USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, 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 68 HIS : no HD1:sc= -13.6! C(o=-24!,f=-35!) USER MOD Set 1.2: A 71 GLN : amide:sc= -10.6! C(o=-24!,f=-25!) USER MOD Set 2.1: A 24 TYR OH : rot -129:sc= -4.07! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 155:sc= -0.919 (180deg=-2.27!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 160:sc= -7.06! (180deg=-8.45!) USER MOD Single : A 4 HIS :FLIP no HD1:sc= -4.12! C(o=-5!,f=-4.1!) USER MOD Single : A 6 THR OG1 : rot 98:sc=0.000502 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 10:sc= 0.988 USER MOD Single : A 15 THR OG1 : rot 8:sc= 1.58 USER MOD Single : A 27 MET CE :methyl -156:sc= -0.391 (180deg=-1.76!) USER MOD Single : A 34 SER OG : rot 26:sc= 0.361 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -130:sc= -12.4! (180deg=-17.2!) 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= -0.829 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.843 USER MOD Single : A 61 SER OG : rot 60:sc= 0.0171 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -126:sc= 0.703! (180deg=-1.62!) USER MOD Single : A 66 ASN :FLIP amide:sc= -9.53! C(o=-17!,f=-9.5!) USER MOD Single : A 70 LYS NZ :NH3+ 155:sc= -9.49! (180deg=-10.9!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.845 11.756 -5.138 1.00 0.00 N ATOM 13 CA VAL A 2 4.366 10.417 -5.406 1.00 0.00 C ATOM 14 C VAL A 2 3.148 9.540 -5.666 1.00 0.00 C ATOM 15 O VAL A 2 2.484 9.846 -6.614 1.00 0.00 O ATOM 16 CB VAL A 2 5.096 9.758 -4.243 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.623 8.508 -4.955 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.853 10.639 -3.234 1.00 0.00 C ATOM 0 HA VAL A 2 5.079 10.514 -6.224 1.00 0.00 H new ATOM 0 HB VAL A 2 4.541 9.463 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.189 7.899 -4.250 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.785 7.929 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.271 8.805 -5.780 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.313 10.008 -2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.627 11.204 -3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.156 11.330 -2.759 1.00 0.00 H new ATOM 20 N CYS A 3 2.905 8.480 -4.854 1.00 0.00 N ATOM 21 CA CYS A 3 1.973 7.422 -5.151 1.00 0.00 C ATOM 22 C CYS A 3 0.639 8.065 -4.928 1.00 0.00 C ATOM 23 O CYS A 3 0.442 8.813 -3.993 1.00 0.00 O ATOM 24 CB CYS A 3 2.129 6.230 -4.215 1.00 0.00 C ATOM 25 SG CYS A 3 1.812 6.665 -2.471 1.00 0.00 S ATOM 0 H CYS A 3 3.376 8.357 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 3 2.120 7.027 -6.156 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.442 5.440 -4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.138 5.828 -4.308 1.00 0.00 H new ATOM 27 N HIS A 4 -0.293 7.646 -5.720 1.00 0.00 N ATOM 28 CA HIS A 4 -1.644 8.193 -5.659 1.00 0.00 C ATOM 29 C HIS A 4 -2.649 7.091 -5.355 1.00 0.00 C ATOM 30 O HIS A 4 -3.592 6.838 -6.105 1.00 0.00 O ATOM 31 CB HIS A 4 -1.982 8.925 -6.962 1.00 0.00 C ATOM 32 CG HIS A 4 -1.099 10.132 -7.244 1.00 0.00 C ATOM 33 ND1 HIS A 4 -1.166 11.355 -6.730 1.00 0.00 N flip ATOM 34 CD2 HIS A 4 -0.130 10.138 -8.153 1.00 0.00 C flip ATOM 35 CE1 HIS A 4 -0.257 12.119 -7.319 1.00 0.00 C flip ATOM 36 NE2 HIS A 4 0.389 11.357 -8.196 1.00 0.00 N flip ATOM 0 H HIS A 4 -0.160 6.923 -6.427 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.697 8.920 -4.849 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.897 8.224 -7.792 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.022 9.250 -6.924 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.181 9.296 -8.753 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.075 13.165 -7.123 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.154 11.659 -8.799 1.00 0.00 H new ATOM 39 N THR A 5 -2.281 6.249 -4.392 1.00 0.00 N ATOM 40 CA THR A 5 -3.188 5.185 -3.933 1.00 0.00 C ATOM 41 C THR A 5 -3.322 5.103 -2.435 1.00 0.00 C ATOM 42 O THR A 5 -2.925 6.232 -2.074 1.00 0.00 O ATOM 43 CB THR A 5 -2.745 3.816 -4.198 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.249 3.712 -5.429 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.008 2.943 -4.230 1.00 0.00 C ATOM 0 H THR A 5 -1.378 6.276 -3.918 1.00 0.00 H new ATOM 0 HA THR A 5 -4.087 5.474 -4.476 1.00 0.00 H new ATOM 0 HB THR A 5 -1.787 3.632 -3.712 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.730 1.907 -4.425 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.519 3.006 -3.269 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.674 3.295 -5.018 1.00 0.00 H new ATOM 48 N THR A 6 -3.767 4.011 -1.841 1.00 0.00 N ATOM 49 CA THR A 6 -3.924 3.524 -0.427 1.00 0.00 C ATOM 50 C THR A 6 -2.753 4.241 0.228 1.00 0.00 C ATOM 51 O THR A 6 -2.570 5.371 -0.060 1.00 0.00 O ATOM 52 CB THR A 6 -3.842 2.002 -0.192 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.538 1.092 -1.032 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.086 1.575 1.260 1.00 0.00 C ATOM 0 H THR A 6 -4.105 3.270 -2.455 1.00 0.00 H new ATOM 0 HA THR A 6 -4.923 3.730 -0.042 1.00 0.00 H new ATOM 0 HB THR A 6 -2.800 1.901 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.926 0.742 -1.713 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.010 0.490 1.338 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.340 2.038 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.082 1.892 1.570 1.00 0.00 H new ATOM 57 N ALA A 7 -2.299 3.890 1.399 1.00 0.00 N ATOM 58 CA ALA A 7 -1.366 4.742 2.187 1.00 0.00 C ATOM 59 C ALA A 7 -2.019 5.202 3.460 1.00 0.00 C ATOM 60 O ALA A 7 -2.302 6.380 3.555 1.00 0.00 O ATOM 61 CB ALA A 7 -0.623 5.969 1.527 1.00 0.00 C ATOM 0 H ALA A 7 -2.547 3.014 1.858 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.548 4.035 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.008 6.455 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.005 5.618 0.700 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.358 6.682 1.153 1.00 0.00 H new ATOM 63 N THR A 8 -2.426 4.227 4.299 1.00 0.00 N ATOM 64 CA THR A 8 -3.197 4.563 5.521 1.00 0.00 C ATOM 65 C THR A 8 -4.664 4.706 5.130 1.00 0.00 C ATOM 66 O THR A 8 -5.145 5.816 4.976 1.00 0.00 O ATOM 67 CB THR A 8 -2.736 5.917 6.124 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.383 5.791 6.520 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.567 6.573 7.230 1.00 0.00 C ATOM 0 H THR A 8 -2.244 3.233 4.164 1.00 0.00 H new ATOM 0 HA THR A 8 -3.042 3.775 6.258 1.00 0.00 H new ATOM 0 HB THR A 8 -2.890 6.624 5.309 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.074 6.639 6.902 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.098 7.510 7.531 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.572 6.774 6.859 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.624 5.903 8.088 1.00 0.00 H new ATOM 72 N SER A 9 -5.283 3.538 4.794 1.00 0.00 N ATOM 73 CA SER A 9 -6.720 3.441 4.485 1.00 0.00 C ATOM 74 C SER A 9 -7.053 3.510 2.964 1.00 0.00 C ATOM 75 O SER A 9 -6.219 3.007 2.182 1.00 0.00 O ATOM 76 CB SER A 9 -7.460 4.504 5.320 1.00 0.00 C ATOM 77 OG SER A 9 -7.547 4.364 6.709 1.00 0.00 O ATOM 0 H SER A 9 -4.792 2.646 4.733 1.00 0.00 H new ATOM 0 HA SER A 9 -7.070 2.447 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.983 5.464 5.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.478 4.568 4.936 1.00 0.00 H new ATOM 0 HG SER A 9 -8.045 5.121 7.084 1.00 0.00 H new ATOM 80 N PRO A 10 -8.175 4.017 2.475 1.00 0.00 N ATOM 81 CA PRO A 10 -8.453 4.178 1.035 1.00 0.00 C ATOM 82 C PRO A 10 -7.637 5.302 0.394 1.00 0.00 C ATOM 83 O PRO A 10 -7.529 5.366 -0.825 1.00 0.00 O ATOM 84 CB PRO A 10 -9.957 4.450 0.965 1.00 0.00 C ATOM 85 CG PRO A 10 -10.269 5.220 2.241 1.00 0.00 C ATOM 86 CD PRO A 10 -9.460 4.353 3.167 1.00 0.00 C ATOM 0 HA PRO A 10 -8.165 3.291 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.214 5.031 0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.526 3.521 0.913 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.930 6.256 2.214 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.331 5.238 2.485 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.264 4.874 4.104 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.008 3.445 3.416 1.00 0.00 H new ATOM 87 N ILE A 11 -7.202 6.266 1.226 1.00 0.00 N ATOM 88 CA ILE A 11 -6.400 7.418 0.774 1.00 0.00 C ATOM 89 C ILE A 11 -7.195 8.118 -0.281 1.00 0.00 C ATOM 90 O ILE A 11 -8.451 7.900 -0.299 1.00 0.00 O ATOM 91 CB ILE A 11 -4.986 6.985 0.295 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.307 6.764 1.607 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.020 8.004 -0.318 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.727 5.438 2.181 1.00 0.00 C ATOM 0 H ILE A 11 -7.396 6.269 2.227 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.207 8.106 1.597 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.155 6.219 -0.462 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.225 6.788 1.476 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.562 7.567 2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.089 7.506 -0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.469 8.440 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.814 8.792 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.229 5.282 3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.807 5.431 2.329 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.450 4.639 1.493 1.00 0.00 H new ATOM 96 N SER A 12 -6.572 8.813 -1.133 1.00 0.00 N ATOM 97 CA SER A 12 -7.137 9.537 -2.267 1.00 0.00 C ATOM 98 C SER A 12 -6.062 10.168 -3.124 1.00 0.00 C ATOM 99 O SER A 12 -6.239 11.286 -3.542 1.00 0.00 O ATOM 100 CB SER A 12 -8.025 10.654 -1.696 1.00 0.00 C ATOM 101 OG SER A 12 -9.224 10.063 -1.221 1.00 0.00 O ATOM 0 H SER A 12 -5.559 8.923 -1.082 1.00 0.00 H new ATOM 0 HA SER A 12 -7.696 8.841 -2.893 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.511 11.174 -0.888 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.244 11.396 -2.464 1.00 0.00 H new ATOM 0 HG SER A 12 -9.130 9.088 -1.221 1.00 0.00 H new ATOM 104 N ALA A 13 -4.880 9.490 -3.229 1.00 0.00 N ATOM 105 CA ALA A 13 -3.761 9.983 -4.034 1.00 0.00 C ATOM 106 C ALA A 13 -2.678 10.536 -3.132 1.00 0.00 C ATOM 107 O ALA A 13 -1.533 10.378 -3.555 1.00 0.00 O ATOM 108 CB ALA A 13 -4.019 11.034 -5.127 1.00 0.00 C ATOM 0 H ALA A 13 -4.695 8.603 -2.760 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.487 9.083 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.080 11.283 -5.621 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.720 10.633 -5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.441 11.932 -4.676 1.00 0.00 H new ATOM 110 N VAL A 14 -3.069 11.102 -1.987 1.00 0.00 N ATOM 111 CA VAL A 14 -2.200 11.668 -0.924 1.00 0.00 C ATOM 112 C VAL A 14 -0.767 11.673 -1.387 1.00 0.00 C ATOM 113 O VAL A 14 -0.390 12.775 -1.873 1.00 0.00 O ATOM 114 CB VAL A 14 -2.309 10.934 0.430 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.211 11.303 1.441 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.645 11.297 1.070 1.00 0.00 C ATOM 0 H VAL A 14 -4.058 11.188 -1.753 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.552 12.685 -0.750 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.207 9.872 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.363 10.743 2.364 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.235 11.057 1.024 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.256 12.371 1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.740 10.787 2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.693 12.375 1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.459 10.989 0.413 1.00 0.00 H new ATOM 118 N THR A 15 -0.167 10.516 -1.317 1.00 0.00 N ATOM 119 CA THR A 15 1.184 10.177 -1.789 1.00 0.00 C ATOM 120 C THR A 15 2.042 9.993 -0.569 1.00 0.00 C ATOM 121 O THR A 15 3.211 10.288 -0.551 1.00 0.00 O ATOM 122 CB THR A 15 1.615 11.345 -2.676 1.00 0.00 C ATOM 123 OG1 THR A 15 1.111 11.321 -3.992 1.00 0.00 O ATOM 124 CG2 THR A 15 2.991 11.823 -2.545 1.00 0.00 C ATOM 0 H THR A 15 -0.631 9.710 -0.898 1.00 0.00 H new ATOM 0 HA THR A 15 1.253 9.258 -2.371 1.00 0.00 H new ATOM 0 HB THR A 15 1.073 12.163 -2.201 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.456 10.597 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.155 12.652 -3.233 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.163 12.160 -1.523 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.681 11.013 -2.781 1.00 0.00 H new ATOM 127 N CYS A 16 1.455 9.502 0.520 1.00 0.00 N ATOM 128 CA CYS A 16 2.261 9.248 1.704 1.00 0.00 C ATOM 129 C CYS A 16 2.787 10.575 2.280 1.00 0.00 C ATOM 130 O CYS A 16 2.224 11.654 1.976 1.00 0.00 O ATOM 131 CB CYS A 16 3.361 8.288 1.170 1.00 0.00 C ATOM 132 SG CYS A 16 5.018 8.974 0.669 1.00 0.00 S ATOM 0 H CYS A 16 0.463 9.280 0.605 1.00 0.00 H new ATOM 0 HA CYS A 16 1.730 8.799 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.539 7.536 1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.948 7.768 0.305 1.00 0.00 H new ATOM 174 N LEU A 22 8.266 8.788 -4.415 1.00 0.00 N ATOM 175 CA LEU A 22 8.273 7.410 -3.800 1.00 0.00 C ATOM 176 C LEU A 22 7.200 7.183 -2.744 1.00 0.00 C ATOM 177 O LEU A 22 6.611 8.114 -2.146 1.00 0.00 O ATOM 178 CB LEU A 22 9.637 7.181 -3.148 1.00 0.00 C ATOM 179 CG LEU A 22 10.811 7.311 -4.128 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.096 8.543 -5.009 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.106 7.015 -3.427 1.00 0.00 C ATOM 0 HA LEU A 22 8.065 6.711 -4.610 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.769 7.898 -2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.655 6.187 -2.701 1.00 0.00 H new ATOM 0 HG LEU A 22 10.424 6.601 -4.859 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.990 8.364 -5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.248 8.722 -5.670 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.252 9.416 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.932 7.110 -4.132 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.246 7.720 -2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.082 5.999 -3.032 1.00 0.00 H new ATOM 183 N CYS A 23 6.811 5.950 -2.579 1.00 0.00 N ATOM 184 CA CYS A 23 5.759 5.566 -1.637 1.00 0.00 C ATOM 185 C CYS A 23 5.881 4.108 -1.290 1.00 0.00 C ATOM 186 O CYS A 23 5.602 3.237 -2.124 1.00 0.00 O ATOM 187 CB CYS A 23 4.367 5.759 -2.201 1.00 0.00 C ATOM 188 SG CYS A 23 3.659 7.430 -2.164 1.00 0.00 S ATOM 0 H CYS A 23 7.210 5.164 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 23 5.891 6.209 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.377 5.423 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.692 5.098 -1.658 1.00 0.00 H new ATOM 190 N TYR A 24 6.363 3.854 -0.087 1.00 0.00 N ATOM 191 CA TYR A 24 6.571 2.482 0.371 1.00 0.00 C ATOM 192 C TYR A 24 5.255 1.639 0.177 1.00 0.00 C ATOM 193 O TYR A 24 4.169 1.991 0.460 1.00 0.00 O ATOM 194 CB TYR A 24 7.128 2.514 1.808 1.00 0.00 C ATOM 195 CG TYR A 24 6.180 2.201 2.949 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.847 2.387 2.832 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.571 1.459 4.053 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.847 1.792 3.539 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.586 0.976 4.866 1.00 0.00 C ATOM 200 CZ TYR A 24 4.239 1.062 4.626 1.00 0.00 C ATOM 201 OH TYR A 24 3.292 0.636 5.463 1.00 0.00 O ATOM 0 H TYR A 24 6.618 4.572 0.591 1.00 0.00 H new ATOM 0 HA TYR A 24 7.320 1.967 -0.231 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.957 1.808 1.860 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.543 3.507 1.982 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.535 3.098 2.082 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.614 1.270 4.262 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.809 1.891 3.258 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.895 0.484 5.776 1.00 0.00 H new ATOM 0 HH TYR A 24 3.532 0.882 6.381 1.00 0.00 H new ATOM 208 N ARG A 25 5.370 0.584 -0.618 1.00 0.00 N ATOM 209 CA ARG A 25 4.145 -0.209 -0.687 1.00 0.00 C ATOM 210 C ARG A 25 4.316 -1.514 0.072 1.00 0.00 C ATOM 211 O ARG A 25 5.323 -2.166 -0.072 1.00 0.00 O ATOM 212 CB ARG A 25 3.585 -0.238 -2.099 1.00 0.00 C ATOM 213 CG ARG A 25 2.476 -1.285 -2.204 1.00 0.00 C ATOM 214 CD ARG A 25 2.058 -1.477 -3.645 1.00 0.00 C ATOM 215 NE ARG A 25 2.740 -2.635 -4.202 1.00 0.00 N ATOM 216 CZ ARG A 25 2.328 -3.874 -3.996 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.252 -4.126 -3.264 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.028 -4.867 -4.513 1.00 0.00 N ATOM 0 H ARG A 25 6.180 0.281 -1.159 1.00 0.00 H new ATOM 0 HA ARG A 25 3.324 0.263 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.194 0.745 -2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.380 -0.467 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.823 -2.232 -1.791 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.617 -0.974 -1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.978 -1.614 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.299 -0.587 -4.226 1.00 0.00 H new ATOM 0 HE ARG A 25 3.570 -2.485 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.726 -3.357 -2.848 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.950 -5.089 -3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.867 -4.670 -5.058 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.729 -5.831 -4.367 1.00 0.00 H new ATOM 225 N LYS A 26 3.435 -1.696 1.046 1.00 0.00 N ATOM 226 CA LYS A 26 3.493 -2.949 1.805 1.00 0.00 C ATOM 227 C LYS A 26 2.076 -3.421 2.060 1.00 0.00 C ATOM 228 O LYS A 26 1.237 -2.545 2.187 1.00 0.00 O ATOM 229 CB LYS A 26 4.217 -2.703 3.120 1.00 0.00 C ATOM 230 CG LYS A 26 4.414 -4.096 3.709 1.00 0.00 C ATOM 231 CD LYS A 26 5.128 -4.092 5.025 1.00 0.00 C ATOM 232 CE LYS A 26 5.506 -5.326 5.819 1.00 0.00 C ATOM 233 NZ LYS A 26 6.016 -4.907 7.139 1.00 0.00 N ATOM 0 H LYS A 26 2.708 -1.037 1.323 1.00 0.00 H new ATOM 0 HA LYS A 26 4.034 -3.713 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.171 -2.200 2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.630 -2.070 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.440 -4.570 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.976 -4.705 3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.058 -3.549 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.519 -3.483 5.693 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.640 -5.977 5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.265 -5.899 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.881 -5.678 7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.029 -4.683 7.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.498 -4.064 7.460 1.00 0.00 H new ATOM 238 N MET A 27 1.904 -4.710 2.334 1.00 0.00 N ATOM 239 CA MET A 27 0.631 -5.401 2.612 1.00 0.00 C ATOM 240 C MET A 27 -0.170 -5.580 1.348 1.00 0.00 C ATOM 241 O MET A 27 0.239 -5.081 0.310 1.00 0.00 O ATOM 242 CB MET A 27 -0.208 -4.637 3.608 1.00 0.00 C ATOM 243 CG MET A 27 0.594 -4.646 4.881 1.00 0.00 C ATOM 244 SD MET A 27 0.471 -6.161 5.859 1.00 0.00 S ATOM 245 CE MET A 27 -1.282 -6.079 6.145 1.00 0.00 C ATOM 0 H MET A 27 2.697 -5.350 2.372 1.00 0.00 H new ATOM 0 HA MET A 27 0.886 -6.375 3.030 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.396 -3.619 3.267 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.180 -5.110 3.750 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.642 -4.477 4.632 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.274 -3.807 5.499 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.530 -6.639 7.046 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.582 -5.039 6.270 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.810 -6.509 5.294 1.00 0.00 H new ATOM 247 N TRP A 28 -1.257 -6.344 1.496 1.00 0.00 N ATOM 248 CA TRP A 28 -2.134 -6.719 0.374 1.00 0.00 C ATOM 249 C TRP A 28 -3.032 -7.908 0.718 1.00 0.00 C ATOM 250 O TRP A 28 -4.221 -7.915 0.521 1.00 0.00 O ATOM 251 CB TRP A 28 -1.322 -7.031 -0.885 1.00 0.00 C ATOM 252 CG TRP A 28 -2.135 -7.374 -2.109 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.760 -6.548 -2.924 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.334 -8.671 -2.558 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.347 -7.309 -3.913 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.075 -8.556 -3.652 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.915 -9.891 -2.025 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.497 -9.748 -4.352 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.277 -11.049 -2.739 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.037 -10.960 -3.860 1.00 0.00 C ATOM 0 H TRP A 28 -1.556 -6.721 2.395 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.773 -5.858 0.179 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.695 -6.170 -1.115 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.653 -7.864 -0.669 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.804 -5.473 -2.834 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.892 -6.961 -4.702 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.342 -9.944 -1.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.141 -9.697 -5.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.947 -12.017 -2.392 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.293 -11.867 -4.388 1.00 0.00 H new ATOM 268 N CYS A 29 -2.391 -8.818 1.436 1.00 0.00 N ATOM 269 CA CYS A 29 -3.023 -10.077 1.793 1.00 0.00 C ATOM 270 C CYS A 29 -3.003 -10.109 3.310 1.00 0.00 C ATOM 271 O CYS A 29 -2.354 -11.021 3.824 1.00 0.00 O ATOM 272 CB CYS A 29 -2.255 -11.258 1.168 1.00 0.00 C ATOM 273 SG CYS A 29 -3.159 -12.768 1.582 1.00 0.00 S ATOM 0 H CYS A 29 -1.438 -8.708 1.781 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.043 -10.162 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.181 -11.139 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.237 -11.302 1.555 1.00 0.00 H new ATOM 275 N ASP A 30 -3.536 -9.067 3.958 1.00 0.00 N ATOM 276 CA ASP A 30 -3.738 -8.981 5.426 1.00 0.00 C ATOM 277 C ASP A 30 -2.749 -9.870 6.209 1.00 0.00 C ATOM 278 O ASP A 30 -1.624 -9.442 6.475 1.00 0.00 O ATOM 279 CB ASP A 30 -5.209 -9.283 5.780 1.00 0.00 C ATOM 280 CG ASP A 30 -5.755 -10.538 5.080 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.888 -10.520 3.843 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.852 -11.573 5.763 1.00 0.00 O ATOM 0 H ASP A 30 -3.852 -8.230 3.469 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.521 -7.959 5.737 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.298 -9.409 6.859 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.825 -8.426 5.508 1.00 0.00 H new ATOM 284 N ALA A 31 -3.089 -11.149 6.261 1.00 0.00 N ATOM 285 CA ALA A 31 -2.237 -12.237 6.781 1.00 0.00 C ATOM 286 C ALA A 31 -2.948 -13.593 6.738 1.00 0.00 C ATOM 287 O ALA A 31 -2.422 -14.612 7.152 1.00 0.00 O ATOM 288 CB ALA A 31 -1.920 -11.933 8.237 1.00 0.00 C ATOM 0 H ALA A 31 -3.996 -11.482 5.933 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.342 -12.292 6.161 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.290 -12.724 8.645 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.395 -10.980 8.304 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.847 -11.877 8.807 1.00 0.00 H new ATOM 290 N PHE A 32 -4.205 -13.560 6.299 1.00 0.00 N ATOM 291 CA PHE A 32 -5.059 -14.737 6.252 1.00 0.00 C ATOM 292 C PHE A 32 -5.286 -15.210 4.831 1.00 0.00 C ATOM 293 O PHE A 32 -5.912 -16.262 4.695 1.00 0.00 O ATOM 294 CB PHE A 32 -6.397 -14.441 6.932 1.00 0.00 C ATOM 295 CG PHE A 32 -6.170 -14.358 8.434 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.018 -15.532 9.159 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.103 -13.122 9.063 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.793 -15.471 10.525 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.892 -13.063 10.431 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.734 -14.237 11.163 1.00 0.00 C ATOM 0 H PHE A 32 -4.658 -12.710 5.965 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.551 -15.539 6.788 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.812 -13.504 6.560 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.120 -15.223 6.701 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.075 -16.489 8.661 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.215 -12.213 8.490 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.664 -16.380 11.093 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.850 -12.106 10.930 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.565 -14.189 12.229 1.00 0.00 H new ATOM 307 N CYS A 33 -4.876 -14.401 3.847 1.00 0.00 N ATOM 308 CA CYS A 33 -5.040 -14.733 2.411 1.00 0.00 C ATOM 309 C CYS A 33 -6.377 -15.427 2.169 1.00 0.00 C ATOM 310 O CYS A 33 -6.435 -16.483 1.514 1.00 0.00 O ATOM 311 CB CYS A 33 -3.832 -15.535 1.876 1.00 0.00 C ATOM 312 SG CYS A 33 -2.265 -14.597 1.681 1.00 0.00 S ATOM 0 H CYS A 33 -4.423 -13.502 4.013 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.060 -13.806 1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.650 -16.372 2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.102 -15.958 0.908 1.00 0.00 H new ATOM 314 N SER A 34 -7.379 -14.961 2.885 1.00 0.00 N ATOM 315 CA SER A 34 -8.685 -15.636 2.922 1.00 0.00 C ATOM 316 C SER A 34 -9.552 -15.085 1.804 1.00 0.00 C ATOM 317 O SER A 34 -10.769 -15.059 1.961 1.00 0.00 O ATOM 318 CB SER A 34 -9.391 -15.428 4.265 1.00 0.00 C ATOM 319 OG SER A 34 -8.754 -16.198 5.279 1.00 0.00 O ATOM 0 H SER A 34 -7.326 -14.117 3.455 1.00 0.00 H new ATOM 0 HA SER A 34 -8.524 -16.706 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.372 -14.372 4.534 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.439 -15.718 4.182 1.00 0.00 H new ATOM 0 HG SER A 34 -7.816 -16.344 5.038 1.00 0.00 H new ATOM 322 N SER A 35 -8.883 -14.664 0.721 1.00 0.00 N ATOM 323 CA SER A 35 -9.483 -14.025 -0.463 1.00 0.00 C ATOM 324 C SER A 35 -9.467 -12.516 -0.264 1.00 0.00 C ATOM 325 O SER A 35 -8.888 -11.974 0.678 1.00 0.00 O ATOM 326 CB SER A 35 -10.917 -14.500 -0.767 1.00 0.00 C ATOM 327 OG SER A 35 -10.893 -15.909 -0.966 1.00 0.00 O ATOM 0 H SER A 35 -7.871 -14.762 0.641 1.00 0.00 H new ATOM 0 HA SER A 35 -8.883 -14.317 -1.325 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.583 -14.245 0.057 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.302 -13.998 -1.655 1.00 0.00 H new ATOM 0 HG SER A 35 -11.799 -16.228 -1.159 1.00 0.00 H new ATOM 330 N ARG A 36 -10.177 -11.837 -1.154 1.00 0.00 N ATOM 331 CA ARG A 36 -10.267 -10.381 -1.067 1.00 0.00 C ATOM 332 C ARG A 36 -8.884 -9.738 -1.226 1.00 0.00 C ATOM 333 O ARG A 36 -8.066 -10.178 -2.041 1.00 0.00 O ATOM 334 CB ARG A 36 -11.114 -9.919 0.121 1.00 0.00 C ATOM 335 CG ARG A 36 -12.439 -10.660 0.138 1.00 0.00 C ATOM 336 CD ARG A 36 -13.140 -10.150 1.372 1.00 0.00 C ATOM 337 NE ARG A 36 -14.328 -10.966 1.624 1.00 0.00 N ATOM 338 CZ ARG A 36 -15.114 -10.812 2.684 1.00 0.00 C ATOM 339 NH1 ARG A 36 -14.888 -9.865 3.586 1.00 0.00 N ATOM 340 NH2 ARG A 36 -16.145 -11.626 2.841 1.00 0.00 N ATOM 0 H ARG A 36 -10.690 -12.257 -1.930 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.835 -10.000 -1.916 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.576 -10.098 1.052 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.290 -8.845 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.020 -10.456 -0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.290 -11.739 0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.468 -10.191 2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.423 -9.106 1.238 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.566 -11.693 0.949 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.095 -9.233 3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.507 -9.769 4.391 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.326 -12.358 2.154 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.759 -11.522 3.649 1.00 0.00 H new ATOM 347 N GLY A 37 -8.676 -8.754 -0.375 1.00 0.00 N ATOM 348 CA GLY A 37 -7.389 -8.074 -0.228 1.00 0.00 C ATOM 349 C GLY A 37 -7.617 -6.604 -0.461 1.00 0.00 C ATOM 350 O GLY A 37 -7.608 -6.297 -1.648 1.00 0.00 O ATOM 0 H GLY A 37 -9.401 -8.394 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.978 -8.244 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.666 -8.467 -0.943 1.00 0.00 H new ATOM 352 N LYS A 38 -7.981 -5.939 0.632 1.00 0.00 N ATOM 353 CA LYS A 38 -8.223 -4.490 0.795 1.00 0.00 C ATOM 354 C LYS A 38 -7.497 -3.844 1.992 1.00 0.00 C ATOM 355 O LYS A 38 -7.668 -2.689 2.372 1.00 0.00 O ATOM 356 CB LYS A 38 -9.742 -4.255 0.837 1.00 0.00 C ATOM 357 CG LYS A 38 -10.057 -2.767 0.970 1.00 0.00 C ATOM 358 CD LYS A 38 -11.431 -2.404 0.517 1.00 0.00 C ATOM 359 CE LYS A 38 -11.451 -0.910 0.720 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.845 -0.614 0.555 1.00 0.00 N ATOM 0 H LYS A 38 -8.130 -6.436 1.510 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.785 -3.983 -0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.201 -4.649 -0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.176 -4.800 1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.937 -2.471 2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.330 -2.197 0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.601 -2.675 -0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.199 -2.905 1.106 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.086 -0.626 1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.832 -0.389 -0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.956 0.170 -0.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.338 -1.455 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.253 -0.342 1.472 1.00 0.00 H new ATOM 365 N VAL A 39 -6.660 -4.657 2.611 1.00 0.00 N ATOM 366 CA VAL A 39 -5.950 -4.241 3.826 1.00 0.00 C ATOM 367 C VAL A 39 -4.451 -4.214 3.521 1.00 0.00 C ATOM 368 O VAL A 39 -3.695 -5.122 3.840 1.00 0.00 O ATOM 369 CB VAL A 39 -6.325 -5.194 4.976 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.477 -4.962 6.231 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.790 -4.994 5.376 1.00 0.00 C ATOM 0 H VAL A 39 -6.450 -5.606 2.301 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.236 -3.238 4.144 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.146 -6.202 4.603 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.782 -5.660 7.011 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.425 -5.121 5.994 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.619 -3.940 6.583 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.041 -5.674 6.190 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.941 -3.965 5.703 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.432 -5.200 4.520 1.00 0.00 H new ATOM 373 N VAL A 40 -4.070 -3.115 2.867 1.00 0.00 N ATOM 374 CA VAL A 40 -2.660 -2.912 2.552 1.00 0.00 C ATOM 375 C VAL A 40 -2.101 -1.848 3.524 1.00 0.00 C ATOM 376 O VAL A 40 -2.763 -1.446 4.491 1.00 0.00 O ATOM 377 CB VAL A 40 -2.494 -2.592 1.048 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.064 -2.655 0.569 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.013 -3.674 0.128 1.00 0.00 C ATOM 0 H VAL A 40 -4.698 -2.374 2.554 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.067 -3.814 2.704 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.993 -1.624 1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.026 -2.419 -0.495 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.463 -1.934 1.122 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.669 -3.658 0.733 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.860 -3.374 -0.909 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.476 -4.603 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.077 -3.826 0.309 1.00 0.00 H new ATOM 381 N GLU A 41 -0.900 -1.425 3.264 1.00 0.00 N ATOM 382 CA GLU A 41 -0.131 -0.439 4.047 1.00 0.00 C ATOM 383 C GLU A 41 0.451 0.649 3.198 1.00 0.00 C ATOM 384 O GLU A 41 0.165 1.785 3.562 1.00 0.00 O ATOM 385 CB GLU A 41 1.056 -1.035 4.754 1.00 0.00 C ATOM 386 CG GLU A 41 0.605 -1.819 5.954 1.00 0.00 C ATOM 387 CD GLU A 41 -0.103 -1.067 7.040 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.336 -0.893 6.926 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.655 -0.782 7.983 1.00 0.00 O ATOM 0 H GLU A 41 -0.379 -1.765 2.456 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.869 -0.059 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.606 -1.684 4.073 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.739 -0.244 5.063 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.056 -2.614 5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.480 -2.299 6.392 1.00 0.00 H new ATOM 391 N LEU A 42 1.141 0.280 2.109 1.00 0.00 N ATOM 392 CA LEU A 42 1.558 1.214 1.045 1.00 0.00 C ATOM 393 C LEU A 42 1.183 2.672 1.264 1.00 0.00 C ATOM 394 O LEU A 42 0.155 3.149 0.899 1.00 0.00 O ATOM 395 CB LEU A 42 1.003 0.714 -0.275 1.00 0.00 C ATOM 396 CG LEU A 42 -0.467 0.565 -0.597 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.269 0.408 0.644 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.967 1.878 -1.069 1.00 0.00 C ATOM 0 H LEU A 42 1.429 -0.683 1.938 1.00 0.00 H new ATOM 0 HA LEU A 42 2.648 1.219 1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.412 1.373 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.445 -0.270 -0.432 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.557 -0.271 -1.291 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.323 0.303 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.937 -0.480 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.137 1.286 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.027 1.799 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.827 2.624 -0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.415 2.179 -1.960 1.00 0.00 H new ATOM 400 N GLY A 43 1.916 3.283 2.127 1.00 0.00 N ATOM 401 CA GLY A 43 1.610 4.438 2.964 1.00 0.00 C ATOM 402 C GLY A 43 2.581 5.555 2.727 1.00 0.00 C ATOM 403 O GLY A 43 2.385 6.648 3.232 1.00 0.00 O ATOM 0 H GLY A 43 2.868 2.960 2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.597 4.783 2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.637 4.146 4.014 1.00 0.00 H new ATOM 405 N CYS A 44 3.732 5.014 2.360 1.00 0.00 N ATOM 406 CA CYS A 44 5.071 5.528 2.560 1.00 0.00 C ATOM 407 C CYS A 44 5.184 6.056 3.969 1.00 0.00 C ATOM 408 O CYS A 44 4.272 6.043 4.791 1.00 0.00 O ATOM 409 CB CYS A 44 5.373 6.439 1.409 1.00 0.00 C ATOM 410 SG CYS A 44 6.507 7.847 1.466 1.00 0.00 S ATOM 0 H CYS A 44 3.750 4.120 1.869 1.00 0.00 H new ATOM 0 HA CYS A 44 5.869 4.786 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.735 5.796 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.413 6.842 1.087 1.00 0.00 H new ATOM 412 N ALA A 45 6.430 6.261 4.293 1.00 0.00 N ATOM 413 CA ALA A 45 6.751 6.612 5.672 1.00 0.00 C ATOM 414 C ALA A 45 8.137 7.239 5.731 1.00 0.00 C ATOM 415 O ALA A 45 8.874 6.907 6.651 1.00 0.00 O ATOM 416 CB ALA A 45 6.645 5.347 6.549 1.00 0.00 C ATOM 0 H ALA A 45 7.224 6.197 3.656 1.00 0.00 H new ATOM 0 HA ALA A 45 6.045 7.348 6.056 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.883 5.600 7.582 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.630 4.952 6.497 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.346 4.594 6.188 1.00 0.00 H new ATOM 418 N ALA A 46 8.486 8.015 4.694 1.00 0.00 N ATOM 419 CA ALA A 46 9.765 8.758 4.537 1.00 0.00 C ATOM 420 C ALA A 46 10.326 8.500 3.136 1.00 0.00 C ATOM 421 O ALA A 46 9.953 9.174 2.186 1.00 0.00 O ATOM 422 CB ALA A 46 10.871 8.507 5.591 1.00 0.00 C ATOM 0 H ALA A 46 7.861 8.154 3.900 1.00 0.00 H new ATOM 0 HA ALA A 46 9.488 9.800 4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.745 9.113 5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.500 8.778 6.579 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.148 7.453 5.584 1.00 0.00 H new ATOM 424 N THR A 47 11.172 7.475 3.023 1.00 0.00 N ATOM 425 CA THR A 47 11.822 7.111 1.752 1.00 0.00 C ATOM 426 C THR A 47 11.733 5.604 1.535 1.00 0.00 C ATOM 427 O THR A 47 12.745 4.960 1.329 1.00 0.00 O ATOM 428 CB THR A 47 13.287 7.618 1.741 1.00 0.00 C ATOM 429 OG1 THR A 47 13.257 9.041 1.771 1.00 0.00 O ATOM 430 CG2 THR A 47 14.140 7.219 0.526 1.00 0.00 C ATOM 0 H THR A 47 11.429 6.872 3.805 1.00 0.00 H new ATOM 0 HA THR A 47 11.304 7.592 0.922 1.00 0.00 H new ATOM 0 HB THR A 47 13.754 7.149 2.607 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.174 9.388 1.766 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.143 7.632 0.634 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.200 6.132 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.683 7.609 -0.383 1.00 0.00 H new ATOM 433 N CYS A 48 10.554 5.005 1.757 1.00 0.00 N ATOM 434 CA CYS A 48 10.380 3.550 1.541 1.00 0.00 C ATOM 435 C CYS A 48 11.577 2.801 2.138 1.00 0.00 C ATOM 436 O CYS A 48 12.544 2.476 1.437 1.00 0.00 O ATOM 437 CB CYS A 48 10.262 3.141 0.047 1.00 0.00 C ATOM 438 SG CYS A 48 9.629 1.436 -0.192 1.00 0.00 S ATOM 0 H CYS A 48 9.717 5.490 2.080 1.00 0.00 H new ATOM 0 HA CYS A 48 9.441 3.287 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.600 3.841 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.241 3.227 -0.424 1.00 0.00 H new ATOM 440 N PRO A 49 11.576 2.616 3.466 1.00 0.00 N ATOM 441 CA PRO A 49 12.692 1.963 4.150 1.00 0.00 C ATOM 442 C PRO A 49 12.802 0.474 3.778 1.00 0.00 C ATOM 443 O PRO A 49 13.505 -0.265 4.452 1.00 0.00 O ATOM 444 CB PRO A 49 12.376 2.173 5.632 1.00 0.00 C ATOM 445 CG PRO A 49 10.849 2.219 5.689 1.00 0.00 C ATOM 446 CD PRO A 49 10.441 2.878 4.371 1.00 0.00 C ATOM 0 HA PRO A 49 13.661 2.377 3.870 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.773 1.362 6.242 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.816 3.098 6.006 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.424 1.220 5.782 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.500 2.795 6.546 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.516 2.452 3.983 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.271 3.947 4.497 1.00 0.00 H new ATOM 447 N SER A 50 12.072 0.073 2.726 1.00 0.00 N ATOM 448 CA SER A 50 11.978 -1.311 2.226 1.00 0.00 C ATOM 449 C SER A 50 11.165 -2.188 3.162 1.00 0.00 C ATOM 450 O SER A 50 10.190 -2.776 2.708 1.00 0.00 O ATOM 451 CB SER A 50 13.343 -1.975 2.039 1.00 0.00 C ATOM 452 OG SER A 50 14.071 -1.259 1.049 1.00 0.00 O ATOM 0 H SER A 50 11.510 0.725 2.179 1.00 0.00 H new ATOM 0 HA SER A 50 11.488 -1.226 1.256 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.892 -1.980 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.218 -3.015 1.737 1.00 0.00 H new ATOM 0 HG SER A 50 14.949 -1.676 0.923 1.00 0.00 H new ATOM 455 N LYS A 51 11.468 -2.085 4.462 1.00 0.00 N ATOM 456 CA LYS A 51 10.836 -2.856 5.543 1.00 0.00 C ATOM 457 C LYS A 51 11.314 -4.309 5.455 1.00 0.00 C ATOM 458 O LYS A 51 12.511 -4.575 5.402 1.00 0.00 O ATOM 459 CB LYS A 51 9.311 -2.753 5.456 1.00 0.00 C ATOM 460 CG LYS A 51 8.855 -1.310 5.421 1.00 0.00 C ATOM 461 CD LYS A 51 7.373 -1.404 5.177 1.00 0.00 C ATOM 462 CE LYS A 51 6.627 -1.688 6.483 1.00 0.00 C ATOM 463 NZ LYS A 51 5.177 -1.602 6.227 1.00 0.00 N ATOM 0 H LYS A 51 12.183 -1.442 4.803 1.00 0.00 H new ATOM 0 HA LYS A 51 11.126 -2.449 6.512 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.961 -3.268 4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.862 -3.257 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.074 -0.799 6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.356 -0.752 4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.011 -0.473 4.741 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.168 -2.195 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.886 -2.678 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.919 -0.970 7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.662 -2.107 6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.885 -0.604 6.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.961 -2.034 5.306 1.00 0.00 H new ATOM 468 N LYS A 52 10.362 -5.218 5.562 1.00 0.00 N ATOM 469 CA LYS A 52 10.608 -6.649 5.546 1.00 0.00 C ATOM 470 C LYS A 52 9.848 -7.325 4.407 1.00 0.00 C ATOM 471 O LYS A 52 9.066 -6.663 3.723 1.00 0.00 O ATOM 472 CB LYS A 52 10.167 -7.130 6.924 1.00 0.00 C ATOM 473 CG LYS A 52 11.241 -6.769 7.939 1.00 0.00 C ATOM 474 CD LYS A 52 10.902 -7.459 9.246 1.00 0.00 C ATOM 475 CE LYS A 52 11.826 -6.927 10.330 1.00 0.00 C ATOM 476 NZ LYS A 52 11.543 -7.622 11.587 1.00 0.00 N ATOM 0 H LYS A 52 9.376 -4.977 5.665 1.00 0.00 H new ATOM 0 HA LYS A 52 11.653 -6.897 5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.218 -6.668 7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.006 -8.208 6.913 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.222 -7.085 7.584 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.286 -5.689 8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.861 -7.275 9.512 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.019 -8.538 9.145 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.867 -7.078 10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.681 -5.854 10.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.173 -7.262 12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.553 -7.456 11.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.702 -8.642 11.463 1.00 0.00 H new ATOM 481 N PRO A 53 10.093 -8.626 4.211 1.00 0.00 N ATOM 482 CA PRO A 53 9.413 -9.419 3.190 1.00 0.00 C ATOM 483 C PRO A 53 7.949 -9.611 3.598 1.00 0.00 C ATOM 484 O PRO A 53 7.098 -8.873 3.103 1.00 0.00 O ATOM 485 CB PRO A 53 10.235 -10.710 3.111 1.00 0.00 C ATOM 486 CG PRO A 53 10.794 -10.897 4.521 1.00 0.00 C ATOM 487 CD PRO A 53 11.073 -9.463 4.944 1.00 0.00 C ATOM 0 HA PRO A 53 9.363 -8.960 2.203 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.616 -11.557 2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.035 -10.627 2.375 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.078 -11.385 5.182 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.698 -11.506 4.524 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.959 -9.344 6.022 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.095 -9.175 4.697 1.00 0.00 H new ATOM 488 N TYR A 54 7.734 -10.462 4.604 1.00 0.00 N ATOM 489 CA TYR A 54 6.409 -10.876 5.117 1.00 0.00 C ATOM 490 C TYR A 54 5.411 -10.947 3.947 1.00 0.00 C ATOM 491 O TYR A 54 5.837 -11.077 2.824 1.00 0.00 O ATOM 492 CB TYR A 54 6.014 -9.891 6.225 1.00 0.00 C ATOM 493 CG TYR A 54 4.639 -10.199 6.828 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.474 -11.360 7.579 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.545 -9.425 6.477 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.206 -11.735 7.983 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.268 -9.811 6.873 1.00 0.00 C ATOM 498 CZ TYR A 54 2.118 -10.965 7.620 1.00 0.00 C ATOM 499 OH TYR A 54 0.900 -11.291 8.082 1.00 0.00 O ATOM 0 H TYR A 54 8.503 -10.903 5.109 1.00 0.00 H new ATOM 0 HA TYR A 54 6.421 -11.874 5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.766 -9.917 7.014 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.011 -8.879 5.821 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.330 -11.963 7.844 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.683 -8.524 5.897 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.067 -12.625 8.579 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.407 -9.218 6.601 1.00 0.00 H new ATOM 0 HH TYR A 54 0.674 -10.716 8.843 1.00 0.00 H new ATOM 506 N GLU A 55 4.113 -10.871 4.258 1.00 0.00 N ATOM 507 CA GLU A 55 3.009 -10.803 3.295 1.00 0.00 C ATOM 508 C GLU A 55 3.458 -10.232 1.940 1.00 0.00 C ATOM 509 O GLU A 55 4.060 -10.914 1.126 1.00 0.00 O ATOM 510 CB GLU A 55 1.890 -9.946 3.906 1.00 0.00 C ATOM 511 CG GLU A 55 0.531 -10.453 3.487 1.00 0.00 C ATOM 512 CD GLU A 55 0.479 -10.365 1.975 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.149 -9.240 1.548 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.833 -11.355 1.303 1.00 0.00 O ATOM 0 H GLU A 55 3.790 -10.855 5.225 1.00 0.00 H new ATOM 0 HA GLU A 55 2.647 -11.812 3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.968 -9.960 4.993 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.008 -8.909 3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.382 -11.480 3.820 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.261 -9.854 3.937 1.00 0.00 H new ATOM 516 N GLU A 56 3.080 -8.990 1.670 1.00 0.00 N ATOM 517 CA GLU A 56 3.421 -8.338 0.412 1.00 0.00 C ATOM 518 C GLU A 56 4.124 -7.046 0.754 1.00 0.00 C ATOM 519 O GLU A 56 3.823 -6.440 1.771 1.00 0.00 O ATOM 520 CB GLU A 56 2.163 -8.053 -0.403 1.00 0.00 C ATOM 521 CG GLU A 56 1.574 -9.349 -0.965 1.00 0.00 C ATOM 522 CD GLU A 56 2.477 -9.980 -2.012 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.383 -10.746 -1.627 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.248 -9.617 -3.181 1.00 0.00 O ATOM 0 H GLU A 56 2.534 -8.411 2.308 1.00 0.00 H new ATOM 0 HA GLU A 56 4.063 -8.982 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.424 -7.554 0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.400 -7.372 -1.220 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.413 -10.056 -0.151 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.598 -9.142 -1.405 1.00 0.00 H new ATOM 526 N VAL A 57 5.007 -6.659 -0.155 1.00 0.00 N ATOM 527 CA VAL A 57 5.843 -5.452 -0.008 1.00 0.00 C ATOM 528 C VAL A 57 6.280 -5.068 -1.434 1.00 0.00 C ATOM 529 O VAL A 57 5.948 -5.732 -2.404 1.00 0.00 O ATOM 530 CB VAL A 57 7.079 -5.734 0.883 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.117 -4.615 1.029 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.667 -5.952 2.321 1.00 0.00 C ATOM 0 H VAL A 57 5.173 -7.168 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 57 5.290 -4.646 0.476 1.00 0.00 H new ATOM 0 HB VAL A 57 7.515 -6.585 0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.925 -4.951 1.679 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.521 -4.363 0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.644 -3.734 1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.551 -6.148 2.927 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.162 -5.061 2.694 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.990 -6.804 2.380 1.00 0.00 H new ATOM 534 N THR A 58 6.969 -3.941 -1.489 1.00 0.00 N ATOM 535 CA THR A 58 7.602 -3.404 -2.717 1.00 0.00 C ATOM 536 C THR A 58 8.244 -2.053 -2.353 1.00 0.00 C ATOM 537 O THR A 58 8.341 -1.717 -1.185 1.00 0.00 O ATOM 538 CB THR A 58 6.522 -3.301 -3.795 1.00 0.00 C ATOM 539 OG1 THR A 58 6.974 -2.749 -5.024 1.00 0.00 O ATOM 540 CG2 THR A 58 5.472 -2.363 -3.301 1.00 0.00 C ATOM 0 H THR A 58 7.117 -3.349 -0.672 1.00 0.00 H new ATOM 0 HA THR A 58 8.390 -4.045 -3.113 1.00 0.00 H new ATOM 0 HB THR A 58 6.178 -4.319 -3.978 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.230 -2.717 -5.661 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.686 -2.269 -4.051 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.046 -2.749 -2.375 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.916 -1.385 -3.116 1.00 0.00 H new ATOM 543 N CYS A 59 8.360 -1.206 -3.380 1.00 0.00 N ATOM 544 CA CYS A 59 8.980 0.122 -3.332 1.00 0.00 C ATOM 545 C CYS A 59 8.993 0.695 -4.747 1.00 0.00 C ATOM 546 O CYS A 59 9.697 0.221 -5.637 1.00 0.00 O ATOM 547 CB CYS A 59 10.427 0.041 -2.816 1.00 0.00 C ATOM 548 SG CYS A 59 10.691 -0.123 -1.011 1.00 0.00 S ATOM 0 H CYS A 59 8.009 -1.437 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 59 8.408 0.755 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.907 -0.808 -3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.951 0.937 -3.150 1.00 0.00 H new ATOM 550 N CYS A 60 8.118 1.670 -4.952 1.00 0.00 N ATOM 551 CA CYS A 60 8.065 2.360 -6.242 1.00 0.00 C ATOM 552 C CYS A 60 8.537 3.777 -6.042 1.00 0.00 C ATOM 553 O CYS A 60 9.153 4.043 -5.009 1.00 0.00 O ATOM 554 CB CYS A 60 6.644 2.291 -6.766 1.00 0.00 C ATOM 555 SG CYS A 60 6.306 0.509 -6.987 1.00 0.00 S ATOM 0 H CYS A 60 7.446 1.999 -4.259 1.00 0.00 H new ATOM 0 HA CYS A 60 8.715 1.892 -6.981 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.942 2.741 -6.064 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.544 2.831 -7.707 1.00 0.00 H new ATOM 557 N SER A 61 8.077 4.661 -6.952 1.00 0.00 N ATOM 558 CA SER A 61 8.528 6.052 -7.040 1.00 0.00 C ATOM 559 C SER A 61 8.492 6.680 -8.425 1.00 0.00 C ATOM 560 O SER A 61 9.404 7.364 -8.900 1.00 0.00 O ATOM 561 CB SER A 61 9.984 6.109 -6.681 1.00 0.00 C ATOM 562 OG SER A 61 10.982 5.436 -7.406 1.00 0.00 O ATOM 0 H SER A 61 7.374 4.419 -7.651 1.00 0.00 H new ATOM 0 HA SER A 61 7.842 6.588 -6.384 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.261 7.163 -6.681 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.062 5.759 -5.652 1.00 0.00 H new ATOM 0 HG SER A 61 10.986 5.756 -8.332 1.00 0.00 H new ATOM 565 N THR A 62 7.392 6.436 -9.090 1.00 0.00 N ATOM 566 CA THR A 62 7.260 6.918 -10.474 1.00 0.00 C ATOM 567 C THR A 62 5.877 7.515 -10.655 1.00 0.00 C ATOM 568 O THR A 62 5.251 7.195 -11.647 1.00 0.00 O ATOM 569 CB THR A 62 7.554 5.782 -11.488 1.00 0.00 C ATOM 570 OG1 THR A 62 8.924 5.423 -11.348 1.00 0.00 O ATOM 571 CG2 THR A 62 7.368 6.091 -12.983 1.00 0.00 C ATOM 0 H THR A 62 6.588 5.924 -8.726 1.00 0.00 H new ATOM 0 HA THR A 62 7.998 7.696 -10.669 1.00 0.00 H new ATOM 0 HB THR A 62 6.820 5.015 -11.240 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.140 4.703 -11.977 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.609 5.205 -13.570 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.333 6.379 -13.169 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.029 6.908 -13.271 1.00 0.00 H new ATOM 574 N ASP A 63 5.366 8.212 -9.627 1.00 0.00 N ATOM 575 CA ASP A 63 4.004 8.803 -9.619 1.00 0.00 C ATOM 576 C ASP A 63 3.080 7.971 -8.740 1.00 0.00 C ATOM 577 O ASP A 63 1.989 8.432 -8.437 1.00 0.00 O ATOM 578 CB ASP A 63 3.350 8.863 -11.007 1.00 0.00 C ATOM 579 CG ASP A 63 2.145 9.728 -11.183 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.061 9.210 -10.845 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.385 10.836 -11.697 1.00 0.00 O ATOM 0 H ASP A 63 5.886 8.387 -8.767 1.00 0.00 H new ATOM 0 HA ASP A 63 4.133 9.819 -9.246 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.106 9.197 -11.717 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.075 7.847 -11.289 1.00 0.00 H new ATOM 583 N LYS A 64 3.367 6.689 -8.582 1.00 0.00 N ATOM 584 CA LYS A 64 2.528 5.766 -7.801 1.00 0.00 C ATOM 585 C LYS A 64 3.012 4.353 -8.055 1.00 0.00 C ATOM 586 O LYS A 64 3.908 4.190 -8.875 1.00 0.00 O ATOM 587 CB LYS A 64 1.073 5.828 -8.254 1.00 0.00 C ATOM 588 CG LYS A 64 0.142 5.138 -7.285 1.00 0.00 C ATOM 589 CD LYS A 64 -1.222 5.489 -7.794 1.00 0.00 C ATOM 590 CE LYS A 64 -2.028 4.223 -7.755 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.455 4.505 -7.593 1.00 0.00 N ATOM 0 H LYS A 64 4.191 6.248 -8.990 1.00 0.00 H new ATOM 0 HA LYS A 64 2.596 6.046 -6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.773 6.870 -8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.980 5.365 -9.236 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.301 4.060 -7.276 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.292 5.491 -6.265 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.681 6.261 -7.175 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.168 5.884 -8.808 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.869 3.660 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.684 3.595 -6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.822 3.978 -6.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.592 5.524 -7.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.966 4.214 -8.451 1.00 0.00 H new ATOM 596 N CYS A 65 2.478 3.449 -7.225 1.00 0.00 N ATOM 597 CA CYS A 65 2.624 1.992 -7.357 1.00 0.00 C ATOM 598 C CYS A 65 2.317 1.308 -6.040 1.00 0.00 C ATOM 599 O CYS A 65 3.121 0.632 -5.396 1.00 0.00 O ATOM 600 CB CYS A 65 4.053 1.741 -7.671 1.00 0.00 C ATOM 601 SG CYS A 65 4.609 0.074 -8.031 1.00 0.00 S ATOM 0 H CYS A 65 1.915 3.718 -6.418 1.00 0.00 H new ATOM 0 HA CYS A 65 1.947 1.612 -8.122 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.311 2.362 -8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.640 2.104 -6.827 1.00 0.00 H new ATOM 603 N ASN A 66 1.157 1.699 -5.589 1.00 0.00 N ATOM 604 CA ASN A 66 0.604 1.125 -4.382 1.00 0.00 C ATOM 605 C ASN A 66 -0.921 1.089 -4.455 1.00 0.00 C ATOM 606 O ASN A 66 -1.584 1.529 -3.551 1.00 0.00 O ATOM 607 CB ASN A 66 1.304 1.944 -3.302 1.00 0.00 C ATOM 608 CG ASN A 66 0.841 3.376 -3.197 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.306 3.876 -4.285 1.00 0.00 O flip ATOM 610 ND2 ASN A 66 0.972 4.006 -2.163 1.00 0.00 N flip ATOM 0 H ASN A 66 0.575 2.409 -6.033 1.00 0.00 H new ATOM 0 HA ASN A 66 0.787 0.070 -4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 66 1.152 1.456 -2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.376 1.937 -3.497 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.396 3.565 -1.347 1.00 0.00 H new ATOM 0 HD22 ASN A 66 0.658 4.975 -2.113 1.00 0.00 H new ATOM 614 N PRO A 67 -1.508 0.706 -5.578 1.00 0.00 N ATOM 615 CA PRO A 67 -2.948 0.714 -5.773 1.00 0.00 C ATOM 616 C PRO A 67 -3.658 -0.247 -4.842 1.00 0.00 C ATOM 617 O PRO A 67 -3.263 -0.403 -3.699 1.00 0.00 O ATOM 618 CB PRO A 67 -3.204 0.718 -7.267 1.00 0.00 C ATOM 619 CG PRO A 67 -2.053 -0.157 -7.727 1.00 0.00 C ATOM 620 CD PRO A 67 -0.897 0.155 -6.787 1.00 0.00 C ATOM 0 HA PRO A 67 -3.451 1.621 -5.436 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.177 0.299 -7.525 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.164 1.720 -7.695 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.321 -1.213 -7.681 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.786 0.059 -8.761 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.323 -0.743 -6.561 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.208 0.869 -7.238 1.00 0.00 H new ATOM 621 N HIS A 68 -4.823 -0.673 -5.336 1.00 0.00 N ATOM 622 CA HIS A 68 -5.592 -1.715 -4.673 1.00 0.00 C ATOM 623 C HIS A 68 -6.921 -1.881 -5.403 1.00 0.00 C ATOM 624 O HIS A 68 -7.675 -0.915 -5.508 1.00 0.00 O ATOM 625 CB HIS A 68 -5.790 -1.367 -3.199 1.00 0.00 C ATOM 626 CG HIS A 68 -6.655 -2.247 -2.365 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.723 -1.897 -1.832 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.750 -3.608 -2.440 1.00 0.00 C ATOM 629 CE1 HIS A 68 -8.617 -2.739 -1.741 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.963 -3.848 -2.056 1.00 0.00 N ATOM 0 H HIS A 68 -5.248 -0.311 -6.189 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.056 -2.663 -4.708 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.805 -1.334 -2.732 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.200 -0.358 -3.150 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.993 -4.315 -2.747 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.656 -2.609 -1.476 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.368 -4.782 -2.002 1.00 0.00 H new ATOM 633 N PRO A 69 -7.128 -3.094 -5.928 1.00 0.00 N ATOM 634 CA PRO A 69 -8.359 -3.439 -6.646 1.00 0.00 C ATOM 635 C PRO A 69 -9.513 -3.566 -5.652 1.00 0.00 C ATOM 636 O PRO A 69 -9.343 -3.142 -4.514 1.00 0.00 O ATOM 637 CB PRO A 69 -8.008 -4.763 -7.326 1.00 0.00 C ATOM 638 CG PRO A 69 -7.001 -5.424 -6.384 1.00 0.00 C ATOM 639 CD PRO A 69 -6.209 -4.249 -5.824 1.00 0.00 C ATOM 0 HA PRO A 69 -8.687 -2.694 -7.372 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.892 -5.386 -7.462 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.578 -4.600 -8.314 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.500 -5.984 -5.593 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.357 -6.125 -6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.913 -4.428 -4.790 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.295 -4.080 -6.393 1.00 0.00 H new ATOM 640 N LYS A 70 -10.632 -4.130 -6.085 1.00 0.00 N ATOM 641 CA LYS A 70 -11.820 -4.385 -5.240 1.00 0.00 C ATOM 642 C LYS A 70 -12.263 -3.095 -4.550 1.00 0.00 C ATOM 643 O LYS A 70 -12.970 -2.295 -5.164 1.00 0.00 O ATOM 644 CB LYS A 70 -11.553 -5.480 -4.202 1.00 0.00 C ATOM 645 CG LYS A 70 -11.362 -6.818 -4.884 1.00 0.00 C ATOM 646 CD LYS A 70 -11.141 -7.882 -3.826 1.00 0.00 C ATOM 647 CE LYS A 70 -10.949 -9.188 -4.583 1.00 0.00 C ATOM 648 NZ LYS A 70 -10.804 -10.269 -3.615 1.00 0.00 N ATOM 0 H LYS A 70 -10.755 -4.434 -7.051 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.621 -4.737 -5.890 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.665 -5.231 -3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -12.386 -5.537 -3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -12.237 -7.062 -5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.509 -6.777 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -10.267 -7.651 -3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.994 -7.944 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -11.802 -9.376 -5.235 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -10.067 -9.130 -5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -11.091 -11.168 -4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.811 -10.333 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -11.406 -10.078 -2.789 1.00 0.00 H new ATOM 653 N GLN A 71 -11.713 -2.859 -3.364 1.00 0.00 N ATOM 654 CA GLN A 71 -11.936 -1.618 -2.618 1.00 0.00 C ATOM 655 C GLN A 71 -13.407 -1.609 -2.198 1.00 0.00 C ATOM 656 O GLN A 71 -14.033 -2.655 -2.029 1.00 0.00 O ATOM 657 CB GLN A 71 -11.572 -0.381 -3.464 1.00 0.00 C ATOM 658 CG GLN A 71 -10.078 -0.200 -3.704 1.00 0.00 C ATOM 659 CD GLN A 71 -9.375 0.325 -2.450 1.00 0.00 C ATOM 660 OE1 GLN A 71 -9.863 0.336 -1.346 1.00 0.00 O ATOM 661 NE2 GLN A 71 -8.093 0.597 -2.586 1.00 0.00 N ATOM 0 H GLN A 71 -11.099 -3.521 -2.889 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.293 -1.574 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.076 -0.454 -4.428 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.959 0.510 -2.968 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.637 -1.152 -4.000 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.921 0.494 -4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.666 0.592 -3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.528 0.813 -1.765 1.00 0.00 H new ATOM 665 N ARG A 72 -13.865 -0.414 -1.858 1.00 0.00 N ATOM 666 CA ARG A 72 -15.263 -0.179 -1.480 1.00 0.00 C ATOM 667 C ARG A 72 -15.687 1.163 -2.061 1.00 0.00 C ATOM 668 O ARG A 72 -15.100 2.215 -1.789 1.00 0.00 O ATOM 669 CB ARG A 72 -15.591 -0.193 0.023 1.00 0.00 C ATOM 670 CG ARG A 72 -15.059 1.063 0.725 1.00 0.00 C ATOM 671 CD ARG A 72 -15.144 0.978 2.218 1.00 0.00 C ATOM 672 NE ARG A 72 -14.702 2.276 2.736 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.740 2.561 4.027 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.209 1.680 4.900 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.318 3.741 4.448 1.00 0.00 N ATOM 0 H ARG A 72 -13.284 0.424 -1.834 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.814 -1.029 -1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -16.670 -0.259 0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.156 -1.080 0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -14.021 1.223 0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.623 1.931 0.383 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.163 0.760 2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -14.513 0.174 2.597 1.00 0.00 H new ATOM 0 HE ARG A 72 -14.356 2.979 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.545 0.772 4.578 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.234 1.910 5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.966 4.425 3.779 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -14.345 3.967 5.442 1.00 0.00 H new ATOM 682 N PRO A 73 -16.820 1.125 -2.755 1.00 0.00 N ATOM 683 CA PRO A 73 -17.431 2.346 -3.274 1.00 0.00 C ATOM 684 C PRO A 73 -18.194 3.114 -2.171 1.00 0.00 C ATOM 685 O PRO A 73 -19.284 3.621 -2.396 1.00 0.00 O ATOM 686 CB PRO A 73 -18.306 1.812 -4.407 1.00 0.00 C ATOM 687 CG PRO A 73 -18.735 0.421 -3.938 1.00 0.00 C ATOM 688 CD PRO A 73 -17.520 -0.101 -3.181 1.00 0.00 C ATOM 0 HA PRO A 73 -16.725 3.096 -3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.168 2.456 -4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.753 1.761 -5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.615 0.469 -3.297 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.989 -0.224 -4.779 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.812 -0.712 -2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.889 -0.722 -3.816 1.00 0.00 H new ATOM 689 N GLY A 74 -17.582 3.175 -0.978 1.00 0.00 N ATOM 690 CA GLY A 74 -18.211 3.799 0.209 1.00 0.00 C ATOM 691 C GLY A 74 -17.583 3.345 1.529 1.00 0.00 C ATOM 692 O GLY A 74 -16.777 4.138 2.062 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.894 2.200 1.924 1.00 99.99 O ATOM 0 H GLY A 74 -16.649 2.800 -0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.129 4.883 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.274 3.559 0.218 1.00 0.00 H new