USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc=-0.00218 X(o=0.0043,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.00649 USER MOD Single : A 5 THR OG1 : rot -88:sc= 0.285 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.11 F(o=-3.2!,f=-0.11) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 150:sc= 1.14 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -160:sc= -0.0761 (180deg=-0.569) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 115:sc= 0.101 USER MOD Single : A 46 ASN : amide:sc= -0.439 K(o=-0.44,f=-8.1!) USER MOD Single : A 47 TYR OH : rot 165:sc= 1.4 USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.27) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.854 1.074 -1.422 1.00 0.00 N ATOM 65 CA THR A 5 7.980 0.003 -1.863 1.00 0.00 C ATOM 66 C THR A 5 8.623 -0.917 -2.899 1.00 0.00 C ATOM 67 O THR A 5 9.749 -0.704 -3.358 1.00 0.00 O ATOM 68 CB THR A 5 6.708 0.597 -2.458 1.00 0.00 C ATOM 69 OG1 THR A 5 7.020 1.600 -3.403 1.00 0.00 O ATOM 70 CG2 THR A 5 5.789 1.210 -1.439 1.00 0.00 C ATOM 0 HA THR A 5 7.762 -0.602 -0.983 1.00 0.00 H new ATOM 0 HB THR A 5 6.195 -0.246 -2.920 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.103 2.464 -2.948 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.907 1.611 -1.939 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.484 0.450 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.308 2.015 -0.918 1.00 0.00 H new ATOM 78 N VAL A 6 7.849 -1.928 -3.269 1.00 0.00 N ATOM 79 CA VAL A 6 8.216 -2.922 -4.268 1.00 0.00 C ATOM 80 C VAL A 6 7.002 -3.115 -5.140 1.00 0.00 C ATOM 81 O VAL A 6 6.089 -2.309 -5.082 1.00 0.00 O ATOM 82 CB VAL A 6 8.570 -4.290 -3.634 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.785 -4.896 -4.302 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.789 -4.178 -2.137 1.00 0.00 C ATOM 0 H VAL A 6 6.923 -2.084 -2.871 1.00 0.00 H new ATOM 0 HA VAL A 6 9.093 -2.574 -4.815 1.00 0.00 H new ATOM 0 HB VAL A 6 7.718 -4.950 -3.795 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.014 -5.856 -3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.581 -5.044 -5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.636 -4.225 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.035 -5.159 -1.731 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.609 -3.488 -1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.880 -3.807 -1.663 1.00 0.00 H new ATOM 94 N GLY A 7 6.980 -4.203 -5.887 1.00 0.00 N ATOM 95 CA GLY A 7 5.826 -4.547 -6.721 1.00 0.00 C ATOM 96 C GLY A 7 5.227 -3.405 -7.525 1.00 0.00 C ATOM 97 O GLY A 7 5.564 -3.210 -8.692 1.00 0.00 O ATOM 0 H GLY A 7 7.749 -4.872 -5.938 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.123 -5.336 -7.412 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.048 -4.961 -6.079 1.00 0.00 H new ATOM 101 N GLY A 8 4.309 -2.696 -6.865 1.00 0.00 N ATOM 102 CA GLY A 8 3.566 -1.562 -7.421 1.00 0.00 C ATOM 103 C GLY A 8 4.326 -0.641 -8.365 1.00 0.00 C ATOM 104 O GLY A 8 5.558 -0.621 -8.407 1.00 0.00 O ATOM 0 H GLY A 8 4.054 -2.901 -5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.698 -1.952 -7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.189 -0.963 -6.592 1.00 0.00 H new ATOM 108 N ASN A 9 3.557 0.129 -9.131 1.00 0.00 N ATOM 109 CA ASN A 9 4.112 1.062 -10.117 1.00 0.00 C ATOM 110 C ASN A 9 4.735 2.317 -9.504 1.00 0.00 C ATOM 111 O ASN A 9 5.356 3.104 -10.222 1.00 0.00 O ATOM 112 CB ASN A 9 3.048 1.456 -11.159 1.00 0.00 C ATOM 113 CG ASN A 9 1.787 2.093 -10.592 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.714 2.209 -9.286 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.886 2.469 -11.336 1.00 0.00 N flip ATOM 0 H ASN A 9 2.538 0.127 -9.089 1.00 0.00 H new ATOM 0 HA ASN A 9 4.924 0.522 -10.604 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.498 2.150 -11.869 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.765 0.565 -11.720 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.980 2.362 -12.346 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.043 2.889 -10.944 1.00 0.00 H new ATOM 147 N ALA A 13 8.411 4.626 -3.745 1.00 0.00 N ATOM 148 CA ALA A 13 7.657 5.624 -3.005 1.00 0.00 C ATOM 149 C ALA A 13 7.314 5.108 -1.616 1.00 0.00 C ATOM 150 O ALA A 13 7.133 3.913 -1.420 1.00 0.00 O ATOM 151 CB ALA A 13 6.392 6.005 -3.755 1.00 0.00 C ATOM 0 HA ALA A 13 8.277 6.515 -2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.842 6.753 -3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.656 6.415 -4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.769 5.121 -3.890 1.00 0.00 H new ATOM 157 N PRO A 14 7.228 6.003 -0.629 1.00 0.00 N ATOM 158 CA PRO A 14 6.901 5.628 0.746 1.00 0.00 C ATOM 159 C PRO A 14 5.407 5.364 0.923 1.00 0.00 C ATOM 160 O PRO A 14 4.575 6.056 0.331 1.00 0.00 O ATOM 161 CB PRO A 14 7.307 6.857 1.575 1.00 0.00 C ATOM 162 CG PRO A 14 7.896 7.847 0.611 1.00 0.00 C ATOM 163 CD PRO A 14 7.446 7.442 -0.768 1.00 0.00 C ATOM 0 HA PRO A 14 7.410 4.711 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.444 7.281 2.088 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.032 6.585 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.561 8.858 0.844 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.984 7.848 0.677 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.535 7.962 -1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.201 7.666 -1.522 1.00 0.00 H new ATOM 171 N CYS A 15 5.062 4.383 1.746 1.00 0.00 N ATOM 172 CA CYS A 15 3.658 4.073 1.993 1.00 0.00 C ATOM 173 C CYS A 15 3.035 5.169 2.857 1.00 0.00 C ATOM 174 O CYS A 15 3.456 5.373 3.996 1.00 0.00 O ATOM 175 CB CYS A 15 3.499 2.737 2.727 1.00 0.00 C ATOM 176 SG CYS A 15 4.582 1.391 2.139 1.00 0.00 S ATOM 0 H CYS A 15 5.725 3.794 2.249 1.00 0.00 H new ATOM 0 HA CYS A 15 3.159 4.009 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.691 2.899 3.788 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.462 2.413 2.637 1.00 0.00 H new ATOM 181 N VAL A 16 2.043 5.869 2.327 1.00 0.00 N ATOM 182 CA VAL A 16 1.386 6.934 3.077 1.00 0.00 C ATOM 183 C VAL A 16 0.312 6.360 3.997 1.00 0.00 C ATOM 184 O VAL A 16 -0.726 5.904 3.534 1.00 0.00 O ATOM 185 CB VAL A 16 0.755 7.984 2.137 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.059 9.081 2.929 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.815 8.588 1.229 1.00 0.00 C ATOM 0 H VAL A 16 1.676 5.722 1.387 1.00 0.00 H new ATOM 0 HA VAL A 16 2.151 7.426 3.678 1.00 0.00 H new ATOM 0 HB VAL A 16 0.008 7.479 1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.376 9.806 2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.729 8.643 3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.783 9.580 3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.354 9.326 0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.582 9.070 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.270 7.801 0.627 1.00 0.00 H new ATOM 197 N PHE A 17 0.566 6.380 5.300 1.00 0.00 N ATOM 198 CA PHE A 17 -0.387 5.863 6.263 1.00 0.00 C ATOM 199 C PHE A 17 -1.049 7.000 7.032 1.00 0.00 C ATOM 200 O PHE A 17 -0.384 7.959 7.430 1.00 0.00 O ATOM 201 CB PHE A 17 0.297 4.924 7.253 1.00 0.00 C ATOM 202 CG PHE A 17 0.770 3.633 6.652 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.121 2.749 6.069 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.108 3.304 6.688 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.326 1.560 5.525 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.563 2.116 6.146 1.00 0.00 C ATOM 207 CZ PHE A 17 1.672 1.236 5.562 1.00 0.00 C ATOM 0 H PHE A 17 1.424 6.749 5.710 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.147 5.311 5.709 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.150 5.439 7.695 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.397 4.701 8.064 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.173 2.990 6.039 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.811 3.984 7.146 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.378 0.880 5.069 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.615 1.876 6.179 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.021 0.306 5.139 1.00 0.00 H new ATOM 217 N PRO A 18 -2.365 6.907 7.263 1.00 0.00 N ATOM 218 CA PRO A 18 -3.184 5.792 6.808 1.00 0.00 C ATOM 219 C PRO A 18 -3.648 5.975 5.365 1.00 0.00 C ATOM 220 O PRO A 18 -4.116 7.048 4.991 1.00 0.00 O ATOM 221 CB PRO A 18 -4.390 5.816 7.765 1.00 0.00 C ATOM 222 CG PRO A 18 -4.216 7.031 8.636 1.00 0.00 C ATOM 223 CD PRO A 18 -3.169 7.893 7.982 1.00 0.00 C ATOM 0 HA PRO A 18 -2.635 4.850 6.820 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.326 5.867 7.209 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.426 4.908 8.367 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.156 7.573 8.734 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.907 6.744 9.641 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.609 8.629 7.309 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.579 8.444 8.714 1.00 0.00 H new ATOM 231 N PHE A 19 -3.534 4.932 4.556 1.00 0.00 N ATOM 232 CA PHE A 19 -3.971 5.018 3.171 1.00 0.00 C ATOM 233 C PHE A 19 -5.295 4.305 3.027 1.00 0.00 C ATOM 234 O PHE A 19 -5.490 3.235 3.575 1.00 0.00 O ATOM 235 CB PHE A 19 -2.921 4.443 2.206 1.00 0.00 C ATOM 236 CG PHE A 19 -2.720 2.949 2.266 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.601 2.085 1.633 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.637 2.411 2.936 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.403 0.722 1.668 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.438 1.046 2.978 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.322 0.201 2.344 1.00 0.00 C ATOM 0 H PHE A 19 -3.148 4.028 4.830 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.095 6.068 2.905 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.205 4.711 1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.966 4.927 2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.454 2.486 1.105 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.938 3.067 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.095 0.062 1.166 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.589 0.640 3.508 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.168 -0.867 2.377 1.00 0.00 H new ATOM 251 N THR A 20 -6.216 4.897 2.313 1.00 0.00 N ATOM 252 CA THR A 20 -7.515 4.285 2.150 1.00 0.00 C ATOM 253 C THR A 20 -7.602 3.562 0.815 1.00 0.00 C ATOM 254 O THR A 20 -7.448 4.168 -0.243 1.00 0.00 O ATOM 255 CB THR A 20 -8.611 5.351 2.279 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.545 5.988 3.545 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.012 4.809 2.118 1.00 0.00 C ATOM 0 H THR A 20 -6.097 5.792 1.839 1.00 0.00 H new ATOM 0 HA THR A 20 -7.662 3.544 2.935 1.00 0.00 H new ATOM 0 HB THR A 20 -8.418 6.051 1.466 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.250 6.665 3.608 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.731 5.622 2.222 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.116 4.357 1.132 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.201 4.057 2.884 1.00 0.00 H new ATOM 265 N PHE A 21 -7.871 2.265 0.877 1.00 0.00 N ATOM 266 CA PHE A 21 -8.012 1.459 -0.320 1.00 0.00 C ATOM 267 C PHE A 21 -9.441 1.025 -0.448 1.00 0.00 C ATOM 268 O PHE A 21 -9.998 0.449 0.486 1.00 0.00 O ATOM 269 CB PHE A 21 -7.147 0.198 -0.286 1.00 0.00 C ATOM 270 CG PHE A 21 -7.208 -0.631 -1.554 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.418 -0.313 -2.637 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.029 -1.748 -1.651 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.434 -1.075 -3.789 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.042 -2.520 -2.799 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.240 -2.187 -3.869 1.00 0.00 C ATOM 0 H PHE A 21 -7.996 1.750 1.749 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.692 2.074 -1.161 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.112 0.486 -0.103 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.459 -0.421 0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.772 0.551 -2.584 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.665 -2.017 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.813 -0.797 -4.628 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.683 -3.387 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.244 -2.794 -4.763 1.00 0.00 H new ATOM 285 N LEU A 22 -9.973 1.220 -1.636 1.00 0.00 N ATOM 286 CA LEU A 22 -11.289 0.807 -2.009 1.00 0.00 C ATOM 287 C LEU A 22 -12.301 0.885 -0.873 1.00 0.00 C ATOM 288 O LEU A 22 -13.132 -0.009 -0.685 1.00 0.00 O ATOM 289 CB LEU A 22 -11.109 -0.575 -2.568 1.00 0.00 C ATOM 290 CG LEU A 22 -10.599 -0.608 -4.000 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.676 -0.151 -4.899 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.400 0.278 -4.221 1.00 0.00 C ATOM 0 H LEU A 22 -9.472 1.690 -2.390 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.726 1.481 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.412 -1.123 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.063 -1.100 -2.522 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.298 -1.635 -4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.322 -0.170 -5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.538 -0.811 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.965 0.866 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.084 0.210 -5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.662 1.310 -3.988 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.585 -0.044 -3.573 1.00 0.00 H new ATOM 304 N GLY A 23 -12.242 1.997 -0.158 1.00 0.00 N ATOM 305 CA GLY A 23 -13.176 2.250 0.928 1.00 0.00 C ATOM 306 C GLY A 23 -12.651 2.059 2.354 1.00 0.00 C ATOM 307 O GLY A 23 -13.273 2.565 3.285 1.00 0.00 O ATOM 0 H GLY A 23 -11.558 2.738 -0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.536 3.275 0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.037 1.596 0.793 1.00 0.00 H new ATOM 311 N ASN A 24 -11.556 1.330 2.570 1.00 0.00 N ATOM 312 CA ASN A 24 -11.072 1.120 3.934 1.00 0.00 C ATOM 313 C ASN A 24 -9.786 1.881 4.201 1.00 0.00 C ATOM 314 O ASN A 24 -8.965 2.030 3.313 1.00 0.00 O ATOM 315 CB ASN A 24 -10.811 -0.365 4.164 1.00 0.00 C ATOM 316 CG ASN A 24 -11.998 -1.227 3.809 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.064 -1.132 4.420 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.821 -2.071 2.806 1.00 0.00 N ATOM 0 H ASN A 24 -11.000 0.886 1.839 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.842 1.488 4.612 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.951 -0.675 3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.550 -0.526 5.210 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.585 -2.678 2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.920 -2.115 2.329 1.00 0.00 H new ATOM 325 N LYS A 25 -9.610 2.347 5.434 1.00 0.00 N ATOM 326 CA LYS A 25 -8.424 3.061 5.831 1.00 0.00 C ATOM 327 C LYS A 25 -7.378 2.066 6.330 1.00 0.00 C ATOM 328 O LYS A 25 -7.666 1.242 7.201 1.00 0.00 O ATOM 329 CB LYS A 25 -8.822 4.016 6.936 1.00 0.00 C ATOM 330 CG LYS A 25 -10.036 4.856 6.573 1.00 0.00 C ATOM 331 CD LYS A 25 -10.746 5.377 7.802 1.00 0.00 C ATOM 332 CE LYS A 25 -11.280 4.246 8.667 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.971 4.761 9.880 1.00 0.00 N ATOM 0 H LYS A 25 -10.295 2.234 6.181 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.994 3.613 4.995 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.035 3.449 7.842 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.983 4.675 7.162 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.725 5.695 5.950 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.728 4.258 5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.059 5.989 8.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.570 6.023 7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.972 3.638 8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.457 3.596 8.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.322 3.962 10.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.304 5.321 10.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.771 5.361 9.595 1.00 0.00 H new ATOM 347 N TYR A 26 -6.184 2.112 5.763 1.00 0.00 N ATOM 348 CA TYR A 26 -5.136 1.188 6.140 1.00 0.00 C ATOM 349 C TYR A 26 -3.998 1.898 6.836 1.00 0.00 C ATOM 350 O TYR A 26 -3.311 2.740 6.261 1.00 0.00 O ATOM 351 CB TYR A 26 -4.607 0.449 4.916 1.00 0.00 C ATOM 352 CG TYR A 26 -5.666 -0.311 4.159 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.564 0.344 3.338 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.768 -1.682 4.272 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.533 -0.347 2.655 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.737 -2.383 3.585 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.617 -1.710 2.777 1.00 0.00 C ATOM 358 OH TYR A 26 -8.592 -2.398 2.095 1.00 0.00 O ATOM 0 H TYR A 26 -5.920 2.781 5.040 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.569 0.469 6.835 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.138 1.168 4.244 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.829 -0.247 5.231 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.502 1.417 3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.078 -2.215 4.909 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.229 0.183 2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.802 -3.457 3.683 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.513 -3.355 2.289 1.00 0.00 H new ATOM 368 N GLU A 27 -3.808 1.536 8.082 1.00 0.00 N ATOM 369 CA GLU A 27 -2.761 2.101 8.907 1.00 0.00 C ATOM 370 C GLU A 27 -1.502 1.263 8.780 1.00 0.00 C ATOM 371 O GLU A 27 -0.392 1.730 9.026 1.00 0.00 O ATOM 372 CB GLU A 27 -3.230 2.119 10.348 1.00 0.00 C ATOM 373 CG GLU A 27 -4.610 2.726 10.541 1.00 0.00 C ATOM 374 CD GLU A 27 -5.127 2.536 11.945 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.222 1.375 12.391 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.439 3.546 12.603 1.00 0.00 O ATOM 0 H GLU A 27 -4.378 0.837 8.558 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.539 3.118 8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.237 1.098 10.730 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.511 2.679 10.946 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.572 3.791 10.311 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.306 2.273 9.835 1.00 0.00 H new ATOM 383 N SER A 28 -1.696 0.026 8.378 1.00 0.00 N ATOM 384 CA SER A 28 -0.616 -0.908 8.181 1.00 0.00 C ATOM 385 C SER A 28 -0.672 -1.421 6.750 1.00 0.00 C ATOM 386 O SER A 28 -1.515 -0.974 5.966 1.00 0.00 O ATOM 387 CB SER A 28 -0.746 -2.056 9.185 1.00 0.00 C ATOM 388 OG SER A 28 -2.102 -2.451 9.335 1.00 0.00 O ATOM 0 H SER A 28 -2.618 -0.361 8.177 1.00 0.00 H new ATOM 0 HA SER A 28 0.346 -0.423 8.345 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.151 -2.906 8.850 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.345 -1.747 10.150 1.00 0.00 H new ATOM 0 HG SER A 28 -2.159 -3.187 9.980 1.00 0.00 H new ATOM 394 N CYS A 29 0.207 -2.348 6.398 1.00 0.00 N ATOM 395 CA CYS A 29 0.210 -2.894 5.051 1.00 0.00 C ATOM 396 C CYS A 29 -1.079 -3.646 4.778 1.00 0.00 C ATOM 397 O CYS A 29 -1.869 -3.916 5.683 1.00 0.00 O ATOM 398 CB CYS A 29 1.391 -3.829 4.828 1.00 0.00 C ATOM 399 SG CYS A 29 3.017 -3.018 4.903 1.00 0.00 S ATOM 0 H CYS A 29 0.919 -2.733 7.019 1.00 0.00 H new ATOM 0 HA CYS A 29 0.297 -2.053 4.363 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.359 -4.620 5.577 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.282 -4.307 3.854 1.00 0.00 H new ATOM 404 N THR A 30 -1.278 -3.994 3.531 1.00 0.00 N ATOM 405 CA THR A 30 -2.462 -4.722 3.131 1.00 0.00 C ATOM 406 C THR A 30 -2.119 -5.641 1.976 1.00 0.00 C ATOM 407 O THR A 30 -1.015 -5.606 1.446 1.00 0.00 O ATOM 408 CB THR A 30 -3.582 -3.754 2.692 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.775 -4.460 2.408 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.221 -2.961 1.450 1.00 0.00 C ATOM 0 H THR A 30 -0.633 -3.785 2.769 1.00 0.00 H new ATOM 0 HA THR A 30 -2.816 -5.302 3.983 1.00 0.00 H new ATOM 0 HB THR A 30 -3.719 -3.068 3.528 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.547 -3.889 2.604 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.046 -2.298 1.189 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.327 -2.369 1.644 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.031 -3.646 0.624 1.00 0.00 H new ATOM 418 N SER A 31 -3.088 -6.414 1.568 1.00 0.00 N ATOM 419 CA SER A 31 -2.953 -7.305 0.443 1.00 0.00 C ATOM 420 C SER A 31 -4.260 -7.217 -0.332 1.00 0.00 C ATOM 421 O SER A 31 -4.680 -8.139 -1.031 1.00 0.00 O ATOM 422 CB SER A 31 -2.633 -8.720 0.928 1.00 0.00 C ATOM 423 OG SER A 31 -3.568 -9.149 1.909 1.00 0.00 O ATOM 0 H SER A 31 -4.006 -6.445 2.012 1.00 0.00 H new ATOM 0 HA SER A 31 -2.126 -7.028 -0.211 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.646 -9.409 0.083 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.626 -8.746 1.345 1.00 0.00 H new ATOM 0 HG SER A 31 -3.342 -10.057 2.201 1.00 0.00 H new ATOM 429 N ALA A 32 -4.899 -6.057 -0.151 1.00 0.00 N ATOM 430 CA ALA A 32 -6.177 -5.724 -0.761 1.00 0.00 C ATOM 431 C ALA A 32 -6.100 -5.659 -2.275 1.00 0.00 C ATOM 432 O ALA A 32 -5.135 -5.144 -2.839 1.00 0.00 O ATOM 433 CB ALA A 32 -6.670 -4.387 -0.200 1.00 0.00 C ATOM 0 H ALA A 32 -4.529 -5.311 0.438 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.880 -6.520 -0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.628 -4.133 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.791 -4.468 0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.943 -3.607 -0.426 1.00 0.00 H new ATOM 439 N GLY A 33 -7.130 -6.182 -2.926 1.00 0.00 N ATOM 440 CA GLY A 33 -7.181 -6.173 -4.371 1.00 0.00 C ATOM 441 C GLY A 33 -6.281 -7.211 -5.002 1.00 0.00 C ATOM 442 O GLY A 33 -6.290 -7.381 -6.224 1.00 0.00 O ATOM 0 H GLY A 33 -7.935 -6.615 -2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.208 -6.346 -4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.896 -5.185 -4.733 1.00 0.00 H new ATOM 446 N ARG A 34 -5.491 -7.900 -4.184 1.00 0.00 N ATOM 447 CA ARG A 34 -4.578 -8.902 -4.696 1.00 0.00 C ATOM 448 C ARG A 34 -5.181 -10.294 -4.621 1.00 0.00 C ATOM 449 O ARG A 34 -5.987 -10.595 -3.738 1.00 0.00 O ATOM 450 CB ARG A 34 -3.260 -8.867 -3.930 1.00 0.00 C ATOM 451 CG ARG A 34 -2.651 -7.478 -3.813 1.00 0.00 C ATOM 452 CD ARG A 34 -1.133 -7.547 -3.809 1.00 0.00 C ATOM 453 NE ARG A 34 -0.624 -8.311 -4.947 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.641 -7.885 -6.213 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.136 -6.691 -6.520 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.171 -8.670 -7.173 1.00 0.00 N ATOM 0 H ARG A 34 -5.468 -7.780 -3.171 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.390 -8.668 -5.744 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.422 -9.267 -2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.546 -9.525 -4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.988 -6.858 -4.644 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.999 -7.000 -2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.723 -6.538 -3.835 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.792 -8.006 -2.881 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.229 -9.233 -4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.508 -6.089 -5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.144 -6.376 -7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.200 -9.592 -6.942 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.180 -8.352 -8.142 1.00 0.00 H new ATOM 500 N LYS A 38 1.107 -11.330 -2.256 1.00 0.00 N ATOM 501 CA LYS A 38 2.061 -10.278 -1.924 1.00 0.00 C ATOM 502 C LYS A 38 1.369 -9.173 -1.147 1.00 0.00 C ATOM 503 O LYS A 38 0.244 -8.792 -1.474 1.00 0.00 O ATOM 504 CB LYS A 38 2.653 -9.653 -3.181 1.00 0.00 C ATOM 505 CG LYS A 38 2.714 -10.581 -4.377 1.00 0.00 C ATOM 506 CD LYS A 38 3.708 -11.714 -4.189 1.00 0.00 C ATOM 507 CE LYS A 38 3.712 -12.631 -5.406 1.00 0.00 C ATOM 508 NZ LYS A 38 4.773 -13.671 -5.336 1.00 0.00 N ATOM 0 HA LYS A 38 2.853 -10.736 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.063 -8.776 -3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.661 -9.303 -2.957 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.724 -10.998 -4.559 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.986 -10.008 -5.263 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.706 -11.307 -4.031 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.452 -12.286 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.739 -13.115 -5.495 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.854 -12.033 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.732 -14.267 -6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.705 -13.213 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.625 -14.261 -4.493 1.00 0.00 H new ATOM 522 N MET A 39 2.039 -8.631 -0.152 1.00 0.00 N ATOM 523 CA MET A 39 1.474 -7.546 0.608 1.00 0.00 C ATOM 524 C MET A 39 2.027 -6.231 0.078 1.00 0.00 C ATOM 525 O MET A 39 3.182 -6.158 -0.344 1.00 0.00 O ATOM 526 CB MET A 39 1.780 -7.703 2.092 1.00 0.00 C ATOM 527 CG MET A 39 1.246 -8.992 2.703 1.00 0.00 C ATOM 528 SD MET A 39 1.580 -9.107 4.470 1.00 0.00 S ATOM 529 CE MET A 39 3.372 -9.126 4.479 1.00 0.00 C ATOM 0 H MET A 39 2.970 -8.924 0.145 1.00 0.00 H new ATOM 0 HA MET A 39 0.390 -7.555 0.497 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.860 -7.665 2.236 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.357 -6.855 2.631 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.171 -9.052 2.535 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.696 -9.845 2.195 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.727 -9.541 5.422 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.734 -9.739 3.654 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.747 -8.109 4.367 1.00 0.00 H new ATOM 539 N TRP A 40 1.199 -5.207 0.072 1.00 0.00 N ATOM 540 CA TRP A 40 1.601 -3.912 -0.440 1.00 0.00 C ATOM 541 C TRP A 40 1.099 -2.773 0.450 1.00 0.00 C ATOM 542 O TRP A 40 0.643 -2.990 1.575 1.00 0.00 O ATOM 543 CB TRP A 40 1.061 -3.735 -1.865 1.00 0.00 C ATOM 544 CG TRP A 40 -0.429 -3.792 -1.925 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.233 -4.883 -1.745 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.300 -2.687 -2.141 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.548 -4.516 -1.855 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.613 -3.174 -2.089 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.092 -1.329 -2.375 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.710 -2.347 -2.262 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.182 -0.513 -2.543 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.475 -1.022 -2.480 1.00 0.00 C ATOM 0 H TRP A 40 0.240 -5.246 0.417 1.00 0.00 H new ATOM 0 HA TRP A 40 2.690 -3.874 -0.447 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.401 -2.778 -2.262 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.477 -4.512 -2.506 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.883 -5.885 -1.546 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.348 -5.144 -1.775 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.091 -0.926 -2.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.716 -2.738 -2.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.034 0.541 -2.727 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.312 -0.352 -2.607 1.00 0.00 H new ATOM 563 N CYS A 41 1.191 -1.561 -0.079 1.00 0.00 N ATOM 564 CA CYS A 41 0.761 -0.351 0.614 1.00 0.00 C ATOM 565 C CYS A 41 0.529 0.753 -0.408 1.00 0.00 C ATOM 566 O CYS A 41 1.205 0.796 -1.438 1.00 0.00 O ATOM 567 CB CYS A 41 1.842 0.101 1.601 1.00 0.00 C ATOM 568 SG CYS A 41 3.461 0.352 0.801 1.00 0.00 S ATOM 0 H CYS A 41 1.570 -1.387 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.160 -0.558 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.528 1.030 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.942 -0.644 2.390 1.00 0.00 H new ATOM 573 N ALA A 42 -0.401 1.653 -0.137 1.00 0.00 N ATOM 574 CA ALA A 42 -0.643 2.745 -1.060 1.00 0.00 C ATOM 575 C ALA A 42 0.384 3.828 -0.810 1.00 0.00 C ATOM 576 O ALA A 42 0.797 4.050 0.329 1.00 0.00 O ATOM 577 CB ALA A 42 -2.045 3.306 -0.925 1.00 0.00 C ATOM 0 H ALA A 42 -0.989 1.650 0.697 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.552 2.365 -2.078 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.181 4.121 -1.636 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.772 2.521 -1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.191 3.680 0.088 1.00 0.00 H new ATOM 583 N THR A 43 0.817 4.480 -1.865 1.00 0.00 N ATOM 584 CA THR A 43 1.817 5.517 -1.737 1.00 0.00 C ATOM 585 C THR A 43 1.173 6.897 -1.801 1.00 0.00 C ATOM 586 O THR A 43 1.842 7.920 -1.988 1.00 0.00 O ATOM 587 CB THR A 43 2.879 5.297 -2.806 1.00 0.00 C ATOM 588 OG1 THR A 43 2.323 5.404 -4.107 1.00 0.00 O ATOM 589 CG2 THR A 43 3.501 3.914 -2.693 1.00 0.00 C ATOM 0 H THR A 43 0.494 4.312 -2.818 1.00 0.00 H new ATOM 0 HA THR A 43 2.304 5.466 -0.763 1.00 0.00 H new ATOM 0 HB THR A 43 3.636 6.065 -2.649 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.025 5.260 -4.776 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.255 3.789 -3.470 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.968 3.804 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.727 3.156 -2.813 1.00 0.00 H new ATOM 597 N THR A 44 -0.137 6.903 -1.599 1.00 0.00 N ATOM 598 CA THR A 44 -0.929 8.119 -1.583 1.00 0.00 C ATOM 599 C THR A 44 -1.907 8.060 -0.409 1.00 0.00 C ATOM 600 O THR A 44 -2.292 6.969 0.018 1.00 0.00 O ATOM 601 CB THR A 44 -1.691 8.284 -2.906 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.482 7.139 -3.183 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.788 8.512 -4.101 1.00 0.00 C ATOM 0 H THR A 44 -0.682 6.056 -1.441 1.00 0.00 H new ATOM 0 HA THR A 44 -0.269 8.979 -1.466 1.00 0.00 H new ATOM 0 HB THR A 44 -2.311 9.169 -2.764 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.431 7.384 -3.162 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.395 8.620 -5.000 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.203 9.419 -3.947 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.116 7.662 -4.217 1.00 0.00 H new ATOM 611 N ALA A 45 -2.304 9.219 0.112 1.00 0.00 N ATOM 612 CA ALA A 45 -3.237 9.271 1.239 1.00 0.00 C ATOM 613 C ALA A 45 -4.560 8.598 0.880 1.00 0.00 C ATOM 614 O ALA A 45 -5.149 7.878 1.689 1.00 0.00 O ATOM 615 CB ALA A 45 -3.469 10.710 1.669 1.00 0.00 C ATOM 0 H ALA A 45 -1.997 10.131 -0.225 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.796 8.727 2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.165 10.731 2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.522 11.156 1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.887 11.276 0.836 1.00 0.00 H new ATOM 621 N ASN A 46 -5.007 8.813 -0.346 1.00 0.00 N ATOM 622 CA ASN A 46 -6.235 8.206 -0.826 1.00 0.00 C ATOM 623 C ASN A 46 -5.922 7.391 -2.068 1.00 0.00 C ATOM 624 O ASN A 46 -5.593 7.942 -3.120 1.00 0.00 O ATOM 625 CB ASN A 46 -7.303 9.266 -1.121 1.00 0.00 C ATOM 626 CG ASN A 46 -8.636 8.658 -1.509 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.785 8.106 -2.594 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.605 8.731 -0.608 1.00 0.00 N ATOM 0 H ASN A 46 -4.535 9.406 -1.029 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.640 7.554 -0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.437 9.896 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.955 9.913 -1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.517 8.319 -0.805 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.439 9.200 0.283 1.00 0.00 H new ATOM 635 N TYR A 47 -5.996 6.078 -1.935 1.00 0.00 N ATOM 636 CA TYR A 47 -5.696 5.191 -3.048 1.00 0.00 C ATOM 637 C TYR A 47 -6.834 5.170 -4.057 1.00 0.00 C ATOM 638 O TYR A 47 -6.594 5.040 -5.244 1.00 0.00 O ATOM 639 CB TYR A 47 -5.439 3.767 -2.557 1.00 0.00 C ATOM 640 CG TYR A 47 -4.893 2.849 -3.624 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.742 2.123 -4.444 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.530 2.712 -3.814 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.245 1.286 -5.421 1.00 0.00 C ATOM 644 CE2 TYR A 47 -3.030 1.879 -4.790 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.894 1.168 -5.589 1.00 0.00 C ATOM 646 OH TYR A 47 -3.405 0.339 -6.562 1.00 0.00 O ATOM 0 H TYR A 47 -6.260 5.603 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.798 5.575 -3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.737 3.800 -1.724 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.370 3.350 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.810 2.214 -4.316 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.847 3.267 -3.187 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.921 0.726 -6.051 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.963 1.785 -4.927 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.459 0.540 -6.718 1.00 0.00 H new ATOM 656 N ASP A 48 -8.071 5.272 -3.580 1.00 0.00 N ATOM 657 CA ASP A 48 -9.247 5.240 -4.456 1.00 0.00 C ATOM 658 C ASP A 48 -9.114 6.188 -5.647 1.00 0.00 C ATOM 659 O ASP A 48 -9.567 5.876 -6.749 1.00 0.00 O ATOM 660 CB ASP A 48 -10.512 5.596 -3.674 1.00 0.00 C ATOM 661 CG ASP A 48 -10.942 4.506 -2.719 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.248 4.289 -1.710 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.980 3.866 -2.984 1.00 0.00 O ATOM 0 H ASP A 48 -8.290 5.378 -2.589 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.319 4.222 -4.839 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.340 6.515 -3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.322 5.797 -4.375 1.00 0.00 H new ATOM 668 N ASP A 49 -8.522 7.351 -5.413 1.00 0.00 N ATOM 669 CA ASP A 49 -8.358 8.355 -6.459 1.00 0.00 C ATOM 670 C ASP A 49 -7.090 8.170 -7.300 1.00 0.00 C ATOM 671 O ASP A 49 -7.172 7.985 -8.516 1.00 0.00 O ATOM 672 CB ASP A 49 -8.358 9.758 -5.853 1.00 0.00 C ATOM 673 CG ASP A 49 -9.748 10.261 -5.557 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.545 10.384 -6.505 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.041 10.547 -4.379 1.00 0.00 O ATOM 0 H ASP A 49 -8.146 7.625 -4.505 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.207 8.225 -7.130 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.774 9.752 -4.933 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.865 10.446 -6.539 1.00 0.00 H new ATOM 680 N ASP A 50 -5.925 8.287 -6.667 1.00 0.00 N ATOM 681 CA ASP A 50 -4.642 8.195 -7.381 1.00 0.00 C ATOM 682 C ASP A 50 -4.223 6.770 -7.729 1.00 0.00 C ATOM 683 O ASP A 50 -3.467 6.570 -8.680 1.00 0.00 O ATOM 684 CB ASP A 50 -3.541 8.866 -6.564 1.00 0.00 C ATOM 685 CG ASP A 50 -3.518 10.360 -6.767 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.586 10.998 -6.647 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.434 10.901 -7.049 1.00 0.00 O ATOM 0 H ASP A 50 -5.837 8.445 -5.663 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.790 8.712 -8.329 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.689 8.646 -5.507 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.575 8.447 -6.845 1.00 0.00 H new ATOM 692 N ARG A 51 -4.719 5.794 -6.977 1.00 0.00 N ATOM 693 CA ARG A 51 -4.415 4.382 -7.203 1.00 0.00 C ATOM 694 C ARG A 51 -2.939 4.111 -7.478 1.00 0.00 C ATOM 695 O ARG A 51 -2.583 3.401 -8.420 1.00 0.00 O ATOM 696 CB ARG A 51 -5.308 3.857 -8.311 1.00 0.00 C ATOM 697 CG ARG A 51 -6.751 4.199 -8.023 1.00 0.00 C ATOM 698 CD ARG A 51 -7.705 3.130 -8.471 1.00 0.00 C ATOM 699 NE ARG A 51 -8.057 3.256 -9.877 1.00 0.00 N ATOM 700 CZ ARG A 51 -9.005 2.535 -10.459 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.697 1.658 -9.748 1.00 0.00 N ATOM 702 NH2 ARG A 51 -9.274 2.706 -11.742 1.00 0.00 N ATOM 0 H ARG A 51 -5.346 5.958 -6.190 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.624 3.842 -6.279 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.008 4.289 -9.266 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.193 2.777 -8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.874 4.363 -6.952 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.003 5.136 -8.520 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.258 2.151 -8.297 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.611 3.178 -7.867 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.548 3.934 -10.444 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.500 1.538 -8.754 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.427 1.102 -10.194 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.752 3.393 -12.285 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -10.004 2.151 -12.189 1.00 0.00 H new ATOM 716 N LYS A 52 -2.088 4.639 -6.610 1.00 0.00 N ATOM 717 CA LYS A 52 -0.660 4.421 -6.714 1.00 0.00 C ATOM 718 C LYS A 52 -0.249 3.507 -5.582 1.00 0.00 C ATOM 719 O LYS A 52 -0.496 3.800 -4.413 1.00 0.00 O ATOM 720 CB LYS A 52 0.098 5.750 -6.690 1.00 0.00 C ATOM 721 CG LYS A 52 -0.095 6.557 -7.965 1.00 0.00 C ATOM 722 CD LYS A 52 -0.018 8.057 -7.715 1.00 0.00 C ATOM 723 CE LYS A 52 -0.301 8.848 -8.991 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.454 10.306 -8.732 1.00 0.00 N ATOM 0 H LYS A 52 -2.368 5.224 -5.823 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.411 3.950 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.237 6.340 -5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.161 5.555 -6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.666 6.272 -8.692 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.062 6.313 -8.404 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.736 8.337 -6.944 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.971 8.314 -7.337 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.511 8.691 -9.700 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.210 8.467 -9.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.661 10.797 -9.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.235 10.460 -8.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.428 10.681 -8.327 1.00 0.00 H new ATOM 738 N TRP A 53 0.289 2.357 -5.935 1.00 0.00 N ATOM 739 CA TRP A 53 0.627 1.359 -4.940 1.00 0.00 C ATOM 740 C TRP A 53 2.027 0.788 -5.093 1.00 0.00 C ATOM 741 O TRP A 53 2.724 1.030 -6.078 1.00 0.00 O ATOM 742 CB TRP A 53 -0.384 0.234 -5.051 1.00 0.00 C ATOM 743 CG TRP A 53 -0.298 -0.524 -6.329 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.628 -0.123 -7.592 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.178 -1.835 -6.433 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.374 -1.144 -8.478 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.122 -2.215 -7.780 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.642 -2.715 -5.487 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.531 -3.473 -8.205 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.047 -3.964 -5.895 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.987 -4.339 -7.247 1.00 0.00 C ATOM 0 H TRP A 53 0.501 2.091 -6.897 1.00 0.00 H new ATOM 0 HA TRP A 53 0.603 1.845 -3.965 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.240 -0.456 -4.219 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.387 0.648 -4.951 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -1.027 0.846 -7.855 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.529 -1.110 -9.486 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.688 -2.433 -4.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.491 -3.756 -9.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.417 -4.668 -5.164 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.307 -5.329 -7.537 1.00 0.00 H new ATOM 762 N GLY A 54 2.399 -0.007 -4.099 1.00 0.00 N ATOM 763 CA GLY A 54 3.685 -0.666 -4.077 1.00 0.00 C ATOM 764 C GLY A 54 3.752 -1.678 -2.951 1.00 0.00 C ATOM 765 O GLY A 54 3.157 -1.467 -1.902 1.00 0.00 O ATOM 0 H GLY A 54 1.814 -0.209 -3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.860 -1.164 -5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.476 0.074 -3.954 1.00 0.00 H new ATOM 769 N PHE A 55 4.463 -2.781 -3.163 1.00 0.00 N ATOM 770 CA PHE A 55 4.598 -3.827 -2.160 1.00 0.00 C ATOM 771 C PHE A 55 5.291 -3.309 -0.907 1.00 0.00 C ATOM 772 O PHE A 55 6.014 -2.315 -0.951 1.00 0.00 O ATOM 773 CB PHE A 55 5.407 -4.989 -2.727 1.00 0.00 C ATOM 774 CG PHE A 55 4.686 -5.832 -3.745 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.350 -5.614 -4.036 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.350 -6.855 -4.399 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.694 -6.400 -4.966 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.696 -7.643 -5.329 1.00 0.00 C ATOM 779 CZ PHE A 55 3.365 -7.415 -5.610 1.00 0.00 C ATOM 0 H PHE A 55 4.960 -2.973 -4.033 1.00 0.00 H new ATOM 0 HA PHE A 55 3.595 -4.161 -1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.314 -4.592 -3.183 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.720 -5.630 -1.903 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.815 -4.823 -3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.391 -7.040 -4.181 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.653 -6.217 -5.187 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.227 -8.436 -5.835 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.851 -8.031 -6.333 1.00 0.00 H new ATOM 789 N CYS A 56 5.084 -4.005 0.201 1.00 0.00 N ATOM 790 CA CYS A 56 5.706 -3.630 1.462 1.00 0.00 C ATOM 791 C CYS A 56 7.076 -4.286 1.592 1.00 0.00 C ATOM 792 O CYS A 56 7.322 -5.350 1.021 1.00 0.00 O ATOM 793 CB CYS A 56 4.800 -3.999 2.644 1.00 0.00 C ATOM 794 SG CYS A 56 3.484 -2.778 2.945 1.00 0.00 S ATOM 0 H CYS A 56 4.490 -4.833 0.252 1.00 0.00 H new ATOM 0 HA CYS A 56 5.845 -2.549 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.348 -4.973 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.408 -4.098 3.543 1.00 0.00 H new