USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 357 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 Single : A 5 SER OG : rot 180:sc= -0.0389 USER MOD Single : A 9 SER OG : rot 180:sc= 0.03 USER MOD Single : A 11 TYR OH : rot -27:sc= 1.09 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 18 MET CE :methyl -113:sc= -0.135 (180deg=-0.874) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 170:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0999 X(o=-0.1,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0312 USER MOD Single : A 31 TYR OH : rot 90:sc= -1.09 USER MOD Single : A 33 ASN : amide:sc= -2.12! C(o=-2.1!,f=-7.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.623 X(o=-0.62,f=-0.18) USER MOD Single : A 44 SER OG : rot 175:sc= -2.71! USER MOD Single : A 45 ASN : amide:sc= -0.536 K(o=-0.54,f=-4!) USER MOD Single : A 47 THR OG1 : rot -45:sc= 0.642 USER MOD Single : A 49 THR OG1 : rot 180:sc= -5.43! USER MOD Single : A 51 SER OG : rot 40:sc= -1.39! USER MOD Single : A 52 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-5!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 3.820 5.734 -9.121 1.00 0.00 N ATOM 30 CA SER A 5 2.487 5.521 -8.495 1.00 0.00 C ATOM 31 C SER A 5 2.185 4.023 -8.444 1.00 0.00 C ATOM 32 O SER A 5 3.077 3.198 -8.475 1.00 0.00 O ATOM 33 CB SER A 5 1.416 6.231 -9.322 1.00 0.00 C ATOM 34 OG SER A 5 1.161 5.484 -10.504 1.00 0.00 O ATOM 0 HA SER A 5 2.490 5.926 -7.483 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.501 6.335 -8.740 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.747 7.237 -9.579 1.00 0.00 H new ATOM 0 HG SER A 5 0.473 5.937 -11.035 1.00 0.00 H new ATOM 40 N VAL A 6 0.934 3.662 -8.364 1.00 0.00 N ATOM 41 CA VAL A 6 0.579 2.216 -8.308 1.00 0.00 C ATOM 42 C VAL A 6 -0.697 1.973 -9.117 1.00 0.00 C ATOM 43 O VAL A 6 -1.574 2.811 -9.175 1.00 0.00 O ATOM 44 CB VAL A 6 0.341 1.808 -6.853 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.784 2.661 -6.262 1.00 0.00 C ATOM 46 CG2 VAL A 6 -0.057 0.332 -6.796 1.00 0.00 C ATOM 0 H VAL A 6 0.143 4.305 -8.335 1.00 0.00 H new ATOM 0 HA VAL A 6 1.394 1.625 -8.726 1.00 0.00 H new ATOM 0 HB VAL A 6 1.255 1.961 -6.279 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.954 2.371 -5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.503 3.713 -6.303 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.697 2.507 -6.836 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.227 0.041 -5.759 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.971 0.179 -7.370 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.743 -0.277 -7.218 1.00 0.00 H new ATOM 56 N ASP A 7 -0.813 0.829 -9.736 1.00 0.00 N ATOM 57 CA ASP A 7 -2.039 0.538 -10.531 1.00 0.00 C ATOM 58 C ASP A 7 -3.219 0.357 -9.574 1.00 0.00 C ATOM 59 O ASP A 7 -3.183 -0.463 -8.678 1.00 0.00 O ATOM 60 CB ASP A 7 -1.832 -0.743 -11.343 1.00 0.00 C ATOM 61 CG ASP A 7 -1.750 -1.942 -10.397 1.00 0.00 C ATOM 62 OD1 ASP A 7 -0.900 -1.926 -9.524 1.00 0.00 O ATOM 63 OD2 ASP A 7 -2.540 -2.857 -10.564 1.00 0.00 O ATOM 0 H ASP A 7 -0.114 0.086 -9.725 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.242 1.363 -11.214 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.654 -0.877 -12.046 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.918 -0.669 -11.932 1.00 0.00 H new ATOM 68 N CYS A 8 -4.260 1.122 -9.751 1.00 0.00 N ATOM 69 CA CYS A 8 -5.434 0.999 -8.843 1.00 0.00 C ATOM 70 C CYS A 8 -6.717 1.262 -9.629 1.00 0.00 C ATOM 71 O CYS A 8 -7.549 2.035 -9.212 1.00 0.00 O ATOM 72 CB CYS A 8 -5.313 2.030 -7.720 1.00 0.00 C ATOM 73 SG CYS A 8 -5.849 1.289 -6.162 1.00 0.00 S ATOM 0 H CYS A 8 -4.348 1.826 -10.484 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.464 -0.006 -8.421 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.282 2.373 -7.636 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.922 2.905 -7.948 1.00 0.00 H new ATOM 78 N SER A 9 -6.868 0.629 -10.762 1.00 0.00 N ATOM 79 CA SER A 9 -8.085 0.833 -11.603 1.00 0.00 C ATOM 80 C SER A 9 -9.349 0.791 -10.742 1.00 0.00 C ATOM 81 O SER A 9 -9.996 -0.231 -10.622 1.00 0.00 O ATOM 82 CB SER A 9 -8.157 -0.268 -12.659 1.00 0.00 C ATOM 83 OG SER A 9 -6.861 -0.484 -13.202 1.00 0.00 O ATOM 0 H SER A 9 -6.191 -0.030 -11.146 1.00 0.00 H new ATOM 0 HA SER A 9 -8.021 1.810 -12.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.536 -1.189 -12.216 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.852 0.015 -13.449 1.00 0.00 H new ATOM 0 HG SER A 9 -6.904 -1.191 -13.879 1.00 0.00 H new ATOM 89 N GLU A 10 -9.703 1.906 -10.164 1.00 0.00 N ATOM 90 CA GLU A 10 -10.926 1.987 -9.312 1.00 0.00 C ATOM 91 C GLU A 10 -11.163 0.666 -8.579 1.00 0.00 C ATOM 92 O GLU A 10 -12.288 0.247 -8.393 1.00 0.00 O ATOM 93 CB GLU A 10 -12.134 2.301 -10.197 1.00 0.00 C ATOM 94 CG GLU A 10 -12.719 3.656 -9.796 1.00 0.00 C ATOM 95 CD GLU A 10 -12.730 4.588 -11.008 1.00 0.00 C ATOM 96 OE1 GLU A 10 -11.876 4.424 -11.864 1.00 0.00 O ATOM 97 OE2 GLU A 10 -13.591 5.450 -11.060 1.00 0.00 O ATOM 0 H GLU A 10 -9.187 2.782 -10.247 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.788 2.775 -8.572 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.836 2.317 -11.245 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.888 1.521 -10.092 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.732 3.528 -9.414 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.128 4.095 -8.992 1.00 0.00 H new ATOM 104 N TYR A 11 -10.120 -0.002 -8.161 1.00 0.00 N ATOM 105 CA TYR A 11 -10.327 -1.296 -7.444 1.00 0.00 C ATOM 106 C TYR A 11 -9.413 -1.391 -6.206 1.00 0.00 C ATOM 107 O TYR A 11 -8.267 -1.778 -6.296 1.00 0.00 O ATOM 108 CB TYR A 11 -10.064 -2.467 -8.408 1.00 0.00 C ATOM 109 CG TYR A 11 -8.582 -2.730 -8.548 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.766 -1.818 -9.229 1.00 0.00 C ATOM 111 CD2 TYR A 11 -8.023 -3.888 -7.991 1.00 0.00 C ATOM 112 CE1 TYR A 11 -6.393 -2.067 -9.353 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.651 -4.133 -8.115 1.00 0.00 C ATOM 114 CZ TYR A 11 -5.836 -3.223 -8.796 1.00 0.00 C ATOM 115 OH TYR A 11 -4.484 -3.465 -8.918 1.00 0.00 O ATOM 0 H TYR A 11 -9.149 0.285 -8.282 1.00 0.00 H new ATOM 0 HA TYR A 11 -11.359 -1.346 -7.097 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.563 -3.364 -8.041 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.491 -2.241 -9.385 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.195 -0.924 -9.658 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -8.652 -4.592 -7.466 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.763 -1.365 -9.880 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.221 -5.025 -7.685 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.144 -3.023 -9.724 1.00 0.00 H new ATOM 125 N PRO A 12 -9.963 -1.042 -5.068 1.00 0.00 N ATOM 126 CA PRO A 12 -9.235 -1.098 -3.788 1.00 0.00 C ATOM 127 C PRO A 12 -9.224 -2.541 -3.268 1.00 0.00 C ATOM 128 O PRO A 12 -9.853 -3.413 -3.833 1.00 0.00 O ATOM 129 CB PRO A 12 -10.060 -0.195 -2.868 1.00 0.00 C ATOM 130 CG PRO A 12 -11.484 -0.140 -3.473 1.00 0.00 C ATOM 131 CD PRO A 12 -11.352 -0.553 -4.951 1.00 0.00 C ATOM 0 HA PRO A 12 -8.195 -0.781 -3.861 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.084 -0.592 -1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.624 0.802 -2.810 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.157 -0.813 -2.942 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.903 0.863 -3.387 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.071 -1.329 -5.213 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.535 0.290 -5.618 1.00 0.00 H new ATOM 139 N LYS A 13 -8.523 -2.805 -2.198 1.00 0.00 N ATOM 140 CA LYS A 13 -8.496 -4.197 -1.662 1.00 0.00 C ATOM 141 C LYS A 13 -7.825 -4.218 -0.290 1.00 0.00 C ATOM 142 O LYS A 13 -6.615 -4.253 -0.178 1.00 0.00 O ATOM 143 CB LYS A 13 -7.724 -5.104 -2.621 1.00 0.00 C ATOM 144 CG LYS A 13 -8.715 -5.827 -3.532 1.00 0.00 C ATOM 145 CD LYS A 13 -8.602 -7.339 -3.318 1.00 0.00 C ATOM 146 CE LYS A 13 -9.882 -8.023 -3.804 1.00 0.00 C ATOM 147 NZ LYS A 13 -9.550 -8.966 -4.910 1.00 0.00 N ATOM 0 H LYS A 13 -7.972 -2.124 -1.676 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.520 -4.558 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.027 -4.515 -3.217 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.132 -5.827 -2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.731 -5.494 -3.318 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.512 -5.581 -4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.741 -7.730 -3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.440 -7.556 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.355 -8.561 -2.982 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.597 -7.277 -4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.419 -9.432 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.117 -8.440 -5.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.882 -9.685 -4.565 1.00 0.00 H new ATOM 161 N CYS A 14 -8.604 -4.211 0.755 1.00 0.00 N ATOM 162 CA CYS A 14 -8.018 -4.243 2.123 1.00 0.00 C ATOM 163 C CYS A 14 -7.911 -5.698 2.584 1.00 0.00 C ATOM 164 O CYS A 14 -7.859 -5.989 3.763 1.00 0.00 O ATOM 165 CB CYS A 14 -8.918 -3.461 3.081 1.00 0.00 C ATOM 166 SG CYS A 14 -9.242 -1.820 2.388 1.00 0.00 S ATOM 0 H CYS A 14 -9.623 -4.184 0.720 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.027 -3.789 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.856 -3.995 3.236 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.439 -3.369 4.056 1.00 0.00 H new ATOM 171 N ALA A 15 -7.872 -6.609 1.653 1.00 0.00 N ATOM 172 CA ALA A 15 -7.760 -8.053 2.007 1.00 0.00 C ATOM 173 C ALA A 15 -7.024 -8.775 0.876 1.00 0.00 C ATOM 174 O ALA A 15 -7.612 -9.504 0.104 1.00 0.00 O ATOM 175 CB ALA A 15 -9.159 -8.651 2.175 1.00 0.00 C ATOM 0 H ALA A 15 -7.913 -6.414 0.653 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.212 -8.167 2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.075 -9.707 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.687 -8.124 2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.713 -8.549 1.242 1.00 0.00 H new ATOM 181 N CYS A 16 -5.743 -8.559 0.766 1.00 0.00 N ATOM 182 CA CYS A 16 -4.961 -9.208 -0.324 1.00 0.00 C ATOM 183 C CYS A 16 -4.625 -10.651 0.051 1.00 0.00 C ATOM 184 O CYS A 16 -4.920 -11.111 1.137 1.00 0.00 O ATOM 185 CB CYS A 16 -3.673 -8.417 -0.548 1.00 0.00 C ATOM 186 SG CYS A 16 -4.041 -6.648 -0.452 1.00 0.00 S ATOM 0 H CYS A 16 -5.201 -7.958 1.387 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.554 -9.218 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.930 -8.688 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.247 -8.660 -1.521 1.00 0.00 H new ATOM 191 N THR A 17 -4.015 -11.371 -0.851 1.00 0.00 N ATOM 192 CA THR A 17 -3.660 -12.790 -0.571 1.00 0.00 C ATOM 193 C THR A 17 -2.235 -12.863 0.008 1.00 0.00 C ATOM 194 O THR A 17 -1.963 -12.301 1.050 1.00 0.00 O ATOM 195 CB THR A 17 -3.771 -13.593 -1.873 1.00 0.00 C ATOM 196 OG1 THR A 17 -3.344 -14.929 -1.650 1.00 0.00 O ATOM 197 CG2 THR A 17 -2.911 -12.941 -2.958 1.00 0.00 C ATOM 0 H THR A 17 -3.746 -11.034 -1.775 1.00 0.00 H new ATOM 0 HA THR A 17 -4.344 -13.215 0.164 1.00 0.00 H new ATOM 0 HB THR A 17 -4.810 -13.603 -2.203 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.418 -15.439 -2.483 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.993 -13.515 -3.881 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.256 -11.922 -3.132 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.870 -12.921 -2.634 1.00 0.00 H new ATOM 205 N MET A 18 -1.320 -13.548 -0.636 1.00 0.00 N ATOM 206 CA MET A 18 0.060 -13.636 -0.082 1.00 0.00 C ATOM 207 C MET A 18 1.053 -12.969 -1.039 1.00 0.00 C ATOM 208 O MET A 18 2.245 -13.189 -0.957 1.00 0.00 O ATOM 209 CB MET A 18 0.441 -15.106 0.105 1.00 0.00 C ATOM 210 CG MET A 18 1.452 -15.232 1.247 1.00 0.00 C ATOM 211 SD MET A 18 0.571 -15.508 2.806 1.00 0.00 S ATOM 212 CE MET A 18 0.058 -17.211 2.479 1.00 0.00 C ATOM 0 H MET A 18 -1.471 -14.045 -1.514 1.00 0.00 H new ATOM 0 HA MET A 18 0.092 -13.123 0.879 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.448 -15.697 0.325 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.867 -15.502 -0.817 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.136 -16.058 1.052 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.056 -14.327 1.314 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.026 -17.251 2.375 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.524 -17.561 1.558 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.367 -17.849 3.307 1.00 0.00 H new ATOM 222 N GLU A 19 0.579 -12.152 -1.939 1.00 0.00 N ATOM 223 CA GLU A 19 1.510 -11.473 -2.886 1.00 0.00 C ATOM 224 C GLU A 19 2.690 -10.902 -2.096 1.00 0.00 C ATOM 225 O GLU A 19 2.512 -10.277 -1.068 1.00 0.00 O ATOM 226 CB GLU A 19 0.773 -10.337 -3.599 1.00 0.00 C ATOM 227 CG GLU A 19 0.461 -10.750 -5.040 1.00 0.00 C ATOM 228 CD GLU A 19 -0.502 -11.938 -5.037 1.00 0.00 C ATOM 229 OE1 GLU A 19 -0.147 -12.962 -4.478 1.00 0.00 O ATOM 230 OE2 GLU A 19 -1.577 -11.804 -5.595 1.00 0.00 O ATOM 0 H GLU A 19 -0.408 -11.925 -2.060 1.00 0.00 H new ATOM 0 HA GLU A 19 1.872 -12.186 -3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.150 -10.101 -3.070 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.384 -9.434 -3.593 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.020 -9.913 -5.581 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.381 -11.016 -5.560 1.00 0.00 H new ATOM 237 N TYR A 20 3.894 -11.109 -2.556 1.00 0.00 N ATOM 238 CA TYR A 20 5.067 -10.573 -1.810 1.00 0.00 C ATOM 239 C TYR A 20 5.626 -9.341 -2.516 1.00 0.00 C ATOM 240 O TYR A 20 6.416 -9.435 -3.433 1.00 0.00 O ATOM 241 CB TYR A 20 6.163 -11.623 -1.728 1.00 0.00 C ATOM 242 CG TYR A 20 6.938 -11.425 -0.449 1.00 0.00 C ATOM 243 CD1 TYR A 20 6.455 -11.954 0.754 1.00 0.00 C ATOM 244 CD2 TYR A 20 8.134 -10.699 -0.466 1.00 0.00 C ATOM 245 CE1 TYR A 20 7.172 -11.760 1.939 1.00 0.00 C ATOM 246 CE2 TYR A 20 8.850 -10.503 0.721 1.00 0.00 C ATOM 247 CZ TYR A 20 8.369 -11.033 1.924 1.00 0.00 C ATOM 248 OH TYR A 20 9.074 -10.839 3.093 1.00 0.00 O ATOM 0 H TYR A 20 4.115 -11.622 -3.409 1.00 0.00 H new ATOM 0 HA TYR A 20 4.736 -10.305 -0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.729 -12.623 -1.755 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.828 -11.541 -2.588 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.530 -12.511 0.767 1.00 0.00 H new ATOM 0 HD2 TYR A 20 8.505 -10.290 -1.394 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.802 -12.171 2.867 1.00 0.00 H new ATOM 0 HE2 TYR A 20 9.773 -9.943 0.709 1.00 0.00 H new ATOM 0 HH TYR A 20 9.881 -10.315 2.905 1.00 0.00 H new ATOM 258 N ARG A 21 5.234 -8.193 -2.071 1.00 0.00 N ATOM 259 CA ARG A 21 5.738 -6.928 -2.674 1.00 0.00 C ATOM 260 C ARG A 21 5.843 -5.874 -1.568 1.00 0.00 C ATOM 261 O ARG A 21 4.882 -5.194 -1.268 1.00 0.00 O ATOM 262 CB ARG A 21 4.769 -6.446 -3.758 1.00 0.00 C ATOM 263 CG ARG A 21 4.209 -7.650 -4.521 1.00 0.00 C ATOM 264 CD ARG A 21 5.293 -8.225 -5.436 1.00 0.00 C ATOM 265 NE ARG A 21 5.166 -9.709 -5.479 1.00 0.00 N ATOM 266 CZ ARG A 21 5.494 -10.364 -6.559 1.00 0.00 C ATOM 267 NH1 ARG A 21 6.664 -10.182 -7.105 1.00 0.00 N ATOM 268 NH2 ARG A 21 4.650 -11.203 -7.091 1.00 0.00 N ATOM 0 H ARG A 21 4.575 -8.068 -1.303 1.00 0.00 H new ATOM 0 HA ARG A 21 6.715 -7.094 -3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.955 -5.879 -3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.282 -5.774 -4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.869 -8.412 -3.820 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.343 -7.349 -5.110 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.195 -7.811 -6.440 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.280 -7.944 -5.070 1.00 0.00 H new ATOM 0 HE ARG A 21 4.822 -10.214 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.325 -9.527 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.918 -10.695 -7.949 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.735 -11.346 -6.663 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.904 -11.716 -7.935 1.00 0.00 H new ATOM 282 N PRO A 22 7.006 -5.784 -0.979 1.00 0.00 N ATOM 283 CA PRO A 22 7.265 -4.836 0.118 1.00 0.00 C ATOM 284 C PRO A 22 7.412 -3.410 -0.414 1.00 0.00 C ATOM 285 O PRO A 22 8.305 -3.108 -1.181 1.00 0.00 O ATOM 286 CB PRO A 22 8.577 -5.340 0.726 1.00 0.00 C ATOM 287 CG PRO A 22 9.274 -6.176 -0.373 1.00 0.00 C ATOM 288 CD PRO A 22 8.171 -6.608 -1.359 1.00 0.00 C ATOM 0 HA PRO A 22 6.454 -4.794 0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.206 -4.506 1.038 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.387 -5.945 1.613 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.040 -5.589 -0.880 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.772 -7.045 0.057 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.467 -6.427 -2.392 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.952 -7.672 -1.271 1.00 0.00 H new ATOM 296 N LEU A 23 6.539 -2.530 -0.004 1.00 0.00 N ATOM 297 CA LEU A 23 6.621 -1.120 -0.477 1.00 0.00 C ATOM 298 C LEU A 23 6.779 -0.191 0.728 1.00 0.00 C ATOM 299 O LEU A 23 6.059 -0.294 1.702 1.00 0.00 O ATOM 300 CB LEU A 23 5.341 -0.759 -1.234 1.00 0.00 C ATOM 301 CG LEU A 23 4.970 -1.895 -2.190 1.00 0.00 C ATOM 302 CD1 LEU A 23 3.456 -1.902 -2.407 1.00 0.00 C ATOM 303 CD2 LEU A 23 5.675 -1.683 -3.532 1.00 0.00 C ATOM 0 H LEU A 23 5.772 -2.728 0.639 1.00 0.00 H new ATOM 0 HA LEU A 23 7.478 -1.008 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.528 -0.583 -0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.485 0.166 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 23 5.282 -2.848 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.190 -2.711 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.952 -2.051 -1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.146 -0.949 -2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.411 -2.492 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.362 -0.731 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.754 -1.675 -3.379 1.00 0.00 H new ATOM 315 N CYS A 24 7.713 0.718 0.673 1.00 0.00 N ATOM 316 CA CYS A 24 7.914 1.652 1.817 1.00 0.00 C ATOM 317 C CYS A 24 7.037 2.891 1.614 1.00 0.00 C ATOM 318 O CYS A 24 7.446 3.861 1.009 1.00 0.00 O ATOM 319 CB CYS A 24 9.389 2.065 1.883 1.00 0.00 C ATOM 320 SG CYS A 24 9.584 3.463 3.019 1.00 0.00 S ATOM 0 H CYS A 24 8.346 0.855 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 24 7.637 1.160 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.997 1.225 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.744 2.339 0.890 1.00 0.00 H new ATOM 325 N GLY A 25 5.832 2.865 2.118 1.00 0.00 N ATOM 326 CA GLY A 25 4.932 4.041 1.953 1.00 0.00 C ATOM 327 C GLY A 25 5.663 5.306 2.405 1.00 0.00 C ATOM 328 O GLY A 25 6.398 5.294 3.372 1.00 0.00 O ATOM 0 H GLY A 25 5.434 2.082 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.627 4.136 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.024 3.903 2.540 1.00 0.00 H new ATOM 332 N SER A 26 5.468 6.395 1.711 1.00 0.00 N ATOM 333 CA SER A 26 6.153 7.664 2.095 1.00 0.00 C ATOM 334 C SER A 26 5.928 7.960 3.581 1.00 0.00 C ATOM 335 O SER A 26 6.643 8.737 4.180 1.00 0.00 O ATOM 336 CB SER A 26 5.590 8.816 1.264 1.00 0.00 C ATOM 337 OG SER A 26 5.722 10.028 1.992 1.00 0.00 O ATOM 0 H SER A 26 4.863 6.461 0.893 1.00 0.00 H new ATOM 0 HA SER A 26 7.222 7.558 1.910 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.121 8.889 0.315 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.542 8.632 1.029 1.00 0.00 H new ATOM 0 HG SER A 26 5.514 10.786 1.406 1.00 0.00 H new ATOM 343 N ASP A 27 4.939 7.354 4.179 1.00 0.00 N ATOM 344 CA ASP A 27 4.670 7.610 5.624 1.00 0.00 C ATOM 345 C ASP A 27 5.507 6.659 6.485 1.00 0.00 C ATOM 346 O ASP A 27 5.174 6.371 7.617 1.00 0.00 O ATOM 347 CB ASP A 27 3.185 7.389 5.912 1.00 0.00 C ATOM 348 CG ASP A 27 2.832 5.916 5.694 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.490 5.283 4.885 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.908 5.447 6.339 1.00 0.00 O ATOM 0 H ASP A 27 4.305 6.693 3.730 1.00 0.00 H new ATOM 0 HA ASP A 27 4.939 8.639 5.863 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.956 7.680 6.937 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.580 8.019 5.259 1.00 0.00 H new ATOM 355 N ASN A 28 6.596 6.176 5.955 1.00 0.00 N ATOM 356 CA ASN A 28 7.463 5.250 6.737 1.00 0.00 C ATOM 357 C ASN A 28 6.686 3.981 7.090 1.00 0.00 C ATOM 358 O ASN A 28 6.931 3.356 8.103 1.00 0.00 O ATOM 359 CB ASN A 28 7.912 5.941 8.027 1.00 0.00 C ATOM 360 CG ASN A 28 9.301 5.438 8.424 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.466 4.832 9.463 1.00 0.00 O ATOM 362 ND2 ASN A 28 10.315 5.667 7.634 1.00 0.00 N ATOM 0 H ASN A 28 6.924 6.383 5.012 1.00 0.00 H new ATOM 0 HA ASN A 28 8.334 4.984 6.137 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.933 7.021 7.884 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.199 5.739 8.826 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.246 5.337 7.890 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.177 6.176 6.761 1.00 0.00 H new ATOM 369 N LYS A 29 5.749 3.591 6.270 1.00 0.00 N ATOM 370 CA LYS A 29 4.965 2.363 6.577 1.00 0.00 C ATOM 371 C LYS A 29 5.421 1.217 5.672 1.00 0.00 C ATOM 372 O LYS A 29 6.116 1.419 4.697 1.00 0.00 O ATOM 373 CB LYS A 29 3.480 2.636 6.346 1.00 0.00 C ATOM 374 CG LYS A 29 2.682 2.103 7.533 1.00 0.00 C ATOM 375 CD LYS A 29 2.963 2.966 8.765 1.00 0.00 C ATOM 376 CE LYS A 29 3.100 2.068 9.997 1.00 0.00 C ATOM 377 NZ LYS A 29 3.014 2.901 11.230 1.00 0.00 N ATOM 0 H LYS A 29 5.494 4.067 5.405 1.00 0.00 H new ATOM 0 HA LYS A 29 5.127 2.084 7.618 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.309 3.706 6.228 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.149 2.157 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.617 2.114 7.303 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.954 1.066 7.732 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.877 3.542 8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.155 3.683 8.912 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.314 1.313 9.999 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.052 1.537 9.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.107 2.292 12.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.779 3.605 11.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.096 3.388 11.256 1.00 0.00 H new ATOM 391 N THR A 30 5.035 0.012 5.994 1.00 0.00 N ATOM 392 CA THR A 30 5.444 -1.152 5.159 1.00 0.00 C ATOM 393 C THR A 30 4.201 -1.945 4.743 1.00 0.00 C ATOM 394 O THR A 30 3.545 -2.562 5.560 1.00 0.00 O ATOM 395 CB THR A 30 6.377 -2.055 5.970 1.00 0.00 C ATOM 396 OG1 THR A 30 7.639 -1.418 6.117 1.00 0.00 O ATOM 397 CG2 THR A 30 6.558 -3.389 5.245 1.00 0.00 C ATOM 0 H THR A 30 4.453 -0.216 6.800 1.00 0.00 H new ATOM 0 HA THR A 30 5.962 -0.797 4.268 1.00 0.00 H new ATOM 0 HB THR A 30 5.944 -2.236 6.954 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.237 -1.994 6.637 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.223 -4.030 5.824 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.590 -3.877 5.133 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.991 -3.212 4.261 1.00 0.00 H new ATOM 405 N TYR A 31 3.869 -1.932 3.481 1.00 0.00 N ATOM 406 CA TYR A 31 2.673 -2.678 3.013 1.00 0.00 C ATOM 407 C TYR A 31 3.101 -4.049 2.482 1.00 0.00 C ATOM 408 O TYR A 31 4.153 -4.195 1.892 1.00 0.00 O ATOM 409 CB TYR A 31 1.999 -1.880 1.900 1.00 0.00 C ATOM 410 CG TYR A 31 1.370 -0.637 2.484 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.252 -0.744 3.319 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.910 0.622 2.196 1.00 0.00 C ATOM 413 CE1 TYR A 31 -0.328 0.407 3.864 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.330 1.773 2.741 1.00 0.00 C ATOM 415 CZ TYR A 31 0.212 1.666 3.575 1.00 0.00 C ATOM 416 OH TYR A 31 -0.360 2.800 4.112 1.00 0.00 O ATOM 0 H TYR A 31 4.379 -1.433 2.752 1.00 0.00 H new ATOM 0 HA TYR A 31 1.975 -2.819 3.838 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.730 -1.608 1.139 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.240 -2.489 1.409 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.163 -1.715 3.543 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.774 0.705 1.553 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.192 0.324 4.507 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.746 2.744 2.518 1.00 0.00 H new ATOM 0 HH TYR A 31 0.058 3.000 4.976 1.00 0.00 H new ATOM 426 N GLY A 32 2.293 -5.054 2.692 1.00 0.00 N ATOM 427 CA GLY A 32 2.654 -6.417 2.205 1.00 0.00 C ATOM 428 C GLY A 32 2.681 -6.434 0.675 1.00 0.00 C ATOM 429 O GLY A 32 3.408 -7.196 0.072 1.00 0.00 O ATOM 0 H GLY A 32 1.399 -4.990 3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.629 -6.706 2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.933 -7.147 2.573 1.00 0.00 H new ATOM 433 N ASN A 33 1.897 -5.606 0.038 1.00 0.00 N ATOM 434 CA ASN A 33 1.893 -5.589 -1.449 1.00 0.00 C ATOM 435 C ASN A 33 1.156 -4.346 -1.947 1.00 0.00 C ATOM 436 O ASN A 33 0.463 -3.682 -1.204 1.00 0.00 O ATOM 437 CB ASN A 33 1.200 -6.847 -1.979 1.00 0.00 C ATOM 438 CG ASN A 33 -0.072 -7.112 -1.176 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.968 -6.295 -1.153 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.189 -8.231 -0.514 1.00 0.00 N ATOM 0 H ASN A 33 1.262 -4.944 0.483 1.00 0.00 H new ATOM 0 HA ASN A 33 2.921 -5.567 -1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.956 -6.722 -3.034 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.872 -7.702 -1.906 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.035 -8.419 0.024 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.566 -8.917 -0.535 1.00 0.00 H new ATOM 447 N LYS A 34 1.311 -4.022 -3.199 1.00 0.00 N ATOM 448 CA LYS A 34 0.632 -2.819 -3.752 1.00 0.00 C ATOM 449 C LYS A 34 -0.880 -2.960 -3.591 1.00 0.00 C ATOM 450 O LYS A 34 -1.608 -1.993 -3.662 1.00 0.00 O ATOM 451 CB LYS A 34 0.977 -2.670 -5.234 1.00 0.00 C ATOM 452 CG LYS A 34 0.927 -4.040 -5.912 1.00 0.00 C ATOM 453 CD LYS A 34 0.660 -3.860 -7.408 1.00 0.00 C ATOM 454 CE LYS A 34 1.988 -3.837 -8.165 1.00 0.00 C ATOM 455 NZ LYS A 34 1.970 -4.874 -9.235 1.00 0.00 N ATOM 0 H LYS A 34 1.882 -4.541 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 34 0.971 -1.936 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.275 -1.989 -5.715 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.970 -2.234 -5.345 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.869 -4.567 -5.761 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.144 -4.651 -5.463 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.033 -4.672 -7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.114 -2.933 -7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.153 -2.852 -8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.813 -4.023 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.874 -4.858 -9.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.832 -5.812 -8.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.192 -4.677 -9.896 1.00 0.00 H new ATOM 469 N CYS A 35 -1.361 -4.150 -3.364 1.00 0.00 N ATOM 470 CA CYS A 35 -2.822 -4.326 -3.185 1.00 0.00 C ATOM 471 C CYS A 35 -3.209 -3.697 -1.847 1.00 0.00 C ATOM 472 O CYS A 35 -4.247 -3.079 -1.706 1.00 0.00 O ATOM 473 CB CYS A 35 -3.137 -5.824 -3.204 1.00 0.00 C ATOM 474 SG CYS A 35 -4.674 -6.173 -2.310 1.00 0.00 S ATOM 0 H CYS A 35 -0.806 -5.003 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.388 -3.844 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.225 -6.168 -4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.315 -6.378 -2.752 1.00 0.00 H new ATOM 479 N ASN A 36 -2.357 -3.829 -0.873 1.00 0.00 N ATOM 480 CA ASN A 36 -2.638 -3.224 0.452 1.00 0.00 C ATOM 481 C ASN A 36 -2.377 -1.726 0.344 1.00 0.00 C ATOM 482 O ASN A 36 -2.967 -0.923 1.039 1.00 0.00 O ATOM 483 CB ASN A 36 -1.709 -3.840 1.498 1.00 0.00 C ATOM 484 CG ASN A 36 -2.504 -4.144 2.767 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.061 -3.853 3.861 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.666 -4.726 2.668 1.00 0.00 N ATOM 0 H ASN A 36 -1.473 -4.333 -0.939 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.670 -3.407 0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.261 -4.754 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.892 -3.155 1.723 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.204 -4.937 3.509 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.038 -4.970 1.750 1.00 0.00 H new ATOM 493 N PHE A 37 -1.504 -1.349 -0.549 1.00 0.00 N ATOM 494 CA PHE A 37 -1.203 0.092 -0.742 1.00 0.00 C ATOM 495 C PHE A 37 -2.398 0.742 -1.435 1.00 0.00 C ATOM 496 O PHE A 37 -2.692 1.906 -1.243 1.00 0.00 O ATOM 497 CB PHE A 37 0.048 0.232 -1.615 1.00 0.00 C ATOM 498 CG PHE A 37 0.490 1.676 -1.644 1.00 0.00 C ATOM 499 CD1 PHE A 37 -0.144 2.589 -2.496 1.00 0.00 C ATOM 500 CD2 PHE A 37 1.542 2.101 -0.822 1.00 0.00 C ATOM 501 CE1 PHE A 37 0.270 3.925 -2.524 1.00 0.00 C ATOM 502 CE2 PHE A 37 1.957 3.439 -0.851 1.00 0.00 C ATOM 503 CZ PHE A 37 1.322 4.350 -1.703 1.00 0.00 C ATOM 0 H PHE A 37 -0.985 -1.983 -1.156 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.022 0.578 0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.849 -0.396 -1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.162 -0.114 -2.627 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.953 2.261 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.033 1.397 -0.166 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.222 4.629 -3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.767 3.767 -0.216 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.643 5.381 -1.727 1.00 0.00 H new ATOM 513 N CYS A 38 -3.098 -0.019 -2.229 1.00 0.00 N ATOM 514 CA CYS A 38 -4.289 0.522 -2.933 1.00 0.00 C ATOM 515 C CYS A 38 -5.402 0.745 -1.913 1.00 0.00 C ATOM 516 O CYS A 38 -6.220 1.633 -2.051 1.00 0.00 O ATOM 517 CB CYS A 38 -4.758 -0.486 -3.982 1.00 0.00 C ATOM 518 SG CYS A 38 -4.305 0.104 -5.630 1.00 0.00 S ATOM 0 H CYS A 38 -2.893 -1.000 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.038 1.463 -3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.304 -1.459 -3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.838 -0.620 -3.916 1.00 0.00 H new ATOM 523 N CYS A 39 -5.431 -0.052 -0.881 1.00 0.00 N ATOM 524 CA CYS A 39 -6.484 0.119 0.157 1.00 0.00 C ATOM 525 C CYS A 39 -6.066 1.261 1.089 1.00 0.00 C ATOM 526 O CYS A 39 -6.891 1.961 1.641 1.00 0.00 O ATOM 527 CB CYS A 39 -6.647 -1.191 0.946 1.00 0.00 C ATOM 528 SG CYS A 39 -7.467 -0.869 2.533 1.00 0.00 S ATOM 0 H CYS A 39 -4.772 -0.812 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.440 0.361 -0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.231 -1.904 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.671 -1.644 1.118 1.00 0.00 H new ATOM 533 N ALA A 40 -4.787 1.460 1.257 1.00 0.00 N ATOM 534 CA ALA A 40 -4.313 2.562 2.138 1.00 0.00 C ATOM 535 C ALA A 40 -4.411 3.880 1.372 1.00 0.00 C ATOM 536 O ALA A 40 -4.440 4.951 1.949 1.00 0.00 O ATOM 537 CB ALA A 40 -2.858 2.311 2.538 1.00 0.00 C ATOM 0 H ALA A 40 -4.050 0.906 0.821 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.928 2.607 3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.513 3.119 3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.786 1.364 3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.237 2.271 1.643 1.00 0.00 H new ATOM 543 N VAL A 41 -4.462 3.806 0.071 1.00 0.00 N ATOM 544 CA VAL A 41 -4.557 5.043 -0.752 1.00 0.00 C ATOM 545 C VAL A 41 -6.024 5.465 -0.873 1.00 0.00 C ATOM 546 O VAL A 41 -6.340 6.636 -0.948 1.00 0.00 O ATOM 547 CB VAL A 41 -3.988 4.763 -2.144 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.376 5.895 -3.097 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.462 4.668 -2.061 1.00 0.00 C ATOM 0 H VAL A 41 -4.442 2.936 -0.460 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.990 5.845 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.393 3.822 -2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.969 5.692 -4.088 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.462 5.963 -3.158 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.974 6.837 -2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.055 4.468 -3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.059 5.609 -1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.184 3.859 -1.385 1.00 0.00 H new ATOM 559 N VAL A 42 -6.920 4.518 -0.899 1.00 0.00 N ATOM 560 CA VAL A 42 -8.366 4.863 -1.019 1.00 0.00 C ATOM 561 C VAL A 42 -8.968 5.052 0.377 1.00 0.00 C ATOM 562 O VAL A 42 -10.083 5.511 0.524 1.00 0.00 O ATOM 563 CB VAL A 42 -9.101 3.734 -1.750 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.611 3.919 -1.594 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.739 3.768 -3.236 1.00 0.00 C ATOM 0 H VAL A 42 -6.715 3.520 -0.842 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.472 5.789 -1.584 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.806 2.776 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.132 3.115 -2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.873 3.896 -0.536 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.906 4.878 -2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.261 2.965 -3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.034 4.728 -3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.663 3.635 -3.352 1.00 0.00 H new ATOM 575 N GLU A 43 -8.242 4.703 1.405 1.00 0.00 N ATOM 576 CA GLU A 43 -8.779 4.867 2.786 1.00 0.00 C ATOM 577 C GLU A 43 -8.136 6.088 3.444 1.00 0.00 C ATOM 578 O GLU A 43 -8.711 6.711 4.315 1.00 0.00 O ATOM 579 CB GLU A 43 -8.463 3.618 3.613 1.00 0.00 C ATOM 580 CG GLU A 43 -6.948 3.485 3.775 1.00 0.00 C ATOM 581 CD GLU A 43 -6.530 4.003 5.152 1.00 0.00 C ATOM 582 OE1 GLU A 43 -6.580 5.207 5.350 1.00 0.00 O ATOM 583 OE2 GLU A 43 -6.167 3.190 5.984 1.00 0.00 O ATOM 0 H GLU A 43 -7.302 4.312 1.348 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.859 5.006 2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.940 3.686 4.591 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.866 2.732 3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.651 2.442 3.662 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.438 4.048 2.994 1.00 0.00 H new ATOM 590 N SER A 44 -6.946 6.438 3.037 1.00 0.00 N ATOM 591 CA SER A 44 -6.271 7.619 3.643 1.00 0.00 C ATOM 592 C SER A 44 -6.695 8.890 2.902 1.00 0.00 C ATOM 593 O SER A 44 -6.193 9.966 3.160 1.00 0.00 O ATOM 594 CB SER A 44 -4.755 7.450 3.541 1.00 0.00 C ATOM 595 OG SER A 44 -4.139 8.062 4.667 1.00 0.00 O ATOM 0 H SER A 44 -6.413 5.957 2.312 1.00 0.00 H new ATOM 0 HA SER A 44 -6.557 7.699 4.692 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.497 6.392 3.501 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.388 7.903 2.620 1.00 0.00 H new ATOM 0 HG SER A 44 -3.175 7.886 4.648 1.00 0.00 H new ATOM 601 N ASN A 45 -7.612 8.773 1.982 1.00 0.00 N ATOM 602 CA ASN A 45 -8.067 9.973 1.225 1.00 0.00 C ATOM 603 C ASN A 45 -7.003 10.356 0.197 1.00 0.00 C ATOM 604 O ASN A 45 -6.944 11.479 -0.262 1.00 0.00 O ATOM 605 CB ASN A 45 -8.283 11.136 2.195 1.00 0.00 C ATOM 606 CG ASN A 45 -9.658 11.759 1.945 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.398 11.306 1.095 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.033 12.787 2.657 1.00 0.00 N ATOM 0 H ASN A 45 -8.066 7.898 1.721 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.003 9.749 0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.213 10.783 3.224 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.503 11.885 2.061 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.948 13.210 2.500 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.411 13.167 3.371 1.00 0.00 H new ATOM 615 N GLY A 46 -6.159 9.429 -0.169 1.00 0.00 N ATOM 616 CA GLY A 46 -5.099 9.741 -1.167 1.00 0.00 C ATOM 617 C GLY A 46 -3.961 10.497 -0.480 1.00 0.00 C ATOM 618 O GLY A 46 -3.164 11.155 -1.120 1.00 0.00 O ATOM 0 H GLY A 46 -6.159 8.471 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.722 8.821 -1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.512 10.342 -1.977 1.00 0.00 H new ATOM 622 N THR A 47 -3.880 10.409 0.820 1.00 0.00 N ATOM 623 CA THR A 47 -2.795 11.125 1.549 1.00 0.00 C ATOM 624 C THR A 47 -1.631 10.166 1.807 1.00 0.00 C ATOM 625 O THR A 47 -0.812 10.387 2.676 1.00 0.00 O ATOM 626 CB THR A 47 -3.332 11.649 2.883 1.00 0.00 C ATOM 627 OG1 THR A 47 -2.356 12.485 3.489 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.643 10.473 3.810 1.00 0.00 C ATOM 0 H THR A 47 -4.518 9.873 1.408 1.00 0.00 H new ATOM 0 HA THR A 47 -2.446 11.963 0.945 1.00 0.00 H new ATOM 0 HB THR A 47 -4.244 12.220 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.476 12.059 3.426 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.025 10.849 4.759 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.392 9.832 3.346 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.734 9.899 3.987 1.00 0.00 H new ATOM 636 N LEU A 48 -1.549 9.103 1.054 1.00 0.00 N ATOM 637 CA LEU A 48 -0.436 8.133 1.252 1.00 0.00 C ATOM 638 C LEU A 48 0.330 7.973 -0.063 1.00 0.00 C ATOM 639 O LEU A 48 -0.254 7.883 -1.126 1.00 0.00 O ATOM 640 CB LEU A 48 -1.006 6.780 1.682 1.00 0.00 C ATOM 641 CG LEU A 48 0.091 5.953 2.357 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.303 5.669 3.808 1.00 0.00 C ATOM 643 CD2 LEU A 48 0.263 4.630 1.607 1.00 0.00 C ATOM 0 H LEU A 48 -2.205 8.865 0.310 1.00 0.00 H new ATOM 0 HA LEU A 48 0.238 8.501 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.840 6.927 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.397 6.246 0.816 1.00 0.00 H new ATOM 0 HG LEU A 48 1.029 6.508 2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.478 5.080 4.289 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.428 6.611 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.241 5.113 3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.044 4.039 2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.675 4.076 1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.543 4.832 0.573 1.00 0.00 H new ATOM 655 N THR A 49 1.633 7.944 -0.006 1.00 0.00 N ATOM 656 CA THR A 49 2.429 7.797 -1.260 1.00 0.00 C ATOM 657 C THR A 49 3.470 6.694 -1.080 1.00 0.00 C ATOM 658 O THR A 49 3.302 5.786 -0.291 1.00 0.00 O ATOM 659 CB THR A 49 3.137 9.120 -1.582 1.00 0.00 C ATOM 660 OG1 THR A 49 4.432 9.117 -1.000 1.00 0.00 O ATOM 661 CG2 THR A 49 2.327 10.293 -1.023 1.00 0.00 C ATOM 0 H THR A 49 2.181 8.015 0.851 1.00 0.00 H new ATOM 0 HA THR A 49 1.761 7.536 -2.080 1.00 0.00 H new ATOM 0 HB THR A 49 3.223 9.228 -2.663 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.885 9.961 -1.206 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.835 11.229 -1.255 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.335 10.297 -1.474 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.234 10.189 0.058 1.00 0.00 H new ATOM 669 N LEU A 50 4.542 6.771 -1.813 1.00 0.00 N ATOM 670 CA LEU A 50 5.611 5.737 -1.706 1.00 0.00 C ATOM 671 C LEU A 50 6.928 6.425 -1.338 1.00 0.00 C ATOM 672 O LEU A 50 7.042 7.633 -1.405 1.00 0.00 O ATOM 673 CB LEU A 50 5.761 5.021 -3.051 1.00 0.00 C ATOM 674 CG LEU A 50 6.672 3.804 -2.887 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.147 2.920 -1.757 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.691 3.005 -4.193 1.00 0.00 C ATOM 0 H LEU A 50 4.727 7.512 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 50 5.350 5.008 -0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.784 4.709 -3.419 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.178 5.703 -3.792 1.00 0.00 H new ATOM 0 HG LEU A 50 7.682 4.136 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.797 2.053 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 50 6.132 3.489 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.137 2.587 -1.995 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.340 2.137 -4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.680 2.674 -4.432 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.066 3.635 -4.999 1.00 0.00 H new ATOM 688 N SER A 51 7.922 5.676 -0.944 1.00 0.00 N ATOM 689 CA SER A 51 9.217 6.314 -0.571 1.00 0.00 C ATOM 690 C SER A 51 10.389 5.378 -0.879 1.00 0.00 C ATOM 691 O SER A 51 11.471 5.821 -1.211 1.00 0.00 O ATOM 692 CB SER A 51 9.205 6.638 0.922 1.00 0.00 C ATOM 693 OG SER A 51 9.084 8.044 1.095 1.00 0.00 O ATOM 0 H SER A 51 7.895 4.659 -0.865 1.00 0.00 H new ATOM 0 HA SER A 51 9.340 7.228 -1.152 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.375 6.127 1.410 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.121 6.279 1.391 1.00 0.00 H new ATOM 0 HG SER A 51 8.457 8.402 0.433 1.00 0.00 H new ATOM 699 N HIS A 52 10.200 4.092 -0.763 1.00 0.00 N ATOM 700 CA HIS A 52 11.323 3.156 -1.042 1.00 0.00 C ATOM 701 C HIS A 52 10.765 1.761 -1.357 1.00 0.00 C ATOM 702 O HIS A 52 10.538 0.958 -0.474 1.00 0.00 O ATOM 703 CB HIS A 52 12.239 3.106 0.193 1.00 0.00 C ATOM 704 CG HIS A 52 12.955 1.783 0.273 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.473 0.735 1.040 1.00 0.00 N ATOM 706 CD2 HIS A 52 14.110 1.322 -0.309 1.00 0.00 C ATOM 707 CE1 HIS A 52 13.325 -0.294 0.902 1.00 0.00 C ATOM 708 NE2 HIS A 52 14.342 0.009 0.089 1.00 0.00 N ATOM 0 H HIS A 52 9.322 3.652 -0.489 1.00 0.00 H new ATOM 0 HA HIS A 52 11.896 3.499 -1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.966 3.916 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 52 11.649 3.261 1.096 1.00 0.00 H new ATOM 0 HD2 HIS A 52 14.742 1.892 -0.974 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.203 -1.250 1.389 1.00 0.00 H new ATOM 0 HE2 HIS A 52 15.120 -0.593 -0.181 1.00 0.00 H new ATOM 716 N PHE A 53 10.553 1.472 -2.610 1.00 0.00 N ATOM 717 CA PHE A 53 10.022 0.132 -2.992 1.00 0.00 C ATOM 718 C PHE A 53 10.747 -0.955 -2.191 1.00 0.00 C ATOM 719 O PHE A 53 11.821 -1.392 -2.554 1.00 0.00 O ATOM 720 CB PHE A 53 10.256 -0.099 -4.486 1.00 0.00 C ATOM 721 CG PHE A 53 8.934 -0.320 -5.181 1.00 0.00 C ATOM 722 CD1 PHE A 53 8.213 0.772 -5.679 1.00 0.00 C ATOM 723 CD2 PHE A 53 8.430 -1.617 -5.327 1.00 0.00 C ATOM 724 CE1 PHE A 53 6.987 0.565 -6.324 1.00 0.00 C ATOM 725 CE2 PHE A 53 7.205 -1.825 -5.972 1.00 0.00 C ATOM 726 CZ PHE A 53 6.483 -0.733 -6.469 1.00 0.00 C ATOM 0 H PHE A 53 10.725 2.107 -3.389 1.00 0.00 H new ATOM 0 HA PHE A 53 8.954 0.090 -2.777 1.00 0.00 H new ATOM 0 HB2 PHE A 53 10.767 0.760 -4.921 1.00 0.00 H new ATOM 0 HB3 PHE A 53 10.904 -0.963 -4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 53 8.602 1.773 -5.566 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.987 -2.459 -4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.431 1.407 -6.709 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.817 -2.827 -6.086 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.537 -0.892 -6.965 1.00 0.00 H new ATOM 736 N GLY A 54 10.168 -1.394 -1.108 1.00 0.00 N ATOM 737 CA GLY A 54 10.825 -2.451 -0.288 1.00 0.00 C ATOM 738 C GLY A 54 10.451 -2.263 1.182 1.00 0.00 C ATOM 739 O GLY A 54 9.585 -1.479 1.515 1.00 0.00 O ATOM 0 H GLY A 54 9.269 -1.067 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.513 -3.438 -0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 54 11.907 -2.399 -0.408 1.00 0.00 H new ATOM 743 N LYS A 55 11.095 -2.974 2.064 1.00 0.00 N ATOM 744 CA LYS A 55 10.771 -2.832 3.511 1.00 0.00 C ATOM 745 C LYS A 55 11.290 -1.488 4.021 1.00 0.00 C ATOM 746 O LYS A 55 12.247 -0.944 3.507 1.00 0.00 O ATOM 747 CB LYS A 55 11.431 -3.966 4.296 1.00 0.00 C ATOM 748 CG LYS A 55 12.892 -4.104 3.861 1.00 0.00 C ATOM 749 CD LYS A 55 13.647 -4.962 4.877 1.00 0.00 C ATOM 750 CE LYS A 55 14.600 -4.077 5.683 1.00 0.00 C ATOM 751 NZ LYS A 55 15.970 -4.163 5.102 1.00 0.00 N ATOM 0 H LYS A 55 11.831 -3.646 1.847 1.00 0.00 H new ATOM 0 HA LYS A 55 9.690 -2.878 3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.376 -3.762 5.365 1.00 0.00 H new ATOM 0 HB3 LYS A 55 10.899 -4.901 4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.947 -4.559 2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 55 13.355 -3.120 3.785 1.00 0.00 H new ATOM 0 HD2 LYS A 55 12.943 -5.459 5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.206 -5.744 4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.252 -3.044 5.670 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.615 -4.395 6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.618 -3.561 5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.300 -5.149 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.949 -3.839 4.114 1.00 0.00 H new ATOM 765 N CYS A 56 10.664 -0.946 5.029 1.00 0.00 N ATOM 766 CA CYS A 56 11.117 0.364 5.572 1.00 0.00 C ATOM 767 C CYS A 56 11.241 0.269 7.094 1.00 0.00 C ATOM 768 O CYS A 56 12.360 0.279 7.580 1.00 0.00 O ATOM 769 CB CYS A 56 10.095 1.443 5.209 1.00 0.00 C ATOM 770 SG CYS A 56 10.931 2.816 4.378 1.00 0.00 S ATOM 771 OXT CYS A 56 10.214 0.189 7.748 1.00 0.00 O ATOM 0 H CYS A 56 9.857 -1.355 5.500 1.00 0.00 H new ATOM 0 HA CYS A 56 12.086 0.621 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.326 1.026 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.593 1.800 6.108 1.00 0.00 H new