USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, 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 : no HE2:sc= -27.4! C(o=-45!,f=-34!) USER MOD Set 1.2: A 71 GLN : amide:sc= -17.4! C(o=-45!,f=-34!) USER MOD Set 2.1: A 24 TYR OH : rot -38:sc= -3.48! USER MOD Set 2.2: A 51 LYS NZ :NH3+ 160:sc= -6.65! (180deg=-8.18!) USER MOD Set 3.1: A 5 THR OG1 : rot -97:sc= -7.23! USER MOD Set 3.2: A 64 LYS NZ :NH3+ 169:sc= 0.627 (180deg=0.0963) USER MOD Single : A 4 HIS : no HE2:sc= -5.2! C(o=-5.2!,f=-6!) USER MOD Single : A 6 THR OG1 : rot 170: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 11:sc= 1.03 USER MOD Single : A 15 THR OG1 : rot -1:sc= 1.56 USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.593 (180deg=-1.66!) USER MOD Single : A 27 MET CE :methyl -158:sc= -0.454 (180deg=-1.93!) USER MOD Single : A 34 SER OG : rot 26:sc= 0.288 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -123:sc= -17.5! (180deg=-22!) 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= -0.323 USER MOD Single : A 58 THR OG1 : rot 37:sc= 0.804 USER MOD Single : A 61 SER OG : rot -69:sc= 0.137 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -15.5! C(o=-16!,f=-16!) USER MOD Single : A 70 LYS NZ :NH3+ -145:sc= -13.4! (180deg=-15.6!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 4.068 11.376 -4.932 1.00 0.00 N ATOM 13 CA VAL A 2 4.493 10.151 -5.675 1.00 0.00 C ATOM 14 C VAL A 2 3.258 9.257 -5.731 1.00 0.00 C ATOM 15 O VAL A 2 2.400 9.549 -6.510 1.00 0.00 O ATOM 16 CB VAL A 2 5.698 9.396 -5.088 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.800 9.621 -3.589 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.819 7.896 -5.457 1.00 0.00 C ATOM 0 HA VAL A 2 4.856 10.451 -6.658 1.00 0.00 H new ATOM 0 HB VAL A 2 6.561 9.841 -5.584 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.659 9.077 -3.197 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.922 10.685 -3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.892 9.262 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.706 7.475 -4.984 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.935 7.363 -5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.901 7.793 -6.539 1.00 0.00 H new ATOM 20 N CYS A 3 3.113 8.271 -4.876 1.00 0.00 N ATOM 21 CA CYS A 3 2.101 7.250 -5.044 1.00 0.00 C ATOM 22 C CYS A 3 0.770 7.915 -4.894 1.00 0.00 C ATOM 23 O CYS A 3 0.604 8.756 -4.049 1.00 0.00 O ATOM 24 CB CYS A 3 2.296 6.328 -3.900 1.00 0.00 C ATOM 25 SG CYS A 3 1.890 6.783 -2.194 1.00 0.00 S ATOM 0 H CYS A 3 3.692 8.153 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 3 2.159 6.737 -6.004 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.724 5.428 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.349 6.046 -3.904 1.00 0.00 H new ATOM 27 N HIS A 4 -0.182 7.457 -5.645 1.00 0.00 N ATOM 28 CA HIS A 4 -1.487 8.095 -5.649 1.00 0.00 C ATOM 29 C HIS A 4 -2.610 7.071 -5.460 1.00 0.00 C ATOM 30 O HIS A 4 -3.501 6.973 -6.267 1.00 0.00 O ATOM 31 CB HIS A 4 -1.688 8.902 -6.940 1.00 0.00 C ATOM 32 CG HIS A 4 -0.707 10.053 -7.144 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.165 10.070 -8.136 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.573 11.196 -6.480 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.848 11.209 -8.085 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.394 11.907 -7.054 1.00 0.00 N ATOM 0 H HIS A 4 -0.095 6.651 -6.263 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.527 8.783 -4.805 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.610 8.224 -7.790 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.701 9.304 -6.945 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.293 9.331 -8.827 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.152 11.497 -5.619 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.633 11.512 -8.763 1.00 0.00 H new ATOM 39 N THR A 5 -2.440 6.235 -4.406 1.00 0.00 N ATOM 40 CA THR A 5 -3.382 5.143 -4.120 1.00 0.00 C ATOM 41 C THR A 5 -3.696 5.050 -2.581 1.00 0.00 C ATOM 42 O THR A 5 -4.297 5.995 -2.157 1.00 0.00 O ATOM 43 CB THR A 5 -2.976 3.739 -4.366 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.241 3.326 -5.642 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.248 2.871 -4.247 1.00 0.00 C ATOM 0 H THR A 5 -1.663 6.301 -3.749 1.00 0.00 H new ATOM 0 HA THR A 5 -4.177 5.436 -4.806 1.00 0.00 H new ATOM 0 HB THR A 5 -2.016 3.677 -3.853 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.091 2.838 -5.658 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.993 1.826 -4.422 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.670 2.979 -3.248 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.980 3.195 -4.987 1.00 0.00 H new ATOM 48 N THR A 6 -3.309 3.934 -2.031 1.00 0.00 N ATOM 49 CA THR A 6 -3.768 3.600 -0.602 1.00 0.00 C ATOM 50 C THR A 6 -2.691 4.446 0.043 1.00 0.00 C ATOM 51 O THR A 6 -2.375 5.541 -0.433 1.00 0.00 O ATOM 52 CB THR A 6 -3.745 2.094 -0.322 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.403 1.181 -1.188 1.00 0.00 O ATOM 54 CG2 THR A 6 -3.981 1.658 1.128 1.00 0.00 C ATOM 0 H THR A 6 -2.710 3.238 -2.474 1.00 0.00 H new ATOM 0 HA THR A 6 -4.790 3.806 -0.283 1.00 0.00 H new ATOM 0 HB THR A 6 -2.690 2.001 -0.578 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.151 0.264 -0.950 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.940 0.571 1.192 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.210 2.089 1.767 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.961 2.004 1.457 1.00 0.00 H new ATOM 57 N ALA A 7 -2.304 4.027 1.231 1.00 0.00 N ATOM 58 CA ALA A 7 -1.392 4.757 2.114 1.00 0.00 C ATOM 59 C ALA A 7 -2.118 5.081 3.381 1.00 0.00 C ATOM 60 O ALA A 7 -2.207 6.278 3.628 1.00 0.00 O ATOM 61 CB ALA A 7 -0.662 6.002 1.515 1.00 0.00 C ATOM 0 H ALA A 7 -2.621 3.143 1.629 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.554 4.084 2.296 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.019 6.447 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.057 5.694 0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.400 6.735 1.190 1.00 0.00 H new ATOM 63 N THR A 8 -2.446 4.113 4.225 1.00 0.00 N ATOM 64 CA THR A 8 -3.251 4.401 5.443 1.00 0.00 C ATOM 65 C THR A 8 -4.698 4.510 4.989 1.00 0.00 C ATOM 66 O THR A 8 -5.249 5.605 4.956 1.00 0.00 O ATOM 67 CB THR A 8 -2.850 5.750 6.109 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.504 5.664 6.535 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.715 6.339 7.227 1.00 0.00 C ATOM 0 H THR A 8 -2.182 3.135 4.109 1.00 0.00 H new ATOM 0 HA THR A 8 -3.088 3.610 6.175 1.00 0.00 H new ATOM 0 HB THR A 8 -3.021 6.470 5.309 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.239 6.509 6.955 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.280 7.279 7.567 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.722 6.520 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.760 5.638 8.060 1.00 0.00 H new ATOM 72 N SER A 9 -5.243 3.357 4.548 1.00 0.00 N ATOM 73 CA SER A 9 -6.666 3.211 4.190 1.00 0.00 C ATOM 74 C SER A 9 -6.927 3.428 2.677 1.00 0.00 C ATOM 75 O SER A 9 -6.024 3.125 1.902 1.00 0.00 O ATOM 76 CB SER A 9 -7.488 4.162 5.076 1.00 0.00 C ATOM 77 OG SER A 9 -7.596 3.983 6.456 1.00 0.00 O ATOM 0 H SER A 9 -4.705 2.499 4.430 1.00 0.00 H new ATOM 0 HA SER A 9 -6.980 2.184 4.378 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.085 5.163 4.920 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.503 4.162 4.679 1.00 0.00 H new ATOM 0 HG SER A 9 -8.158 4.691 6.835 1.00 0.00 H new ATOM 80 N PRO A 10 -8.078 3.878 2.178 1.00 0.00 N ATOM 81 CA PRO A 10 -8.307 4.088 0.742 1.00 0.00 C ATOM 82 C PRO A 10 -7.471 5.243 0.189 1.00 0.00 C ATOM 83 O PRO A 10 -7.235 5.306 -1.015 1.00 0.00 O ATOM 84 CB PRO A 10 -9.813 4.356 0.651 1.00 0.00 C ATOM 85 CG PRO A 10 -10.171 5.079 1.941 1.00 0.00 C ATOM 86 CD PRO A 10 -9.375 4.183 2.846 1.00 0.00 C ATOM 0 HA PRO A 10 -8.003 3.233 0.138 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.052 4.965 -0.221 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.373 3.426 0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.844 6.118 1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.239 5.077 2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.203 4.669 3.806 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.924 3.263 3.048 1.00 0.00 H new ATOM 87 N ILE A 11 -7.132 6.194 1.064 1.00 0.00 N ATOM 88 CA ILE A 11 -6.392 7.410 0.661 1.00 0.00 C ATOM 89 C ILE A 11 -7.177 8.066 -0.458 1.00 0.00 C ATOM 90 O ILE A 11 -8.374 7.858 -0.548 1.00 0.00 O ATOM 91 CB ILE A 11 -4.937 7.038 0.315 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.364 6.511 1.608 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.950 8.098 -0.220 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.449 7.559 2.726 1.00 0.00 C ATOM 0 H ILE A 11 -7.355 6.152 2.058 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.306 8.143 1.463 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.024 6.366 -0.539 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.904 5.613 1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.324 6.222 1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.981 7.634 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.333 8.514 -1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.839 8.895 0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.028 7.147 3.643 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.888 8.447 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.492 7.828 2.894 1.00 0.00 H new ATOM 96 N SER A 12 -6.453 8.794 -1.288 1.00 0.00 N ATOM 97 CA SER A 12 -6.986 9.500 -2.449 1.00 0.00 C ATOM 98 C SER A 12 -5.849 10.125 -3.238 1.00 0.00 C ATOM 99 O SER A 12 -6.004 11.270 -3.659 1.00 0.00 O ATOM 100 CB SER A 12 -7.910 10.614 -1.950 1.00 0.00 C ATOM 101 OG SER A 12 -9.133 10.024 -1.537 1.00 0.00 O ATOM 0 H SER A 12 -5.447 8.917 -1.173 1.00 0.00 H new ATOM 0 HA SER A 12 -7.528 8.803 -3.088 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.447 11.149 -1.121 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.088 11.343 -2.740 1.00 0.00 H new ATOM 0 HG SER A 12 -9.032 9.050 -1.506 1.00 0.00 H new ATOM 104 N ALA A 13 -4.721 9.422 -3.356 1.00 0.00 N ATOM 105 CA ALA A 13 -3.535 9.927 -4.068 1.00 0.00 C ATOM 106 C ALA A 13 -2.484 10.423 -3.109 1.00 0.00 C ATOM 107 O ALA A 13 -1.336 10.221 -3.489 1.00 0.00 O ATOM 108 CB ALA A 13 -3.709 11.017 -5.142 1.00 0.00 C ATOM 0 H ALA A 13 -4.599 8.488 -2.963 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.249 9.029 -4.615 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.736 11.271 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.362 10.648 -5.933 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.152 11.905 -4.691 1.00 0.00 H new ATOM 110 N VAL A 14 -2.906 11.015 -1.983 1.00 0.00 N ATOM 111 CA VAL A 14 -2.069 11.549 -0.882 1.00 0.00 C ATOM 112 C VAL A 14 -0.623 11.469 -1.267 1.00 0.00 C ATOM 113 O VAL A 14 -0.123 12.533 -1.670 1.00 0.00 O ATOM 114 CB VAL A 14 -2.284 10.845 0.469 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.209 11.141 1.525 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.614 11.315 1.042 1.00 0.00 C ATOM 0 H VAL A 14 -3.901 11.145 -1.798 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.379 12.584 -0.738 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.246 9.776 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.443 10.603 2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.236 10.819 1.154 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.184 12.212 1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.789 10.829 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.588 12.396 1.182 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.418 11.058 0.353 1.00 0.00 H new ATOM 118 N THR A 15 -0.143 10.239 -1.192 1.00 0.00 N ATOM 119 CA THR A 15 1.169 9.826 -1.626 1.00 0.00 C ATOM 120 C THR A 15 1.905 9.574 -0.332 1.00 0.00 C ATOM 121 O THR A 15 2.919 10.206 -0.061 1.00 0.00 O ATOM 122 CB THR A 15 1.793 10.971 -2.409 1.00 0.00 C ATOM 123 OG1 THR A 15 1.323 11.146 -3.722 1.00 0.00 O ATOM 124 CG2 THR A 15 3.156 10.611 -2.582 1.00 0.00 C ATOM 0 H THR A 15 -0.689 9.468 -0.807 1.00 0.00 H new ATOM 0 HA THR A 15 1.181 8.949 -2.273 1.00 0.00 H new ATOM 0 HB THR A 15 1.571 11.881 -1.851 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.659 10.455 -3.927 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.671 11.393 -3.141 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.627 10.492 -1.606 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.217 9.672 -3.132 1.00 0.00 H new ATOM 127 N CYS A 16 1.272 8.995 0.660 1.00 0.00 N ATOM 128 CA CYS A 16 2.041 8.716 1.870 1.00 0.00 C ATOM 129 C CYS A 16 2.301 9.975 2.736 1.00 0.00 C ATOM 130 O CYS A 16 1.332 10.582 3.174 1.00 0.00 O ATOM 131 CB CYS A 16 3.254 7.922 1.328 1.00 0.00 C ATOM 132 SG CYS A 16 4.789 8.494 0.421 1.00 0.00 S ATOM 0 H CYS A 16 0.290 8.719 0.670 1.00 0.00 H new ATOM 0 HA CYS A 16 1.525 8.120 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.638 7.390 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.813 7.175 0.667 1.00 0.00 H new ATOM 174 N LEU A 22 8.486 8.953 -4.141 1.00 0.00 N ATOM 175 CA LEU A 22 8.429 7.530 -3.748 1.00 0.00 C ATOM 176 C LEU A 22 7.395 7.244 -2.649 1.00 0.00 C ATOM 177 O LEU A 22 7.095 8.048 -1.765 1.00 0.00 O ATOM 178 CB LEU A 22 9.805 7.106 -3.259 1.00 0.00 C ATOM 179 CG LEU A 22 10.070 5.670 -3.568 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.543 5.430 -3.851 1.00 0.00 C ATOM 181 CD2 LEU A 22 9.551 4.795 -2.465 1.00 0.00 C ATOM 0 HA LEU A 22 8.121 6.963 -4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.568 7.728 -3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.877 7.268 -2.184 1.00 0.00 H new ATOM 0 HG LEU A 22 9.533 5.404 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.704 4.375 -4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.852 6.031 -4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.132 5.711 -2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.751 3.751 -2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.048 5.055 -1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.476 4.943 -2.358 1.00 0.00 H new ATOM 183 N CYS A 23 6.870 6.041 -2.705 1.00 0.00 N ATOM 184 CA CYS A 23 5.906 5.600 -1.719 1.00 0.00 C ATOM 185 C CYS A 23 6.075 4.143 -1.358 1.00 0.00 C ATOM 186 O CYS A 23 5.890 3.289 -2.218 1.00 0.00 O ATOM 187 CB CYS A 23 4.492 5.769 -2.177 1.00 0.00 C ATOM 188 SG CYS A 23 3.795 7.442 -2.138 1.00 0.00 S ATOM 0 H CYS A 23 7.093 5.350 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 23 6.100 6.233 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.423 5.400 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.860 5.127 -1.563 1.00 0.00 H new ATOM 190 N TYR A 24 6.426 3.887 -0.104 1.00 0.00 N ATOM 191 CA TYR A 24 6.610 2.509 0.356 1.00 0.00 C ATOM 192 C TYR A 24 5.325 1.667 0.165 1.00 0.00 C ATOM 193 O TYR A 24 4.202 1.989 0.525 1.00 0.00 O ATOM 194 CB TYR A 24 7.198 2.544 1.781 1.00 0.00 C ATOM 195 CG TYR A 24 6.269 2.214 2.939 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.930 2.408 2.842 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.682 1.476 4.014 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.942 1.787 3.557 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.708 0.984 4.854 1.00 0.00 C ATOM 200 CZ TYR A 24 4.356 1.058 4.621 1.00 0.00 C ATOM 201 OH TYR A 24 3.429 0.593 5.472 1.00 0.00 O ATOM 0 H TYR A 24 6.588 4.601 0.606 1.00 0.00 H new ATOM 0 HA TYR A 24 7.336 1.978 -0.259 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.036 1.848 1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.605 3.541 1.951 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.606 3.138 2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.729 1.287 4.197 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.899 1.873 3.290 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.032 0.503 5.765 1.00 0.00 H new ATOM 0 HH TYR A 24 2.725 1.265 5.588 1.00 0.00 H new ATOM 208 N ARG A 25 5.381 0.662 -0.661 1.00 0.00 N ATOM 209 CA ARG A 25 4.172 -0.150 -0.713 1.00 0.00 C ATOM 210 C ARG A 25 4.359 -1.454 0.037 1.00 0.00 C ATOM 211 O ARG A 25 5.391 -2.084 -0.107 1.00 0.00 O ATOM 212 CB ARG A 25 3.573 -0.149 -2.107 1.00 0.00 C ATOM 213 CG ARG A 25 2.491 -1.225 -2.207 1.00 0.00 C ATOM 214 CD ARG A 25 2.038 -1.394 -3.637 1.00 0.00 C ATOM 215 NE ARG A 25 2.704 -2.539 -4.232 1.00 0.00 N ATOM 216 CZ ARG A 25 2.298 -3.780 -4.034 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.236 -4.038 -3.282 1.00 0.00 N ATOM 218 NH2 ARG A 25 2.988 -4.764 -4.572 1.00 0.00 N ATOM 0 H ARG A 25 6.161 0.391 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 25 3.354 0.293 -0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.147 0.830 -2.329 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.351 -0.333 -2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.876 -2.172 -1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.641 -0.953 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.957 -1.532 -3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.263 -0.493 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 25 3.517 -2.378 -4.826 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.721 -3.272 -2.847 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.935 -5.002 -3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.818 -4.560 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.693 -5.730 -4.432 1.00 0.00 H new ATOM 225 N LYS A 26 3.448 -1.700 0.962 1.00 0.00 N ATOM 226 CA LYS A 26 3.524 -2.964 1.698 1.00 0.00 C ATOM 227 C LYS A 26 2.115 -3.435 1.989 1.00 0.00 C ATOM 228 O LYS A 26 1.281 -2.555 2.139 1.00 0.00 O ATOM 229 CB LYS A 26 4.280 -2.743 2.999 1.00 0.00 C ATOM 230 CG LYS A 26 4.489 -4.145 3.564 1.00 0.00 C ATOM 231 CD LYS A 26 5.220 -4.170 4.872 1.00 0.00 C ATOM 232 CE LYS A 26 5.624 -5.416 5.626 1.00 0.00 C ATOM 233 NZ LYS A 26 6.166 -5.022 6.940 1.00 0.00 N ATOM 0 H LYS A 26 2.680 -1.080 1.218 1.00 0.00 H new ATOM 0 HA LYS A 26 4.048 -3.717 1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.231 -2.240 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.711 -2.119 3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.518 -4.623 3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.043 -4.740 2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.141 -3.610 4.709 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.611 -3.588 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.765 -6.075 5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.371 -5.973 5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.053 -5.808 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.175 -4.790 6.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.652 -4.189 7.292 1.00 0.00 H new ATOM 238 N MET A 27 1.938 -4.726 2.237 1.00 0.00 N ATOM 239 CA MET A 27 0.664 -5.407 2.537 1.00 0.00 C ATOM 240 C MET A 27 -0.155 -5.608 1.292 1.00 0.00 C ATOM 241 O MET A 27 0.237 -5.124 0.237 1.00 0.00 O ATOM 242 CB MET A 27 -0.177 -4.634 3.524 1.00 0.00 C ATOM 243 CG MET A 27 0.645 -4.625 4.777 1.00 0.00 C ATOM 244 SD MET A 27 0.530 -6.101 5.811 1.00 0.00 S ATOM 245 CE MET A 27 -1.221 -6.003 6.108 1.00 0.00 C ATOM 0 H MET A 27 2.724 -5.376 2.236 1.00 0.00 H new ATOM 0 HA MET A 27 0.937 -6.370 2.970 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.377 -3.622 3.171 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.143 -5.112 3.685 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.689 -4.479 4.501 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.350 -3.763 5.375 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.468 -6.558 7.013 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.511 -4.960 6.232 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.758 -6.431 5.262 1.00 0.00 H new ATOM 247 N TRP A 28 -1.253 -6.341 1.477 1.00 0.00 N ATOM 248 CA TRP A 28 -2.150 -6.737 0.375 1.00 0.00 C ATOM 249 C TRP A 28 -3.048 -7.895 0.776 1.00 0.00 C ATOM 250 O TRP A 28 -4.254 -7.881 0.584 1.00 0.00 O ATOM 251 CB TRP A 28 -1.349 -7.107 -0.877 1.00 0.00 C ATOM 252 CG TRP A 28 -2.177 -7.479 -2.084 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.790 -6.675 -2.931 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.394 -8.790 -2.473 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.387 -7.450 -3.874 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.156 -8.706 -3.594 1.00 0.00 C ATOM 257 CE3 TRP A 28 -2.012 -9.995 -1.917 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.592 -9.899 -4.227 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.394 -11.170 -2.573 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.170 -11.108 -3.710 1.00 0.00 C ATOM 0 H TRP A 28 -1.551 -6.680 2.392 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.781 -5.878 0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.709 -6.265 -1.141 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.693 -7.943 -0.635 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.813 -5.596 -2.884 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.926 -7.108 -4.669 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.436 -10.029 -1.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.238 -9.862 -5.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.080 -12.129 -2.187 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.454 -12.024 -4.207 1.00 0.00 H new ATOM 268 N CYS A 29 -2.425 -8.799 1.503 1.00 0.00 N ATOM 269 CA CYS A 29 -3.080 -10.030 1.908 1.00 0.00 C ATOM 270 C CYS A 29 -3.021 -10.011 3.422 1.00 0.00 C ATOM 271 O CYS A 29 -2.408 -10.937 3.951 1.00 0.00 O ATOM 272 CB CYS A 29 -2.352 -11.254 1.321 1.00 0.00 C ATOM 273 SG CYS A 29 -3.313 -12.728 1.746 1.00 0.00 S ATOM 0 H CYS A 29 -1.463 -8.706 1.828 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.106 -10.100 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.257 -11.159 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.342 -11.327 1.725 1.00 0.00 H new ATOM 275 N ASP A 30 -3.591 -8.974 4.041 1.00 0.00 N ATOM 276 CA ASP A 30 -3.720 -8.827 5.514 1.00 0.00 C ATOM 277 C ASP A 30 -2.712 -9.696 6.291 1.00 0.00 C ATOM 278 O ASP A 30 -1.582 -9.258 6.504 1.00 0.00 O ATOM 279 CB ASP A 30 -5.177 -9.118 5.923 1.00 0.00 C ATOM 280 CG ASP A 30 -5.737 -10.390 5.265 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.908 -10.400 4.030 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.826 -11.407 5.973 1.00 0.00 O ATOM 0 H ASP A 30 -3.989 -8.187 3.529 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.473 -7.800 5.781 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.232 -9.221 7.007 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.803 -8.268 5.651 1.00 0.00 H new ATOM 284 N ALA A 31 -3.061 -10.970 6.413 1.00 0.00 N ATOM 285 CA ALA A 31 -2.195 -12.041 6.939 1.00 0.00 C ATOM 286 C ALA A 31 -2.924 -13.388 6.983 1.00 0.00 C ATOM 287 O ALA A 31 -2.389 -14.397 7.418 1.00 0.00 O ATOM 288 CB ALA A 31 -1.792 -11.664 8.360 1.00 0.00 C ATOM 0 H ALA A 31 -3.985 -11.308 6.142 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.329 -12.144 6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.149 -12.441 8.774 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.253 -10.717 8.346 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.685 -11.564 8.977 1.00 0.00 H new ATOM 290 N PHE A 32 -4.188 -13.365 6.577 1.00 0.00 N ATOM 291 CA PHE A 32 -5.058 -14.534 6.597 1.00 0.00 C ATOM 292 C PHE A 32 -5.336 -15.050 5.200 1.00 0.00 C ATOM 293 O PHE A 32 -5.961 -16.107 5.116 1.00 0.00 O ATOM 294 CB PHE A 32 -6.370 -14.203 7.308 1.00 0.00 C ATOM 295 CG PHE A 32 -6.096 -14.068 8.799 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.929 -15.217 9.560 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.006 -12.811 9.381 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.663 -15.109 10.917 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.747 -12.705 10.740 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.575 -13.853 11.507 1.00 0.00 C ATOM 0 H PHE A 32 -4.642 -12.524 6.221 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.541 -15.322 7.144 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.789 -13.277 6.915 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.105 -14.987 7.128 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.006 -16.190 9.098 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.137 -11.923 8.781 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.525 -15.998 11.514 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.679 -11.731 11.202 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.372 -13.768 12.564 1.00 0.00 H new ATOM 307 N CYS A 33 -4.971 -14.263 4.177 1.00 0.00 N ATOM 308 CA CYS A 33 -5.187 -14.637 2.762 1.00 0.00 C ATOM 309 C CYS A 33 -6.531 -15.342 2.592 1.00 0.00 C ATOM 310 O CYS A 33 -6.620 -16.408 1.974 1.00 0.00 O ATOM 311 CB CYS A 33 -4.005 -15.469 2.216 1.00 0.00 C ATOM 312 SG CYS A 33 -2.436 -14.557 1.939 1.00 0.00 S ATOM 0 H CYS A 33 -4.521 -13.356 4.300 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.225 -13.727 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.809 -16.285 2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.310 -15.921 1.272 1.00 0.00 H new ATOM 314 N SER A 34 -7.510 -14.848 3.341 1.00 0.00 N ATOM 315 CA SER A 34 -8.812 -15.515 3.437 1.00 0.00 C ATOM 316 C SER A 34 -9.713 -14.993 2.333 1.00 0.00 C ATOM 317 O SER A 34 -10.923 -14.951 2.535 1.00 0.00 O ATOM 318 CB SER A 34 -9.474 -15.259 4.796 1.00 0.00 C ATOM 319 OG SER A 34 -8.804 -15.998 5.812 1.00 0.00 O ATOM 0 H SER A 34 -7.432 -13.992 3.890 1.00 0.00 H new ATOM 0 HA SER A 34 -8.659 -16.589 3.333 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.444 -14.195 5.029 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.524 -15.547 4.758 1.00 0.00 H new ATOM 0 HG SER A 34 -7.877 -16.161 5.540 1.00 0.00 H new ATOM 322 N SER A 35 -9.083 -14.608 1.212 1.00 0.00 N ATOM 323 CA SER A 35 -9.731 -14.003 0.033 1.00 0.00 C ATOM 324 C SER A 35 -9.708 -12.479 0.144 1.00 0.00 C ATOM 325 O SER A 35 -9.153 -11.908 1.086 1.00 0.00 O ATOM 326 CB SER A 35 -11.176 -14.483 -0.196 1.00 0.00 C ATOM 327 OG SER A 35 -11.167 -15.900 -0.345 1.00 0.00 O ATOM 0 H SER A 35 -8.075 -14.712 1.095 1.00 0.00 H new ATOM 0 HA SER A 35 -9.153 -14.332 -0.831 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.808 -14.195 0.644 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.594 -14.012 -1.085 1.00 0.00 H new ATOM 0 HG SER A 35 -12.082 -16.220 -0.490 1.00 0.00 H new ATOM 330 N ARG A 36 -10.368 -11.849 -0.831 1.00 0.00 N ATOM 331 CA ARG A 36 -10.481 -10.381 -0.920 1.00 0.00 C ATOM 332 C ARG A 36 -9.072 -9.774 -1.071 1.00 0.00 C ATOM 333 O ARG A 36 -8.267 -10.250 -1.872 1.00 0.00 O ATOM 334 CB ARG A 36 -11.202 -9.875 0.343 1.00 0.00 C ATOM 335 CG ARG A 36 -12.559 -10.532 0.563 1.00 0.00 C ATOM 336 CD ARG A 36 -13.000 -10.298 2.009 1.00 0.00 C ATOM 337 NE ARG A 36 -13.223 -8.879 2.366 1.00 0.00 N ATOM 338 CZ ARG A 36 -14.353 -8.189 2.182 1.00 0.00 C ATOM 339 NH1 ARG A 36 -15.384 -8.735 1.538 1.00 0.00 N ATOM 340 NH2 ARG A 36 -14.331 -6.866 2.313 1.00 0.00 N ATOM 0 H ARG A 36 -10.844 -12.341 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.062 -10.077 -1.791 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.571 -10.060 1.212 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.336 -8.796 0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.294 -10.116 -0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.497 -11.601 0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.921 -10.853 2.188 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.244 -10.712 2.676 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.441 -8.381 2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.315 -9.688 1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.242 -8.200 1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.460 -6.391 2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.185 -6.326 2.176 1.00 0.00 H new ATOM 347 N GLY A 37 -8.771 -8.819 -0.190 1.00 0.00 N ATOM 348 CA GLY A 37 -7.467 -8.160 -0.106 1.00 0.00 C ATOM 349 C GLY A 37 -7.743 -6.708 -0.400 1.00 0.00 C ATOM 350 O GLY A 37 -7.969 -6.503 -1.586 1.00 0.00 O ATOM 0 H GLY A 37 -9.440 -8.475 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.025 -8.285 0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.765 -8.582 -0.825 1.00 0.00 H new ATOM 352 N LYS A 38 -8.050 -6.002 0.719 1.00 0.00 N ATOM 353 CA LYS A 38 -8.304 -4.557 0.898 1.00 0.00 C ATOM 354 C LYS A 38 -7.553 -3.836 2.027 1.00 0.00 C ATOM 355 O LYS A 38 -7.751 -2.670 2.356 1.00 0.00 O ATOM 356 CB LYS A 38 -9.788 -4.199 0.791 1.00 0.00 C ATOM 357 CG LYS A 38 -9.937 -2.714 0.471 1.00 0.00 C ATOM 358 CD LYS A 38 -11.388 -2.339 0.422 1.00 0.00 C ATOM 359 CE LYS A 38 -11.367 -0.833 0.300 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.745 -0.411 0.251 1.00 0.00 N ATOM 0 H LYS A 38 -8.133 -6.488 1.612 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.811 -4.119 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.261 -4.798 0.013 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.297 -4.432 1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.425 -2.118 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.464 -2.491 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.892 -2.802 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.915 -2.660 1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.852 -0.381 1.148 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.833 -0.523 -0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.911 0.133 -0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.364 -1.246 0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.955 0.185 1.077 1.00 0.00 H new ATOM 365 N VAL A 39 -6.654 -4.607 2.609 1.00 0.00 N ATOM 366 CA VAL A 39 -5.931 -4.167 3.809 1.00 0.00 C ATOM 367 C VAL A 39 -4.432 -4.164 3.505 1.00 0.00 C ATOM 368 O VAL A 39 -3.689 -5.081 3.849 1.00 0.00 O ATOM 369 CB VAL A 39 -6.318 -5.087 4.981 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.465 -4.833 6.228 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.780 -4.864 5.377 1.00 0.00 C ATOM 0 H VAL A 39 -6.401 -5.539 2.280 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.199 -3.151 4.098 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.153 -6.106 4.632 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.777 -5.507 7.026 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.415 -5.010 5.993 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.595 -3.801 6.553 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.037 -5.522 6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.921 -3.826 5.680 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.425 -5.084 4.526 1.00 0.00 H new ATOM 373 N VAL A 40 -4.036 -3.092 2.832 1.00 0.00 N ATOM 374 CA VAL A 40 -2.620 -2.908 2.517 1.00 0.00 C ATOM 375 C VAL A 40 -2.055 -1.857 3.506 1.00 0.00 C ATOM 376 O VAL A 40 -2.693 -1.454 4.463 1.00 0.00 O ATOM 377 CB VAL A 40 -2.446 -2.588 1.017 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.014 -2.656 0.537 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.954 -3.675 0.100 1.00 0.00 C ATOM 0 H VAL A 40 -4.654 -2.352 2.499 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.033 -3.816 2.658 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.943 -1.619 0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.975 -2.419 -0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.410 -1.938 1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.623 -3.661 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.798 -3.379 -0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.413 -4.600 0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.018 -3.832 0.276 1.00 0.00 H new ATOM 381 N GLU A 41 -0.833 -1.444 3.229 1.00 0.00 N ATOM 382 CA GLU A 41 -0.059 -0.472 4.015 1.00 0.00 C ATOM 383 C GLU A 41 0.526 0.615 3.169 1.00 0.00 C ATOM 384 O GLU A 41 0.212 1.743 3.537 1.00 0.00 O ATOM 385 CB GLU A 41 1.151 -1.050 4.697 1.00 0.00 C ATOM 386 CG GLU A 41 0.719 -1.843 5.896 1.00 0.00 C ATOM 387 CD GLU A 41 0.013 -1.126 7.001 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.221 -0.956 6.899 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.786 -0.863 7.937 1.00 0.00 O ATOM 0 H GLU A 41 -0.320 -1.785 2.416 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.800 -0.118 4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.702 -1.688 4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.827 -0.251 5.001 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.066 -2.643 5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.605 -2.316 6.319 1.00 0.00 H new ATOM 391 N LEU A 42 1.155 0.251 2.052 1.00 0.00 N ATOM 392 CA LEU A 42 1.588 1.212 1.019 1.00 0.00 C ATOM 393 C LEU A 42 1.195 2.660 1.257 1.00 0.00 C ATOM 394 O LEU A 42 0.210 3.189 0.838 1.00 0.00 O ATOM 395 CB LEU A 42 1.030 0.749 -0.300 1.00 0.00 C ATOM 396 CG LEU A 42 -0.430 0.511 -0.582 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.241 0.407 0.656 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.913 1.804 -1.072 1.00 0.00 C ATOM 0 H LEU A 42 1.382 -0.718 1.831 1.00 0.00 H new ATOM 0 HA LEU A 42 2.678 1.219 1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.363 1.478 -1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.536 -0.189 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.515 -0.376 -1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.285 0.236 0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.878 -0.424 1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.157 1.333 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.975 1.731 -1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.762 2.563 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.362 2.082 -1.970 1.00 0.00 H new ATOM 400 N GLY A 43 1.934 3.239 2.130 1.00 0.00 N ATOM 401 CA GLY A 43 1.569 4.378 2.933 1.00 0.00 C ATOM 402 C GLY A 43 2.571 5.447 2.771 1.00 0.00 C ATOM 403 O GLY A 43 2.314 6.459 3.417 1.00 0.00 O ATOM 0 H GLY A 43 2.881 2.916 2.327 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.585 4.742 2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.500 4.088 3.981 1.00 0.00 H new ATOM 405 N CYS A 44 3.696 5.035 2.179 1.00 0.00 N ATOM 406 CA CYS A 44 5.055 5.551 2.364 1.00 0.00 C ATOM 407 C CYS A 44 5.161 6.280 3.677 1.00 0.00 C ATOM 408 O CYS A 44 4.356 6.096 4.575 1.00 0.00 O ATOM 409 CB CYS A 44 5.463 6.303 1.135 1.00 0.00 C ATOM 410 SG CYS A 44 6.555 7.733 1.084 1.00 0.00 S ATOM 0 H CYS A 44 3.678 4.271 1.504 1.00 0.00 H new ATOM 0 HA CYS A 44 5.791 4.752 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.915 5.564 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.534 6.625 0.665 1.00 0.00 H new ATOM 412 N ALA A 45 6.351 6.758 3.908 1.00 0.00 N ATOM 413 CA ALA A 45 6.651 7.302 5.238 1.00 0.00 C ATOM 414 C ALA A 45 8.076 7.823 5.254 1.00 0.00 C ATOM 415 O ALA A 45 8.724 7.670 6.283 1.00 0.00 O ATOM 416 CB ALA A 45 6.481 6.228 6.344 1.00 0.00 C ATOM 0 H ALA A 45 7.115 6.791 3.233 1.00 0.00 H new ATOM 0 HA ALA A 45 5.949 8.110 5.443 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.711 6.666 7.315 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.453 5.865 6.344 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.159 5.397 6.151 1.00 0.00 H new ATOM 418 N ALA A 46 8.554 8.316 4.101 1.00 0.00 N ATOM 419 CA ALA A 46 9.911 8.887 3.913 1.00 0.00 C ATOM 420 C ALA A 46 10.407 8.552 2.500 1.00 0.00 C ATOM 421 O ALA A 46 10.017 9.196 1.534 1.00 0.00 O ATOM 422 CB ALA A 46 10.987 8.465 4.947 1.00 0.00 C ATOM 0 H ALA A 46 7.998 8.332 3.246 1.00 0.00 H new ATOM 0 HA ALA A 46 9.785 9.958 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.934 8.946 4.704 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.671 8.769 5.945 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.113 7.383 4.920 1.00 0.00 H new ATOM 424 N THR A 47 11.203 7.491 2.398 1.00 0.00 N ATOM 425 CA THR A 47 11.795 7.048 1.126 1.00 0.00 C ATOM 426 C THR A 47 11.704 5.529 1.030 1.00 0.00 C ATOM 427 O THR A 47 12.720 4.885 0.835 1.00 0.00 O ATOM 428 CB THR A 47 13.256 7.550 1.018 1.00 0.00 C ATOM 429 OG1 THR A 47 13.226 8.970 0.944 1.00 0.00 O ATOM 430 CG2 THR A 47 14.053 7.067 -0.205 1.00 0.00 C ATOM 0 H THR A 47 11.460 6.908 3.194 1.00 0.00 H new ATOM 0 HA THR A 47 11.243 7.473 0.287 1.00 0.00 H new ATOM 0 HB THR A 47 13.759 7.144 1.895 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.141 9.313 0.876 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.060 7.484 -0.171 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.110 5.979 -0.195 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.555 7.396 -1.117 1.00 0.00 H new ATOM 433 N CYS A 48 10.542 4.943 1.333 1.00 0.00 N ATOM 434 CA CYS A 48 10.373 3.467 1.262 1.00 0.00 C ATOM 435 C CYS A 48 11.623 2.767 1.796 1.00 0.00 C ATOM 436 O CYS A 48 12.556 2.439 1.051 1.00 0.00 O ATOM 437 CB CYS A 48 10.190 2.885 -0.144 1.00 0.00 C ATOM 438 SG CYS A 48 9.555 1.175 -0.341 1.00 0.00 S ATOM 0 H CYS A 48 9.707 5.450 1.627 1.00 0.00 H new ATOM 0 HA CYS A 48 9.467 3.294 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.516 3.548 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.156 2.934 -0.646 1.00 0.00 H new ATOM 440 N PRO A 49 11.660 2.595 3.110 1.00 0.00 N ATOM 441 CA PRO A 49 12.816 1.970 3.754 1.00 0.00 C ATOM 442 C PRO A 49 12.944 0.486 3.380 1.00 0.00 C ATOM 443 O PRO A 49 13.715 -0.225 4.013 1.00 0.00 O ATOM 444 CB PRO A 49 12.539 2.183 5.240 1.00 0.00 C ATOM 445 CG PRO A 49 11.013 2.190 5.349 1.00 0.00 C ATOM 446 CD PRO A 49 10.544 2.826 4.045 1.00 0.00 C ATOM 0 HA PRO A 49 13.769 2.399 3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.976 1.387 5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.966 3.122 5.593 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.618 1.181 5.464 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.679 2.763 6.214 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.622 2.367 3.687 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.343 3.890 4.170 1.00 0.00 H new ATOM 447 N SER A 50 12.140 0.044 2.402 1.00 0.00 N ATOM 448 CA SER A 50 12.060 -1.346 1.920 1.00 0.00 C ATOM 449 C SER A 50 11.254 -2.211 2.872 1.00 0.00 C ATOM 450 O SER A 50 10.291 -2.825 2.424 1.00 0.00 O ATOM 451 CB SER A 50 13.424 -2.015 1.738 1.00 0.00 C ATOM 452 OG SER A 50 14.161 -1.292 0.758 1.00 0.00 O ATOM 0 H SER A 50 11.503 0.667 1.905 1.00 0.00 H new ATOM 0 HA SER A 50 11.576 -1.272 0.946 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.966 -2.030 2.683 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.298 -3.052 1.427 1.00 0.00 H new ATOM 0 HG SER A 50 15.038 -1.711 0.634 1.00 0.00 H new ATOM 455 N LYS A 51 11.554 -2.082 4.171 1.00 0.00 N ATOM 456 CA LYS A 51 10.918 -2.852 5.252 1.00 0.00 C ATOM 457 C LYS A 51 11.391 -4.306 5.174 1.00 0.00 C ATOM 458 O LYS A 51 12.589 -4.576 5.199 1.00 0.00 O ATOM 459 CB LYS A 51 9.394 -2.752 5.157 1.00 0.00 C ATOM 460 CG LYS A 51 8.931 -1.314 5.120 1.00 0.00 C ATOM 461 CD LYS A 51 7.451 -1.431 4.870 1.00 0.00 C ATOM 462 CE LYS A 51 6.713 -1.721 6.181 1.00 0.00 C ATOM 463 NZ LYS A 51 5.260 -1.616 5.931 1.00 0.00 N ATOM 0 H LYS A 51 12.259 -1.427 4.508 1.00 0.00 H new ATOM 0 HA LYS A 51 11.209 -2.440 6.218 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.050 -3.268 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.942 -3.258 6.010 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.141 -0.800 6.058 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.429 -0.752 4.330 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.075 -0.507 4.430 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.258 -2.228 4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.964 -2.717 6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.017 -1.013 6.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.742 -2.123 6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.979 -0.615 5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.036 -2.037 5.007 1.00 0.00 H new ATOM 468 N LYS A 52 10.433 -5.216 5.196 1.00 0.00 N ATOM 469 CA LYS A 52 10.683 -6.646 5.175 1.00 0.00 C ATOM 470 C LYS A 52 9.902 -7.322 4.050 1.00 0.00 C ATOM 471 O LYS A 52 9.093 -6.664 3.396 1.00 0.00 O ATOM 472 CB LYS A 52 10.270 -7.138 6.558 1.00 0.00 C ATOM 473 CG LYS A 52 11.354 -6.767 7.558 1.00 0.00 C ATOM 474 CD LYS A 52 11.036 -7.453 8.873 1.00 0.00 C ATOM 475 CE LYS A 52 11.979 -6.916 9.941 1.00 0.00 C ATOM 476 NZ LYS A 52 11.718 -7.610 11.203 1.00 0.00 N ATOM 0 H LYS A 52 9.442 -4.977 5.230 1.00 0.00 H new ATOM 0 HA LYS A 52 11.727 -6.886 4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.320 -6.690 6.849 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.123 -8.218 6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.332 -7.079 7.192 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.394 -5.686 7.692 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.000 -7.268 9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.151 -8.532 8.774 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.015 -7.065 9.637 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.834 -5.843 10.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.359 -7.248 11.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.733 -7.446 11.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.877 -8.630 11.077 1.00 0.00 H new ATOM 481 N PRO A 53 10.155 -8.614 3.842 1.00 0.00 N ATOM 482 CA PRO A 53 9.462 -9.409 2.827 1.00 0.00 C ATOM 483 C PRO A 53 8.016 -9.630 3.270 1.00 0.00 C ATOM 484 O PRO A 53 7.139 -8.898 2.815 1.00 0.00 O ATOM 485 CB PRO A 53 10.307 -10.681 2.717 1.00 0.00 C ATOM 486 CG PRO A 53 10.904 -10.875 4.110 1.00 0.00 C ATOM 487 CD PRO A 53 11.161 -9.443 4.548 1.00 0.00 C ATOM 0 HA PRO A 53 9.377 -8.943 1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.698 -11.536 2.425 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.087 -10.574 1.964 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.215 -11.389 4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.821 -11.464 4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.061 -9.342 5.629 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.173 -9.132 4.291 1.00 0.00 H new ATOM 488 N TYR A 54 7.837 -10.515 4.261 1.00 0.00 N ATOM 489 CA TYR A 54 6.533 -10.953 4.799 1.00 0.00 C ATOM 490 C TYR A 54 5.500 -11.007 3.662 1.00 0.00 C ATOM 491 O TYR A 54 5.900 -11.089 2.516 1.00 0.00 O ATOM 492 CB TYR A 54 6.154 -9.992 5.933 1.00 0.00 C ATOM 493 CG TYR A 54 4.800 -10.334 6.564 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.670 -11.503 7.303 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.683 -9.571 6.253 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.422 -11.907 7.744 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.426 -9.988 6.681 1.00 0.00 C ATOM 498 CZ TYR A 54 2.310 -11.152 7.420 1.00 0.00 C ATOM 499 OH TYR A 54 1.099 -11.512 7.879 1.00 0.00 O ATOM 0 H TYR A 54 8.623 -10.965 4.730 1.00 0.00 H new ATOM 0 HA TYR A 54 6.574 -11.961 5.213 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.927 -10.019 6.701 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.124 -8.973 5.547 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.543 -12.096 7.533 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.789 -8.660 5.683 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.318 -12.804 8.336 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.548 -9.408 6.438 1.00 0.00 H new ATOM 0 HH TYR A 54 0.869 -10.965 8.659 1.00 0.00 H new ATOM 506 N GLU A 55 4.215 -10.974 4.004 1.00 0.00 N ATOM 507 CA GLU A 55 3.079 -10.905 3.081 1.00 0.00 C ATOM 508 C GLU A 55 3.485 -10.313 1.720 1.00 0.00 C ATOM 509 O GLU A 55 4.071 -10.982 0.882 1.00 0.00 O ATOM 510 CB GLU A 55 1.963 -10.068 3.722 1.00 0.00 C ATOM 511 CG GLU A 55 0.597 -10.586 3.330 1.00 0.00 C ATOM 512 CD GLU A 55 0.498 -10.484 1.820 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.111 -9.373 1.407 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.855 -11.458 1.127 1.00 0.00 O ATOM 0 H GLU A 55 3.920 -10.996 4.980 1.00 0.00 H new ATOM 0 HA GLU A 55 2.721 -11.917 2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.066 -10.090 4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.062 -9.027 3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.468 -11.618 3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.189 -10.001 3.808 1.00 0.00 H new ATOM 516 N GLU A 56 3.115 -9.062 1.495 1.00 0.00 N ATOM 517 CA GLU A 56 3.424 -8.383 0.241 1.00 0.00 C ATOM 518 C GLU A 56 4.134 -7.096 0.584 1.00 0.00 C ATOM 519 O GLU A 56 3.858 -6.510 1.625 1.00 0.00 O ATOM 520 CB GLU A 56 2.140 -8.085 -0.527 1.00 0.00 C ATOM 521 CG GLU A 56 1.540 -9.371 -1.097 1.00 0.00 C ATOM 522 CD GLU A 56 2.410 -9.977 -2.184 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.331 -10.748 -1.843 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.145 -9.590 -3.338 1.00 0.00 O ATOM 0 H GLU A 56 2.599 -8.493 2.165 1.00 0.00 H new ATOM 0 HA GLU A 56 4.053 -9.012 -0.389 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.419 -7.603 0.133 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.349 -7.385 -1.336 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.408 -10.096 -0.293 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.550 -9.160 -1.502 1.00 0.00 H new ATOM 526 N VAL A 57 4.957 -6.669 -0.361 1.00 0.00 N ATOM 527 CA VAL A 57 5.789 -5.456 -0.225 1.00 0.00 C ATOM 528 C VAL A 57 6.180 -5.045 -1.651 1.00 0.00 C ATOM 529 O VAL A 57 5.795 -5.670 -2.631 1.00 0.00 O ATOM 530 CB VAL A 57 7.053 -5.744 0.627 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.094 -4.627 0.764 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.683 -5.971 2.075 1.00 0.00 C ATOM 0 H VAL A 57 5.076 -7.148 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 57 5.244 -4.660 0.283 1.00 0.00 H new ATOM 0 HB VAL A 57 7.473 -6.587 0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.919 -4.973 1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.471 -4.358 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.633 -3.754 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.585 -6.171 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.189 -5.082 2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.008 -6.824 2.149 1.00 0.00 H new ATOM 534 N THR A 58 6.898 -3.933 -1.711 1.00 0.00 N ATOM 535 CA THR A 58 7.502 -3.391 -2.945 1.00 0.00 C ATOM 536 C THR A 58 8.218 -2.078 -2.582 1.00 0.00 C ATOM 537 O THR A 58 8.364 -1.783 -1.399 1.00 0.00 O ATOM 538 CB THR A 58 6.380 -3.203 -3.966 1.00 0.00 C ATOM 539 OG1 THR A 58 6.793 -2.623 -5.196 1.00 0.00 O ATOM 540 CG2 THR A 58 5.429 -2.223 -3.378 1.00 0.00 C ATOM 0 H THR A 58 7.088 -3.360 -0.889 1.00 0.00 H new ATOM 0 HA THR A 58 8.243 -4.057 -3.386 1.00 0.00 H new ATOM 0 HB THR A 58 5.976 -4.194 -4.174 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.683 -2.957 -5.433 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.606 -2.054 -4.072 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.038 -2.614 -2.439 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.946 -1.282 -3.192 1.00 0.00 H new ATOM 543 N CYS A 59 8.330 -1.206 -3.580 1.00 0.00 N ATOM 544 CA CYS A 59 9.000 0.096 -3.522 1.00 0.00 C ATOM 545 C CYS A 59 9.007 0.704 -4.925 1.00 0.00 C ATOM 546 O CYS A 59 9.785 0.320 -5.797 1.00 0.00 O ATOM 547 CB CYS A 59 10.447 -0.052 -3.027 1.00 0.00 C ATOM 548 SG CYS A 59 10.715 -0.261 -1.226 1.00 0.00 S ATOM 0 H CYS A 59 7.936 -1.396 -4.501 1.00 0.00 H new ATOM 0 HA CYS A 59 8.463 0.740 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.888 -0.910 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 59 11.003 0.829 -3.349 1.00 0.00 H new ATOM 550 N CYS A 60 8.054 1.596 -5.146 1.00 0.00 N ATOM 551 CA CYS A 60 7.979 2.302 -6.434 1.00 0.00 C ATOM 552 C CYS A 60 8.423 3.730 -6.270 1.00 0.00 C ATOM 553 O CYS A 60 9.022 3.959 -5.240 1.00 0.00 O ATOM 554 CB CYS A 60 6.557 2.236 -6.906 1.00 0.00 C ATOM 555 SG CYS A 60 6.389 0.520 -7.529 1.00 0.00 S ATOM 0 H CYS A 60 7.332 1.851 -4.472 1.00 0.00 H new ATOM 0 HA CYS A 60 8.638 1.837 -7.167 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.856 2.439 -6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.360 2.968 -7.689 1.00 0.00 H new ATOM 557 N SER A 61 8.030 4.638 -7.150 1.00 0.00 N ATOM 558 CA SER A 61 8.435 6.066 -7.138 1.00 0.00 C ATOM 559 C SER A 61 8.391 6.663 -8.544 1.00 0.00 C ATOM 560 O SER A 61 9.308 7.320 -9.040 1.00 0.00 O ATOM 561 CB SER A 61 9.887 6.255 -6.706 1.00 0.00 C ATOM 562 OG SER A 61 10.126 7.622 -6.383 1.00 0.00 O ATOM 0 H SER A 61 7.402 4.412 -7.921 1.00 0.00 H new ATOM 0 HA SER A 61 7.740 6.545 -6.448 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.103 5.626 -5.843 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.557 5.939 -7.506 1.00 0.00 H new ATOM 0 HG SER A 61 10.094 8.162 -7.200 1.00 0.00 H new ATOM 565 N THR A 62 7.325 6.350 -9.253 1.00 0.00 N ATOM 566 CA THR A 62 7.198 6.832 -10.642 1.00 0.00 C ATOM 567 C THR A 62 5.825 7.452 -10.832 1.00 0.00 C ATOM 568 O THR A 62 5.219 7.191 -11.858 1.00 0.00 O ATOM 569 CB THR A 62 7.470 5.699 -11.665 1.00 0.00 C ATOM 570 OG1 THR A 62 8.834 5.325 -11.532 1.00 0.00 O ATOM 571 CG2 THR A 62 7.284 6.010 -13.163 1.00 0.00 C ATOM 0 H THR A 62 6.547 5.782 -8.917 1.00 0.00 H new ATOM 0 HA THR A 62 7.954 7.595 -10.826 1.00 0.00 H new ATOM 0 HB THR A 62 6.722 4.945 -11.419 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.040 4.607 -12.166 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.511 5.120 -13.750 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.253 6.312 -13.347 1.00 0.00 H new ATOM 0 HG23 THR A 62 7.956 6.818 -13.453 1.00 0.00 H new ATOM 574 N ASP A 63 5.305 8.124 -9.802 1.00 0.00 N ATOM 575 CA ASP A 63 3.953 8.729 -9.806 1.00 0.00 C ATOM 576 C ASP A 63 3.055 7.885 -8.922 1.00 0.00 C ATOM 577 O ASP A 63 2.009 8.370 -8.548 1.00 0.00 O ATOM 578 CB ASP A 63 3.277 8.775 -11.183 1.00 0.00 C ATOM 579 CG ASP A 63 2.091 9.661 -11.360 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.007 9.157 -11.005 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.349 10.766 -11.872 1.00 0.00 O ATOM 0 H ASP A 63 5.810 8.270 -8.928 1.00 0.00 H new ATOM 0 HA ASP A 63 4.085 9.755 -9.464 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.029 9.077 -11.912 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.974 7.760 -11.439 1.00 0.00 H new ATOM 583 N LYS A 64 3.301 6.605 -8.768 1.00 0.00 N ATOM 584 CA LYS A 64 2.456 5.716 -7.955 1.00 0.00 C ATOM 585 C LYS A 64 2.898 4.294 -8.209 1.00 0.00 C ATOM 586 O LYS A 64 3.775 4.103 -9.051 1.00 0.00 O ATOM 587 CB LYS A 64 1.025 5.794 -8.441 1.00 0.00 C ATOM 588 CG LYS A 64 0.053 5.188 -7.481 1.00 0.00 C ATOM 589 CD LYS A 64 -1.142 5.423 -8.336 1.00 0.00 C ATOM 590 CE LYS A 64 -2.230 4.711 -7.485 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.494 4.514 -7.640 1.00 0.00 N ATOM 0 H LYS A 64 4.095 6.133 -9.200 1.00 0.00 H new ATOM 0 HA LYS A 64 2.535 6.003 -6.907 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.760 6.838 -8.609 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.944 5.286 -9.402 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.242 4.135 -7.273 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.011 5.700 -6.520 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.351 6.483 -8.477 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.037 4.985 -9.328 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.830 3.706 -7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.167 5.212 -6.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.828 3.831 -6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.003 5.413 -7.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.673 4.139 -8.593 1.00 0.00 H new ATOM 596 N CYS A 65 2.387 3.411 -7.346 1.00 0.00 N ATOM 597 CA CYS A 65 2.544 1.953 -7.448 1.00 0.00 C ATOM 598 C CYS A 65 2.250 1.282 -6.120 1.00 0.00 C ATOM 599 O CYS A 65 3.079 0.658 -5.460 1.00 0.00 O ATOM 600 CB CYS A 65 3.971 1.693 -7.778 1.00 0.00 C ATOM 601 SG CYS A 65 4.491 -0.007 -8.032 1.00 0.00 S ATOM 0 H CYS A 65 1.838 3.696 -6.535 1.00 0.00 H new ATOM 0 HA CYS A 65 1.859 1.563 -8.201 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.210 2.252 -8.683 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.579 2.110 -6.975 1.00 0.00 H new ATOM 603 N ASN A 66 1.093 1.684 -5.653 1.00 0.00 N ATOM 604 CA ASN A 66 0.544 1.139 -4.429 1.00 0.00 C ATOM 605 C ASN A 66 -0.979 1.131 -4.480 1.00 0.00 C ATOM 606 O ASN A 66 -1.634 1.587 -3.568 1.00 0.00 O ATOM 607 CB ASN A 66 1.227 1.931 -3.329 1.00 0.00 C ATOM 608 CG ASN A 66 0.820 3.370 -3.352 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.038 3.977 -2.641 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.337 3.931 -4.380 1.00 0.00 N ATOM 0 H ASN A 66 0.509 2.390 -6.102 1.00 0.00 H new ATOM 0 HA ASN A 66 0.745 0.083 -4.247 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.979 1.498 -2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.308 1.856 -3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.096 4.895 -4.611 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.990 3.414 -4.968 1.00 0.00 H new ATOM 614 N PRO A 67 -1.549 0.670 -5.587 1.00 0.00 N ATOM 615 CA PRO A 67 -2.984 0.627 -5.780 1.00 0.00 C ATOM 616 C PRO A 67 -3.674 -0.321 -4.856 1.00 0.00 C ATOM 617 O PRO A 67 -3.228 -0.511 -3.720 1.00 0.00 O ATOM 618 CB PRO A 67 -3.241 0.628 -7.277 1.00 0.00 C ATOM 619 CG PRO A 67 -2.076 -0.226 -7.737 1.00 0.00 C ATOM 620 CD PRO A 67 -0.932 0.111 -6.792 1.00 0.00 C ATOM 0 HA PRO A 67 -3.512 1.516 -5.437 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.206 0.193 -7.536 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.219 1.631 -7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.324 -1.286 -7.692 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.810 -0.005 -8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.349 -0.779 -6.554 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.249 0.828 -7.248 1.00 0.00 H new ATOM 621 N HIS A 68 -4.829 -0.759 -5.339 1.00 0.00 N ATOM 622 CA HIS A 68 -5.573 -1.809 -4.679 1.00 0.00 C ATOM 623 C HIS A 68 -6.904 -2.017 -5.392 1.00 0.00 C ATOM 624 O HIS A 68 -7.650 -1.053 -5.571 1.00 0.00 O ATOM 625 CB HIS A 68 -5.755 -1.406 -3.228 1.00 0.00 C ATOM 626 CG HIS A 68 -6.497 -2.435 -2.475 1.00 0.00 C ATOM 627 ND1 HIS A 68 -5.930 -3.551 -2.119 1.00 0.00 N ATOM 628 CD2 HIS A 68 -7.776 -2.414 -2.163 1.00 0.00 C ATOM 629 CE1 HIS A 68 -6.908 -4.175 -1.614 1.00 0.00 C ATOM 630 NE2 HIS A 68 -8.065 -3.555 -1.654 1.00 0.00 N ATOM 0 H HIS A 68 -5.267 -0.399 -6.187 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.041 -2.760 -4.715 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.780 -1.248 -2.767 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.290 -0.458 -3.176 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -4.958 -3.844 -2.220 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.456 -1.588 -2.309 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.798 -5.157 -1.177 1.00 0.00 H new ATOM 633 N PRO A 69 -7.128 -3.257 -5.820 1.00 0.00 N ATOM 634 CA PRO A 69 -8.357 -3.639 -6.527 1.00 0.00 C ATOM 635 C PRO A 69 -9.520 -3.695 -5.538 1.00 0.00 C ATOM 636 O PRO A 69 -9.342 -3.256 -4.409 1.00 0.00 O ATOM 637 CB PRO A 69 -8.008 -5.004 -7.117 1.00 0.00 C ATOM 638 CG PRO A 69 -7.008 -5.611 -6.131 1.00 0.00 C ATOM 639 CD PRO A 69 -6.221 -4.410 -5.621 1.00 0.00 C ATOM 0 HA PRO A 69 -8.674 -2.940 -7.301 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.895 -5.630 -7.217 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.573 -4.906 -8.112 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.514 -6.131 -5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.357 -6.337 -6.618 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.954 -4.528 -4.571 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.290 -4.282 -6.174 1.00 0.00 H new ATOM 640 N LYS A 70 -10.643 -4.271 -5.956 1.00 0.00 N ATOM 641 CA LYS A 70 -11.840 -4.454 -5.117 1.00 0.00 C ATOM 642 C LYS A 70 -12.271 -3.097 -4.549 1.00 0.00 C ATOM 643 O LYS A 70 -13.004 -2.359 -5.208 1.00 0.00 O ATOM 644 CB LYS A 70 -11.566 -5.491 -4.021 1.00 0.00 C ATOM 645 CG LYS A 70 -12.828 -5.692 -3.197 1.00 0.00 C ATOM 646 CD LYS A 70 -12.522 -6.655 -2.078 1.00 0.00 C ATOM 647 CE LYS A 70 -13.734 -6.669 -1.179 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.420 -7.644 -0.152 1.00 0.00 N ATOM 0 H LYS A 70 -10.757 -4.633 -6.903 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.664 -4.841 -5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.254 -6.435 -4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.749 -5.155 -3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.172 -4.740 -2.793 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.631 -6.082 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.318 -7.652 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.635 -6.341 -1.528 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -13.918 -5.685 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.632 -6.949 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.286 -8.149 0.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.725 -8.325 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -13.023 -7.159 0.678 1.00 0.00 H new ATOM 653 N GLN A 71 -11.729 -2.761 -3.382 1.00 0.00 N ATOM 654 CA GLN A 71 -11.967 -1.464 -2.762 1.00 0.00 C ATOM 655 C GLN A 71 -13.454 -1.387 -2.437 1.00 0.00 C ATOM 656 O GLN A 71 -14.123 -2.404 -2.247 1.00 0.00 O ATOM 657 CB GLN A 71 -11.520 -0.304 -3.666 1.00 0.00 C ATOM 658 CG GLN A 71 -10.017 -0.283 -3.889 1.00 0.00 C ATOM 659 CD GLN A 71 -9.249 0.119 -2.633 1.00 0.00 C ATOM 660 OE1 GLN A 71 -9.738 0.399 -1.561 1.00 0.00 O ATOM 661 NE2 GLN A 71 -7.967 0.234 -2.762 1.00 0.00 N ATOM 0 H GLN A 71 -11.118 -3.375 -2.844 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.374 -1.368 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.025 -0.383 -4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.831 0.640 -3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.687 -1.270 -4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.781 0.413 -4.694 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.521 0.007 -3.651 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.402 0.552 -1.975 1.00 0.00 H new ATOM 665 N ARG A 72 -13.894 -0.161 -2.219 1.00 0.00 N ATOM 666 CA ARG A 72 -15.294 0.114 -1.909 1.00 0.00 C ATOM 667 C ARG A 72 -15.690 1.433 -2.549 1.00 0.00 C ATOM 668 O ARG A 72 -15.090 2.472 -2.246 1.00 0.00 O ATOM 669 CB ARG A 72 -15.577 0.152 -0.406 1.00 0.00 C ATOM 670 CG ARG A 72 -15.461 -1.236 0.238 1.00 0.00 C ATOM 671 CD ARG A 72 -15.286 -1.147 1.761 1.00 0.00 C ATOM 672 NE ARG A 72 -14.148 -0.343 2.284 1.00 0.00 N ATOM 673 CZ ARG A 72 -13.922 -0.063 3.563 1.00 0.00 C ATOM 674 NH1 ARG A 72 -14.797 -0.452 4.465 1.00 0.00 N ATOM 675 NH2 ARG A 72 -12.833 0.603 3.925 1.00 0.00 N ATOM 0 H ARG A 72 -13.301 0.668 -2.250 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.890 -0.704 -2.314 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.878 0.835 0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.578 0.548 -0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -16.353 -1.819 0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -14.613 -1.767 -0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.205 -0.738 2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.184 -2.162 2.146 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.485 0.025 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.633 -0.960 4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -14.639 -0.245 5.451 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.161 0.904 3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.668 0.814 4.909 1.00 0.00 H new ATOM 682 N PRO A 73 -16.728 1.369 -3.383 1.00 0.00 N ATOM 683 CA PRO A 73 -17.287 2.548 -4.060 1.00 0.00 C ATOM 684 C PRO A 73 -18.100 3.435 -3.094 1.00 0.00 C ATOM 685 O PRO A 73 -19.166 3.939 -3.430 1.00 0.00 O ATOM 686 CB PRO A 73 -18.117 1.934 -5.192 1.00 0.00 C ATOM 687 CG PRO A 73 -18.610 0.603 -4.625 1.00 0.00 C ATOM 688 CD PRO A 73 -17.457 0.132 -3.746 1.00 0.00 C ATOM 0 HA PRO A 73 -16.533 3.236 -4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -18.950 2.580 -5.469 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.516 1.785 -6.089 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.527 0.729 -4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.827 -0.113 -5.417 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.822 -0.387 -2.859 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.812 -0.565 -4.280 1.00 0.00 H new ATOM 689 N GLY A 74 -17.557 3.604 -1.881 1.00 0.00 N ATOM 690 CA GLY A 74 -18.217 4.347 -0.787 1.00 0.00 C ATOM 691 C GLY A 74 -17.710 3.933 0.604 1.00 0.00 C ATOM 692 O GLY A 74 -17.601 4.839 1.456 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.380 2.735 0.758 1.00 99.99 O ATOM 0 H GLY A 74 -16.644 3.229 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.050 5.415 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.293 4.183 -0.840 1.00 0.00 H new