42 -0.444 0.589 -0.361 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.270 0.383 0.866 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.902 1.916 -0.802 1.00 0.00 C ATOM 0 H LEU A 42 1.448 -0.701 2.105 1.00 0.00 H new ATOM 0 HA LEU A 42 2.654 1.267 1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.431 1.417 -0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.484 -0.235 -0.239 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.551 -0.245 -1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.318 0.281 0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.942 -0.521 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.154 1.239 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.966 1.875 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.731 2.642 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.348 2.215 -1.692 1.00 0.00 H new ATOM 400 N GLY A 43 1.878 3.248 2.467 1.00 0.00 N ATOM 401 CA GLY A 43 1.564 4.421 3.283 1.00 0.00 C ATOM 402 C GLY A 43 2.540 5.532 2.995 1.00 0.00 C ATOM 403 O GLY A 43 2.368 6.671 3.418 1.00 0.00 O ATOM 0 H GLY A 43 2.801 2.882 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.548 4.757 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.602 4.158 4.340 1.00 0.00 H new ATOM 405 N CYS A 44 3.685 4.988 2.611 1.00 0.00 N ATOM 406 CA CYS A 44 5.010 5.572 2.696 1.00 0.00 C ATOM 407 C CYS A 44 5.225 5.977 4.141 1.00 0.00 C ATOM 408 O CYS A 44 4.362 5.852 5.008 1.00 0.00 O ATOM 409 CB CYS A 44 5.170 6.888 2.023 1.00 0.00 C ATOM 410 SG CYS A 44 4.544 7.185 0.388 1.00 0.00 S ATOM 0 H CYS A 44 3.711 4.055 2.201 1.00 0.00 H new ATOM 0 HA CYS A 44 5.671 4.825 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.714 7.633 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.239 7.100 1.995 1.00 0.00 H new ATOM 412 N ALA A 45 6.432 6.465 4.360 1.00 0.00 N ATOM 413 CA ALA A 45 6.854 6.835 5.710 1.00 0.00 C ATOM 414 C ALA A 45 8.291 7.336 5.668 1.00 0.00 C ATOM 415 O ALA A 45 9.057 6.949 6.544 1.00 0.00 O ATOM 416 CB ALA A 45 6.739 5.612 6.648 1.00 0.00 C ATOM 0 H ALA A 45 7.134 6.615 3.635 1.00 0.00 H new ATOM 0 HA ALA A 45 6.210 7.628 6.091 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.055 5.893 7.653 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.704 5.270 6.675 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.377 4.809 6.279 1.00 0.00 H new ATOM 418 N ALA A 46 8.625 8.143 4.648 1.00 0.00 N ATOM 419 CA ALA A 46 9.972 8.723 4.395 1.00 0.00 C ATOM 420 C ALA A 46 10.425 8.418 2.961 1.00 0.00 C ATOM 421 O ALA A 46 9.999 9.083 2.021 1.00 0.00 O ATOM 422 CB ALA A 46 11.107 8.359 5.386 1.00 0.00 C ATOM 0 H ALA A 46 7.943 8.426 3.944 1.00 0.00 H new ATOM 0 HA ALA A 46 9.814 9.789 4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 46 12.030 8.851 5.079 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.835 8.690 6.388 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.255 7.279 5.389 1.00 0.00 H new ATOM 424 N THR A 47 11.253 7.390 2.811 1.00 0.00 N ATOM 425 CA THR A 47 11.807 6.988 1.508 1.00 0.00 C ATOM 426 C THR A 47 11.702 5.474 1.358 1.00 0.00 C ATOM 427 O THR A 47 12.703 4.823 1.115 1.00 0.00 O ATOM 428 CB THR A 47 13.267 7.482 1.375 1.00 0.00 C ATOM 429 OG1 THR A 47 13.247 8.905 1.341 1.00 0.00 O ATOM 430 CG2 THR A 47 14.020 7.029 0.113 1.00 0.00 C ATOM 0 H THR A 47 11.564 6.806 3.587 1.00 0.00 H new ATOM 0 HA THR A 47 11.234 7.448 0.703 1.00 0.00 H new ATOM 0 HB THR A 47 13.792 7.049 2.226 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.163 9.243 1.259 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.032 7.435 0.128 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.066 5.940 0.088 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.497 7.391 -0.772 1.00 0.00 H new ATOM 433 N CYS A 48 10.540 4.899 1.658 1.00 0.00 N ATOM 434 CA CYS A 48 10.346 3.432 1.524 1.00 0.00 C ATOM 435 C CYS A 48 11.590 2.696 2.038 1.00 0.00 C ATOM 436 O CYS A 48 12.506 2.363 1.275 1.00 0.00 O ATOM 437 CB CYS A 48 10.165 2.948 0.087 1.00 0.00 C ATOM 438 SG CYS A 48 9.438 1.282 -0.101 1.00 0.00 S ATOM 0 H CYS A 48 9.720 5.406 1.992 1.00 0.00 H new ATOM 0 HA CYS A 48 9.440 3.222 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.533 3.662 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.137 2.958 -0.406 1.00 0.00 H new ATOM 440 N PRO A 49 11.653 2.533 3.350 1.00 0.00 N ATOM 441 CA PRO A 49 12.809 1.888 3.981 1.00 0.00 C ATOM 442 C PRO A 49 12.885 0.398 3.629 1.00 0.00 C ATOM 443 O PRO A 49 13.621 -0.337 4.282 1.00 0.00 O ATOM 444 CB PRO A 49 12.574 2.132 5.469 1.00 0.00 C ATOM 445 CG PRO A 49 11.053 2.188 5.616 1.00 0.00 C ATOM 446 CD PRO A 49 10.568 2.810 4.311 1.00 0.00 C ATOM 0 HA PRO A 49 13.766 2.287 3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.001 1.332 6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.038 3.062 5.796 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.631 1.194 5.763 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.759 2.789 6.476 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.626 2.368 3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.397 3.881 4.420 1.00 0.00 H new ATOM 447 N SER A 50 12.103 -0.020 2.625 1.00 0.00 N ATOM 448 CA SER A 50 11.986 -1.411 2.161 1.00 0.00 C ATOM 449 C SER A 50 11.216 -2.262 3.154 1.00 0.00 C ATOM 450 O SER A 50 10.204 -2.833 2.764 1.00 0.00 O ATOM 451 CB SER A 50 13.343 -2.080 1.931 1.00 0.00 C ATOM 452 OG SER A 50 14.018 -1.395 0.884 1.00 0.00 O ATOM 0 H SER A 50 11.514 0.622 2.095 1.00 0.00 H new ATOM 0 HA SER A 50 11.454 -1.350 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.937 -2.053 2.844 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.207 -3.130 1.670 1.00 0.00 H new ATOM 0 HG SER A 50 14.890 -1.814 0.728 1.00 0.00 H new ATOM 455 N LYS A 51 11.608 -2.167 4.430 1.00 0.00 N ATOM 456 CA LYS A 51 11.029 -2.920 5.552 1.00 0.00 C ATOM 457 C LYS A 51 11.491 -4.376 5.463 1.00 0.00 C ATOM 458 O LYS A 51 12.682 -4.653 5.364 1.00 0.00 O ATOM 459 CB LYS A 51 9.505 -2.815 5.535 1.00 0.00 C ATOM 460 CG LYS A 51 9.054 -1.373 5.518 1.00 0.00 C ATOM 461 CD LYS A 51 7.567 -1.496 5.338 1.00 0.00 C ATOM 462 CE LYS A 51 6.882 -1.811 6.672 1.00 0.00 C ATOM 463 NZ LYS A 51 5.421 -1.667 6.515 1.00 0.00 N ATOM 0 H LYS A 51 12.361 -1.544 4.721 1.00 0.00 H new ATOM 0 HA LYS A 51 11.372 -2.499 6.497 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.113 -3.331 4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.094 -3.316 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.309 -0.858 6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.516 -0.814 4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.168 -0.568 4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.347 -2.283 4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.127 -2.824 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.244 -1.137 7.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.937 -2.216 7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.160 -0.664 6.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.136 -2.020 5.579 1.00 0.00 H new ATOM 468 N LYS A 52 10.536 -5.277 5.612 1.00 0.00 N ATOM 469 CA LYS A 52 10.771 -6.707 5.594 1.00 0.00 C ATOM 470 C LYS A 52 10.008 -7.373 4.446 1.00 0.00 C ATOM 471 O LYS A 52 9.237 -6.710 3.751 1.00 0.00 O ATOM 472 CB LYS A 52 10.318 -7.186 6.971 1.00 0.00 C ATOM 473 CG LYS A 52 11.379 -6.828 8.001 1.00 0.00 C ATOM 474 CD LYS A 52 11.020 -7.518 9.304 1.00 0.00 C ATOM 475 CE LYS A 52 11.932 -6.989 10.400 1.00 0.00 C ATOM 476 NZ LYS A 52 11.632 -7.681 11.654 1.00 0.00 N ATOM 0 H LYS A 52 9.557 -5.028 5.752 1.00 0.00 H new ATOM 0 HA LYS A 52 11.814 -6.966 5.415 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.367 -6.723 7.235 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.155 -8.264 6.959 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.364 -7.147 7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.424 -5.748 8.142 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.976 -7.330 9.557 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.135 -8.597 9.205 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.976 -7.144 10.127 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.790 -5.915 10.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.254 -7.322 12.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.640 -7.512 11.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.789 -8.702 11.533 1.00 0.00 H new ATOM 481 N PRO A 53 10.244 -8.677 4.271 1.00 0.00 N ATOM 482 CA PRO A 53 9.572 -9.470 3.242 1.00 0.00 C ATOM 483 C PRO A 53 8.107 -9.644 3.631 1.00 0.00 C ATOM 484 O PRO A 53 7.274 -8.885 3.140 1.00 0.00 O ATOM 485 CB PRO A 53 10.388 -10.765 3.184 1.00 0.00 C ATOM 486 CG PRO A 53 10.923 -10.955 4.604 1.00 0.00 C ATOM 487 CD PRO A 53 11.199 -9.523 5.028 1.00 0.00 C ATOM 0 HA PRO A 53 9.538 -9.020 2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.769 -11.609 2.878 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.201 -10.688 2.462 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.194 -11.440 5.254 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.824 -11.568 4.622 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.060 -9.401 6.102 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.229 -9.243 4.806 1.00 0.00 H new ATOM 488 N TYR A 54 7.865 -10.525 4.614 1.00 0.00 N ATOM 489 CA TYR A 54 6.531 -10.922 5.104 1.00 0.00 C ATOM 490 C TYR A 54 5.540 -10.958 3.933 1.00 0.00 C ATOM 491 O TYR A 54 5.992 -11.020 2.802 1.00 0.00 O ATOM 492 CB TYR A 54 6.127 -9.931 6.204 1.00 0.00 C ATOM 493 CG TYR A 54 4.739 -10.234 6.774 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.549 -11.380 7.532 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.653 -9.450 6.398 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.272 -11.739 7.930 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.371 -9.819 6.788 1.00 0.00 C ATOM 498 CZ TYR A 54 2.192 -10.960 7.547 1.00 0.00 C ATOM 499 OH TYR A 54 0.957 -11.272 7.984 1.00 0.00 O ATOM 0 H TYR A 54 8.620 -11.000 5.110 1.00 0.00 H new ATOM 0 HA TYR A 54 6.537 -11.925 5.530 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.863 -9.963 7.008 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.139 -8.918 5.801 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.395 -11.991 7.811 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.805 -8.559 5.806 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.119 -12.620 8.535 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.521 -9.218 6.500 1.00 0.00 H new ATOM 0 HH TYR A 54 0.721 -10.693 8.739 1.00 0.00 H new ATOM 506 N GLU A 55 4.244 -10.955 4.217 1.00 0.00 N ATOM 507 CA GLU A 55 3.150 -10.877 3.242 1.00 0.00 C ATOM 508 C GLU A 55 3.614 -10.281 1.897 1.00 0.00 C ATOM 509 O GLU A 55 4.266 -10.934 1.095 1.00 0.00 O ATOM 510 CB GLU A 55 2.006 -10.042 3.834 1.00 0.00 C ATOM 511 CG GLU A 55 0.652 -10.549 3.384 1.00 0.00 C ATOM 512 CD GLU A 55 0.600 -10.450 1.871 1.00 0.00 C ATOM 513 OE1 GLU A 55 1.006 -11.416 1.195 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.223 -9.340 1.446 1.00 0.00 O ATOM 0 H GLU A 55 3.905 -11.009 5.177 1.00 0.00 H new ATOM 0 HA GLU A 55 2.803 -11.889 3.036 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.061 -10.069 4.922 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.123 -9.001 3.534 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.504 -11.580 3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.146 -9.958 3.833 1.00 0.00 H new ATOM 516 N GLU A 56 3.207 -9.054 1.630 1.00 0.00 N ATOM 517 CA GLU A 56 3.564 -8.380 0.385 1.00 0.00 C ATOM 518 C GLU A 56 4.240 -7.081 0.749 1.00 0.00 C ATOM 519 O GLU A 56 3.913 -6.491 1.774 1.00 0.00 O ATOM 520 CB GLU A 56 2.314 -8.113 -0.447 1.00 0.00 C ATOM 521 CG GLU A 56 1.766 -9.415 -1.033 1.00 0.00 C ATOM 522 CD GLU A 56 2.705 -10.007 -2.071 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.623 -10.757 -1.681 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.490 -9.633 -3.240 1.00 0.00 O ATOM 0 H GLU A 56 2.627 -8.498 2.258 1.00 0.00 H new ATOM 0 HA GLU A 56 4.232 -9.003 -0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.553 -7.639 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.549 -7.417 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.609 -10.137 -0.231 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.793 -9.228 -1.488 1.00 0.00 H new ATOM 526 N VAL A 57 5.128 -6.666 -0.133 1.00 0.00 N ATOM 527 CA VAL A 57 5.926 -5.436 0.044 1.00 0.00 C ATOM 528 C VAL A 57 6.383 -5.019 -1.357 1.00 0.00 C ATOM 529 O VAL A 57 6.076 -5.668 -2.354 1.00 0.00 O ATOM 530 CB VAL A 57 7.145 -5.701 0.967 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.158 -4.564 1.132 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.720 -5.931 2.402 1.00 0.00 C ATOM 0 H VAL A 57 5.328 -7.164 -1.001 1.00 0.00 H new ATOM 0 HA VAL A 57 5.340 -4.648 0.518 1.00 0.00 H new ATOM 0 HB VAL A 57 7.596 -6.550 0.453 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.957 -4.883 1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.579 -4.308 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.659 -3.691 1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.601 -6.113 3.018 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.195 -5.050 2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.058 -6.795 2.451 1.00 0.00 H new ATOM 534 N THR A 58 7.061 -3.882 -1.393 1.00 0.00 N ATOM 535 CA THR A 58 7.708 -3.330 -2.595 1.00 0.00 C ATOM 536 C THR A 58 8.328 -1.977 -2.218 1.00 0.00 C ATOM 537 O THR A 58 8.432 -1.684 -1.030 1.00 0.00 O ATOM 538 CB THR A 58 6.642 -3.219 -3.688 1.00 0.00 C ATOM 539 OG1 THR A 58 7.123 -2.654 -4.896 1.00 0.00 O ATOM 540 CG2 THR A 58 5.574 -2.297 -3.204 1.00 0.00 C ATOM 0 H THR A 58 7.185 -3.294 -0.569 1.00 0.00 H new ATOM 0 HA THR A 58 8.509 -3.964 -2.976 1.00 0.00 H new ATOM 0 HB THR A 58 6.298 -4.234 -3.888 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.567 -1.885 -5.141 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.802 -2.202 -3.967 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.134 -2.697 -2.291 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.005 -1.317 -3.000 1.00 0.00 H new ATOM 543 N CYS A 59 8.424 -1.102 -3.213 1.00 0.00 N ATOM 544 CA CYS A 59 9.022 0.234 -3.143 1.00 0.00 C ATOM 545 C CYS A 59 9.033 0.834 -4.548 1.00 0.00 C ATOM 546 O CYS A 59 9.684 0.325 -5.459 1.00 0.00 O ATOM 547 CB CYS A 59 10.470 0.150 -2.636 1.00 0.00 C ATOM 548 SG CYS A 59 10.712 -0.123 -0.843 1.00 0.00 S ATOM 0 H CYS A 59 8.067 -1.314 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 59 8.440 0.851 -2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.969 -0.658 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.978 1.075 -2.909 1.00 0.00 H new ATOM 550 N CYS A 60 8.244 1.884 -4.704 1.00 0.00 N ATOM 551 CA CYS A 60 8.196 2.604 -5.989 1.00 0.00 C ATOM 552 C CYS A 60 8.773 3.980 -5.790 1.00 0.00 C ATOM 553 O CYS A 60 9.599 4.081 -4.893 1.00 0.00 O ATOM 554 CB CYS A 60 6.774 2.638 -6.495 1.00 0.00 C ATOM 555 SG CYS A 60 6.343 0.866 -6.709 1.00 0.00 S ATOM 0 H CYS A 60 7.634 2.260 -3.978 1.00 0.00 H new ATOM 0 HA CYS A 60 8.792 2.096 -6.747 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.108 3.129 -5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.697 3.185 -7.435 1.00 0.00 H new ATOM 557 N SER A 61 8.277 4.960 -6.550 1.00 0.00 N ATOM 558 CA SER A 61 8.772 6.350 -6.560 1.00 0.00 C ATOM 559 C SER A 61 8.666 7.006 -7.928 1.00 0.00 C ATOM 560 O SER A 61 9.619 7.551 -8.482 1.00 0.00 O ATOM 561 CB SER A 61 10.238 6.472 -6.146 1.00 0.00 C ATOM 562 OG SER A 61 10.537 7.816 -5.817 1.00 0.00 O ATOM 0 H SER A 61 7.500 4.811 -7.194 1.00 0.00 H new ATOM 0 HA SER A 61 8.128 6.851 -5.837 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.438 5.826 -5.291 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.883 6.135 -6.958 1.00 0.00 H new ATOM 0 HG SER A 61 10.503 8.367 -6.627 1.00 0.00 H new ATOM 565 N THR A 62 7.503 6.864 -8.535 1.00 0.00 N ATOM 566 CA THR A 62 7.328 7.407 -9.896 1.00 0.00 C ATOM 567 C THR A 62 5.955 8.042 -10.014 1.00 0.00 C ATOM 568 O THR A 62 5.335 7.865 -11.049 1.00 0.00 O ATOM 569 CB THR A 62 7.552 6.312 -10.972 1.00 0.00 C ATOM 570 OG1 THR A 62 8.917 5.922 -10.912 1.00 0.00 O ATOM 571 CG2 THR A 62 7.316 6.680 -12.449 1.00 0.00 C ATOM 0 H THR A 62 6.686 6.399 -8.139 1.00 0.00 H new ATOM 0 HA THR A 62 8.081 8.175 -10.073 1.00 0.00 H new ATOM 0 HB THR A 62 6.806 5.558 -10.721 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.089 5.228 -11.582 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.514 5.811 -13.077 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.282 6.998 -12.584 1.00 0.00 H new ATOM 0 HG23 THR A 62 7.985 7.492 -12.733 1.00 0.00 H new ATOM 574 N ASP A 63 5.444 8.639 -8.936 1.00 0.00 N ATOM 575 CA ASP A 63 4.085 9.238 -8.902 1.00 0.00 C ATOM 576 C ASP A 63 3.120 8.360 -8.125 1.00 0.00 C ATOM 577 O ASP A 63 2.217 8.892 -7.491 1.00 0.00 O ATOM 578 CB ASP A 63 3.445 9.446 -10.272 1.00 0.00 C ATOM 579 CG ASP A 63 2.243 10.310 -10.341 1.00 0.00 C ATOM 580 OD1 ASP A 63 2.497 11.523 -10.239 1.00 0.00 O ATOM 581 OD2 ASP A 63 1.160 9.700 -10.453 1.00 0.00 O ATOM 0 H ASP A 63 5.951 8.727 -8.056 1.00 0.00 H new ATOM 0 HA ASP A 63 4.246 10.209 -8.433 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.200 9.867 -10.936 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.179 8.467 -10.671 1.00 0.00 H new ATOM 583 N LYS A 64 3.446 7.076 -8.010 1.00 0.00 N ATOM 584 CA LYS A 64 2.622 6.111 -7.297 1.00 0.00 C ATOM 585 C LYS A 64 3.148 4.716 -7.559 1.00 0.00 C ATOM 586 O LYS A 64 4.124 4.618 -8.318 1.00 0.00 O ATOM 587 CB LYS A 64 1.212 6.240 -7.858 1.00 0.00 C ATOM 588 CG LYS A 64 0.345 5.561 -6.933 1.00 0.00 C ATOM 589 CD LYS A 64 -1.060 5.335 -7.497 1.00 0.00 C ATOM 590 CE LYS A 64 -1.349 3.944 -7.215 1.00 0.00 C ATOM 591 NZ LYS A 64 -1.246 3.688 -5.598 1.00 0.00 N ATOM 0 H LYS A 64 4.294 6.676 -8.412 1.00 0.00 H new ATOM 0 HA LYS A 64 2.635 6.292 -6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.928 7.288 -7.959 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.146 5.795 -8.851 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.785 4.599 -6.668 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.274 6.143 -6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.788 5.995 -7.024 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.095 5.538 -8.567 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.346 3.688 -7.573 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.646 3.300 -7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.364 3.180 -5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.250 4.602 -5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.058 3.120 -5.284 1.00 0.00 H new ATOM 596 N CYS A 65 2.557 3.747 -6.869 1.00 0.00 N ATOM 597 CA CYS A 65 2.727 2.297 -7.073 1.00 0.00 C ATOM 598 C CYS A 65 2.397 1.543 -5.807 1.00 0.00 C ATOM 599 O CYS A 65 3.177 0.788 -5.202 1.00 0.00 O ATOM 600 CB CYS A 65 4.164 2.074 -7.351 1.00 0.00 C ATOM 601 SG CYS A 65 4.724 0.454 -7.863 1.00 0.00 S ATOM 0 H CYS A 65 1.909 3.954 -6.109 1.00 0.00 H new ATOM 0 HA CYS A 65 2.077 1.956 -7.879 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.460 2.781 -8.126 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.716 2.340 -6.449 1.00 0.00 H new ATOM 603 N ASN A 66 1.238 1.890 -5.335 1.00 0.00 N ATOM 604 CA ASN A 66 0.694 1.220 -4.173 1.00 0.00 C ATOM 605 C ASN A 66 -0.833 1.227 -4.202 1.00 0.00 C ATOM 606 O ASN A 66 -1.479 1.746 -3.332 1.00 0.00 O ATOM 607 CB ASN A 66 1.406 1.964 -3.049 1.00 0.00 C ATOM 608 CG ASN A 66 0.949 3.386 -2.868 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.819 3.861 -1.771 1.00 0.00 O ATOM 610 ND2 ASN A 66 0.461 3.998 -3.897 1.00 0.00 N ATOM 0 H ASN A 66 0.649 2.625 -5.726 1.00 0.00 H new ATOM 0 HA ASN A 66 0.870 0.148 -4.078 1.00 0.00 H new ATOM 0 HB2 ASN A 66 1.253 1.423 -2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.478 1.961 -3.247 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -0.033 4.882 -3.777 1.00 0.00 H new ATOM 0 HD22 ASN A 66 0.570 3.597 -4.828 1.00 0.00 H new ATOM 614 N PRO A 67 -1.426 0.849 -5.345 1.00 0.00 N ATOM 615 CA PRO A 67 -2.853 0.858 -5.551 1.00 0.00 C ATOM 616 C PRO A 67 -3.585 -0.084 -4.637 1.00 0.00 C ATOM 617 O PRO A 67 -3.235 -0.149 -3.445 1.00 0.00 O ATOM 618 CB PRO A 67 -3.132 0.910 -7.047 1.00 0.00 C ATOM 619 CG PRO A 67 -1.967 0.065 -7.516 1.00 0.00 C ATOM 620 CD PRO A 67 -0.810 0.354 -6.564 1.00 0.00 C ATOM 0 HA PRO A 67 -3.339 1.768 -5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.099 0.484 -7.313 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.109 1.923 -7.448 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.226 -0.994 -7.502 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.696 0.313 -8.542 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.226 -0.546 -6.371 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.128 1.092 -6.987 1.00 0.00 H new ATOM 621 N HIS A 68 -4.662 -0.592 -5.181 1.00 0.00 N ATOM 622 CA HIS A 68 -5.426 -1.655 -4.549 1.00 0.00 C ATOM 623 C HIS A 68 -6.741 -1.825 -5.293 1.00 0.00 C ATOM 624 O HIS A 68 -7.523 -0.873 -5.372 1.00 0.00 O ATOM 625 CB HIS A 68 -5.657 -1.298 -3.089 1.00 0.00 C ATOM 626 CG HIS A 68 -6.466 -2.251 -2.288 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.572 -1.816 -1.778 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.518 -3.565 -2.356 1.00 0.00 C ATOM 629 CE1 HIS A 68 -8.424 -2.753 -1.724 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.748 -3.826 -1.989 1.00 0.00 N ATOM 0 H HIS A 68 -5.040 -0.284 -6.077 1.00 0.00 H new ATOM 0 HA HIS A 68 -4.883 -2.599 -4.589 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.685 -1.189 -2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.143 -0.323 -3.050 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.739 -4.256 -2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.479 -2.674 -1.506 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.131 -4.769 -1.920 1.00 0.00 H new ATOM 633 N PRO A 69 -6.926 -3.031 -5.821 1.00 0.00 N ATOM 634 CA PRO A 69 -8.145 -3.384 -6.555 1.00 0.00 C ATOM 635 C PRO A 69 -9.307 -3.545 -5.575 1.00 0.00 C ATOM 636 O PRO A 69 -9.204 -3.089 -4.445 1.00 0.00 O ATOM 637 CB PRO A 69 -7.758 -4.682 -7.261 1.00 0.00 C ATOM 638 CG PRO A 69 -6.742 -5.345 -6.332 1.00 0.00 C ATOM 639 CD PRO A 69 -5.983 -4.170 -5.732 1.00 0.00 C ATOM 0 HA PRO A 69 -8.486 -2.634 -7.269 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.627 -5.321 -7.417 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.327 -4.485 -8.242 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.232 -5.941 -5.562 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.077 -6.015 -6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.698 -4.368 -4.699 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.065 -3.968 -6.283 1.00 0.00 H new ATOM 640 N LYS A 70 -10.384 -4.177 -6.031 1.00 0.00 N ATOM 641 CA LYS A 70 -11.571 -4.473 -5.216 1.00 0.00 C ATOM 642 C LYS A 70 -12.090 -3.173 -4.593 1.00 0.00 C ATOM 643 O LYS A 70 -12.738 -2.388 -5.282 1.00 0.00 O ATOM 644 CB LYS A 70 -11.217 -5.529 -4.167 1.00 0.00 C ATOM 645 CG LYS A 70 -12.495 -5.944 -3.468 1.00 0.00 C ATOM 646 CD LYS A 70 -12.109 -6.789 -2.288 1.00 0.00 C ATOM 647 CE LYS A 70 -13.427 -7.168 -1.681 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.070 -7.835 -0.444 1.00 0.00 N ATOM 0 H LYS A 70 -10.464 -4.506 -6.993 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.372 -4.884 -5.831 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.744 -6.390 -4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.503 -5.127 -3.448 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.057 -5.068 -3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.139 -6.504 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.540 -7.668 -2.593 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.488 -6.235 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.047 -6.291 -1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -13.994 -7.826 -2.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -13.598 -8.728 -0.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.049 -8.035 -0.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -13.306 -7.222 0.362 1.00 0.00 H new ATOM 653 N GLN A 71 -11.675 -2.912 -3.353 1.00 0.00 N ATOM 654 CA GLN A 71 -12.030 -1.676 -2.662 1.00 0.00 C ATOM 655 C GLN A 71 -13.532 -1.711 -2.398 1.00 0.00 C ATOM 656 O GLN A 71 -14.136 -2.779 -2.285 1.00 0.00 O ATOM 657 CB GLN A 71 -11.610 -0.432 -3.466 1.00 0.00 C ATOM 658 CG GLN A 71 -10.099 -0.270 -3.556 1.00 0.00 C ATOM 659 CD GLN A 71 -9.521 0.243 -2.239 1.00 0.00 C ATOM 660 OE1 GLN A 71 -10.179 0.497 -1.258 1.00 0.00 O ATOM 661 NE2 GLN A 71 -8.266 0.578 -2.210 1.00 0.00 N ATOM 0 H GLN A 71 -11.090 -3.544 -2.806 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.491 -1.605 -1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.024 -0.498 -4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.039 0.456 -3.003 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.642 -1.227 -3.809 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.852 0.424 -4.360 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.668 0.385 -3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.879 1.034 -1.384 1.00 0.00 H new ATOM 665 N ARG A 72 -14.055 -0.524 -2.145 1.00 0.00 N ATOM 666 CA ARG A 72 -15.477 -0.349 -1.867 1.00 0.00 C ATOM 667 C ARG A 72 -15.939 0.972 -2.460 1.00 0.00 C ATOM 668 O ARG A 72 -15.416 2.030 -2.091 1.00 0.00 O ATOM 669 CB ARG A 72 -15.771 -0.387 -0.369 1.00 0.00 C ATOM 670 CG ARG A 72 -15.453 -1.772 0.201 1.00 0.00 C ATOM 671 CD ARG A 72 -15.448 -1.768 1.722 1.00 0.00 C ATOM 672 NE ARG A 72 -14.390 -0.930 2.325 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.269 -0.698 3.624 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.164 -1.172 4.477 1.00 0.00 N ATOM 675 NH2 ARG A 72 -13.250 0.019 4.072 1.00 0.00 N ATOM 0 H ARG A 72 -13.515 0.341 -2.126 1.00 0.00 H new ATOM 0 HA ARG A 72 -16.022 -1.175 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -15.178 0.370 0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.819 -0.145 -0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -16.189 -2.491 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -14.481 -2.101 -0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.418 -1.418 2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.330 -2.792 2.076 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.708 -0.502 1.699 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.954 -1.720 4.136 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.064 -0.989 5.475 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.561 0.391 3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.154 0.200 5.071 1.00 0.00 H new ATOM 682 N PRO A 73 -16.944 0.884 -3.331 1.00 0.00 N ATOM 683 CA PRO A 73 -17.552 2.059 -3.975 1.00 0.00 C ATOM 684 C PRO A 73 -18.446 2.850 -2.997 1.00 0.00 C ATOM 685 O PRO A 73 -19.530 3.305 -3.350 1.00 0.00 O ATOM 686 CB PRO A 73 -18.307 1.449 -5.158 1.00 0.00 C ATOM 687 CG PRO A 73 -18.735 0.065 -4.668 1.00 0.00 C ATOM 688 CD PRO A 73 -17.586 -0.376 -3.768 1.00 0.00 C ATOM 0 HA PRO A 73 -16.830 2.808 -4.301 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.169 2.056 -5.434 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.671 1.378 -6.041 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.677 0.108 -4.121 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.880 -0.626 -5.499 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.949 -0.951 -2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.883 -1.012 -4.306 1.00 0.00 H new ATOM 689 N GLY A 74 -17.956 2.991 -1.758 1.00 0.00 N ATOM 690 CA GLY A 74 -18.709 3.636 -0.662 1.00 0.00 C ATOM 691 C GLY A 74 -18.223 3.215 0.732 1.00 0.00 C ATOM 692 O GLY A 74 -18.553 2.076 1.127 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.452 4.003 1.320 1.00 99.99 O ATOM 0 H GLY A 74 -17.030 2.664 -1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.624 4.718 -0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.766 3.390 -0.761 1.00 0.00 H new