USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 324 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 6 SER OG : rot 30:sc= 0.103 USER MOD Single : A 7 HIS : no HD1:sc= 0.18 K(o=0.18,f=-2.6!) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= 0.967 (180deg=0.811) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.604 K(o=0.6,f=-3!) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0321) USER MOD Single : A 22 CYS SG : rot -10:sc= -1.61 USER MOD Single : A 24 THR OG1 : rot -39:sc= 0.677 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.155! USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00177 USER MOD Single : A 34 CYS SG : rot 160:sc= -0.209 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0137 USER MOD Single : A 39 SER OG : rot 62:sc= 1.24 USER MOD Single : A 42 SER OG : rot 180:sc= 0.111 USER MOD Single : A 44 ASN : amide:sc= 0.864 K(o=0.86,f=-6.5!) USER MOD Single : A 47 CYS SG : rot -150:sc= 1.04 USER MOD Single : A 50 TYR OH : rot 26:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 2.391 2.938 10.552 1.00 2.21 N ATOM 88 CA SER A 6 0.938 2.911 10.355 1.00 2.11 C ATOM 89 C SER A 6 0.548 3.779 9.152 1.00 1.76 C ATOM 90 O SER A 6 1.186 4.798 8.890 1.00 1.87 O ATOM 91 CB SER A 6 0.227 3.368 11.629 1.00 2.65 C ATOM 92 OG SER A 6 0.604 2.532 12.713 1.00 3.58 O ATOM 0 HA SER A 6 0.624 1.889 10.143 1.00 2.11 H new ATOM 0 HB2 SER A 6 0.485 4.404 11.849 1.00 2.65 H new ATOM 0 HB3 SER A 6 -0.853 3.331 11.487 1.00 2.65 H new ATOM 0 HG SER A 6 1.516 2.203 12.571 1.00 3.58 H new ATOM 98 N HIS A 7 -0.503 3.395 8.424 1.00 1.60 N ATOM 99 CA HIS A 7 -0.923 3.933 7.113 1.00 1.34 C ATOM 100 C HIS A 7 -0.785 5.452 6.901 1.00 1.37 C ATOM 101 O HIS A 7 -0.307 5.909 5.863 1.00 1.42 O ATOM 102 CB HIS A 7 -2.379 3.485 6.876 1.00 1.59 C ATOM 103 CG HIS A 7 -3.437 3.999 7.833 1.00 2.03 C ATOM 104 ND1 HIS A 7 -3.238 4.475 9.136 1.00 2.47 N ATOM 105 CD2 HIS A 7 -4.773 4.032 7.563 1.00 2.59 C ATOM 106 CE1 HIS A 7 -4.454 4.821 9.595 1.00 2.81 C ATOM 107 NE2 HIS A 7 -5.393 4.553 8.676 1.00 2.96 N ATOM 0 H HIS A 7 -1.126 2.655 8.747 1.00 1.60 H new ATOM 0 HA HIS A 7 -0.223 3.526 6.383 1.00 1.34 H new ATOM 0 HB2 HIS A 7 -2.663 3.786 5.868 1.00 1.59 H new ATOM 0 HB3 HIS A 7 -2.404 2.396 6.902 1.00 1.59 H new ATOM 0 HD2 HIS A 7 -5.253 3.711 6.650 1.00 2.59 H new ATOM 0 HE1 HIS A 7 -4.647 5.253 10.566 1.00 2.81 H new ATOM 0 HE2 HIS A 7 -6.395 4.709 8.783 1.00 2.96 H new ATOM 115 N LYS A 8 -1.174 6.226 7.909 1.00 1.72 N ATOM 116 CA LYS A 8 -1.186 7.702 7.926 1.00 2.00 C ATOM 117 C LYS A 8 0.154 8.365 8.280 1.00 2.12 C ATOM 118 O LYS A 8 0.362 9.518 7.909 1.00 2.36 O ATOM 119 CB LYS A 8 -2.378 8.214 8.761 1.00 2.59 C ATOM 120 CG LYS A 8 -2.109 8.527 10.243 1.00 3.15 C ATOM 121 CD LYS A 8 -1.636 7.343 11.093 1.00 4.50 C ATOM 122 CE LYS A 8 -1.445 7.833 12.532 1.00 5.69 C ATOM 123 NZ LYS A 8 -0.775 6.806 13.354 1.00 7.47 N ATOM 0 H LYS A 8 -1.509 5.829 8.787 1.00 1.72 H new ATOM 0 HA LYS A 8 -1.332 8.023 6.895 1.00 2.00 H new ATOM 0 HB2 LYS A 8 -2.760 9.119 8.288 1.00 2.59 H new ATOM 0 HB3 LYS A 8 -3.172 7.469 8.711 1.00 2.59 H new ATOM 0 HG2 LYS A 8 -1.358 9.315 10.299 1.00 3.15 H new ATOM 0 HG3 LYS A 8 -3.023 8.926 10.684 1.00 3.15 H new ATOM 0 HD2 LYS A 8 -2.367 6.535 11.060 1.00 4.50 H new ATOM 0 HD3 LYS A 8 -0.701 6.943 10.701 1.00 4.50 H new ATOM 0 HE2 LYS A 8 -0.853 8.748 12.533 1.00 5.69 H new ATOM 0 HE3 LYS A 8 -2.413 8.079 12.968 1.00 5.69 H new ATOM 0 HZ1 LYS A 8 -0.867 7.052 14.360 1.00 7.47 H new ATOM 0 HZ2 LYS A 8 -1.218 5.881 13.182 1.00 7.47 H new ATOM 0 HZ3 LYS A 8 0.232 6.760 13.099 1.00 7.47 H new ATOM 137 N ASP A 9 1.072 7.655 8.941 1.00 2.16 N ATOM 138 CA ASP A 9 2.496 8.025 9.075 1.00 2.36 C ATOM 139 C ASP A 9 3.281 7.593 7.827 1.00 2.03 C ATOM 140 O ASP A 9 4.180 8.289 7.349 1.00 2.21 O ATOM 141 CB ASP A 9 3.122 7.312 10.282 1.00 2.75 C ATOM 142 CG ASP A 9 2.641 7.815 11.638 1.00 3.49 C ATOM 143 OD1 ASP A 9 1.886 7.079 12.318 1.00 4.34 O ATOM 144 OD2 ASP A 9 3.154 8.862 12.099 1.00 3.97 O ATOM 0 H ASP A 9 0.845 6.780 9.414 1.00 2.16 H new ATOM 0 HA ASP A 9 2.545 9.106 9.202 1.00 2.36 H new ATOM 0 HB2 ASP A 9 2.908 6.246 10.208 1.00 2.75 H new ATOM 0 HB3 ASP A 9 4.205 7.424 10.231 1.00 2.75 H new ATOM 149 N ALA A 10 2.897 6.443 7.267 1.00 1.66 N ATOM 150 CA ALA A 10 3.375 5.919 5.998 1.00 1.45 C ATOM 151 C ALA A 10 2.860 6.705 4.783 1.00 1.28 C ATOM 152 O ALA A 10 3.246 6.381 3.668 1.00 1.35 O ATOM 153 CB ALA A 10 2.948 4.452 5.903 1.00 1.49 C ATOM 0 H ALA A 10 2.214 5.829 7.711 1.00 1.66 H new ATOM 0 HA ALA A 10 4.460 6.018 5.975 1.00 1.45 H new ATOM 0 HB1 ALA A 10 3.294 4.033 4.958 1.00 1.49 H new ATOM 0 HB2 ALA A 10 3.384 3.892 6.730 1.00 1.49 H new ATOM 0 HB3 ALA A 10 1.861 4.385 5.953 1.00 1.49 H new ATOM 159 N GLY A 11 1.986 7.702 4.958 1.00 1.43 N ATOM 160 CA GLY A 11 1.491 8.567 3.887 1.00 1.84 C ATOM 161 C GLY A 11 0.810 7.831 2.729 1.00 1.47 C ATOM 162 O GLY A 11 1.162 8.041 1.566 1.00 1.48 O ATOM 0 H GLY A 11 1.595 7.934 5.871 1.00 1.43 H new ATOM 0 HA2 GLY A 11 0.784 9.279 4.312 1.00 1.84 H new ATOM 0 HA3 GLY A 11 2.326 9.145 3.491 1.00 1.84 H new ATOM 166 N TYR A 12 -0.136 6.942 3.040 1.00 1.39 N ATOM 167 CA TYR A 12 -1.002 6.290 2.049 1.00 1.21 C ATOM 168 C TYR A 12 -1.940 7.289 1.330 1.00 1.22 C ATOM 169 O TYR A 12 -2.274 8.348 1.877 1.00 1.52 O ATOM 170 CB TYR A 12 -1.700 5.076 2.693 1.00 1.32 C ATOM 171 CG TYR A 12 -3.034 5.313 3.377 1.00 1.85 C ATOM 172 CD1 TYR A 12 -3.188 6.349 4.320 1.00 3.25 C ATOM 173 CD2 TYR A 12 -4.121 4.465 3.084 1.00 2.45 C ATOM 174 CE1 TYR A 12 -4.425 6.553 4.954 1.00 3.77 C ATOM 175 CE2 TYR A 12 -5.367 4.673 3.713 1.00 2.96 C ATOM 176 CZ TYR A 12 -5.523 5.723 4.646 1.00 3.13 C ATOM 177 OH TYR A 12 -6.726 5.941 5.242 1.00 3.81 O ATOM 0 H TYR A 12 -0.326 6.650 3.998 1.00 1.39 H new ATOM 0 HA TYR A 12 -0.393 5.898 1.234 1.00 1.21 H new ATOM 0 HB2 TYR A 12 -1.849 4.324 1.918 1.00 1.32 H new ATOM 0 HB3 TYR A 12 -1.018 4.647 3.427 1.00 1.32 H new ATOM 0 HD1 TYR A 12 -2.351 6.989 4.556 1.00 3.25 H new ATOM 0 HD2 TYR A 12 -4.000 3.656 2.378 1.00 2.45 H new ATOM 0 HE1 TYR A 12 -4.535 7.347 5.678 1.00 3.77 H new ATOM 0 HE2 TYR A 12 -6.202 4.029 3.481 1.00 2.96 H new ATOM 0 HH TYR A 12 -7.375 5.282 4.919 1.00 3.81 H new ATOM 187 N GLN A 13 -2.313 6.990 0.082 1.00 1.05 N ATOM 188 CA GLN A 13 -2.965 7.912 -0.868 1.00 1.30 C ATOM 189 C GLN A 13 -4.274 7.326 -1.438 1.00 1.19 C ATOM 190 O GLN A 13 -4.742 6.265 -1.021 1.00 1.75 O ATOM 191 CB GLN A 13 -1.976 8.226 -2.018 1.00 1.85 C ATOM 192 CG GLN A 13 -0.701 8.983 -1.611 1.00 1.90 C ATOM 193 CD GLN A 13 -0.855 10.499 -1.461 1.00 2.23 C ATOM 194 OE1 GLN A 13 -1.900 11.115 -1.677 1.00 2.24 O ATOM 195 NE2 GLN A 13 0.215 11.166 -1.099 1.00 3.48 N ATOM 0 H GLN A 13 -2.165 6.062 -0.315 1.00 1.05 H new ATOM 0 HA GLN A 13 -3.229 8.825 -0.335 1.00 1.30 H new ATOM 0 HB2 GLN A 13 -1.685 7.287 -2.489 1.00 1.85 H new ATOM 0 HB3 GLN A 13 -2.499 8.812 -2.773 1.00 1.85 H new ATOM 0 HG2 GLN A 13 -0.344 8.576 -0.665 1.00 1.90 H new ATOM 0 HG3 GLN A 13 0.071 8.785 -2.355 1.00 1.90 H new ATOM 0 HE21 GLN A 13 1.088 10.670 -0.917 1.00 3.48 H new ATOM 0 HE22 GLN A 13 0.174 12.180 -1.000 1.00 3.48 H new ATOM 204 N GLU A 14 -4.864 8.026 -2.409 1.00 1.49 N ATOM 205 CA GLU A 14 -5.898 7.509 -3.316 1.00 1.60 C ATOM 206 C GLU A 14 -5.478 7.588 -4.798 1.00 1.73 C ATOM 207 O GLU A 14 -5.949 6.796 -5.614 1.00 1.87 O ATOM 208 CB GLU A 14 -7.201 8.282 -3.076 1.00 1.96 C ATOM 209 CG GLU A 14 -7.858 7.884 -1.748 1.00 2.27 C ATOM 210 CD GLU A 14 -9.137 8.670 -1.445 1.00 2.89 C ATOM 211 OE1 GLU A 14 -9.607 8.594 -0.285 1.00 3.82 O ATOM 212 OE2 GLU A 14 -9.724 9.319 -2.346 1.00 3.14 O ATOM 0 H GLU A 14 -4.629 9.001 -2.594 1.00 1.49 H new ATOM 0 HA GLU A 14 -6.046 6.451 -3.098 1.00 1.60 H new ATOM 0 HB2 GLU A 14 -6.995 9.352 -3.074 1.00 1.96 H new ATOM 0 HB3 GLU A 14 -7.893 8.092 -3.896 1.00 1.96 H new ATOM 0 HG2 GLU A 14 -8.091 6.819 -1.771 1.00 2.27 H new ATOM 0 HG3 GLU A 14 -7.145 8.037 -0.938 1.00 2.27 H new ATOM 219 N SER A 15 -4.554 8.493 -5.151 1.00 2.00 N ATOM 220 CA SER A 15 -3.873 8.517 -6.457 1.00 2.18 C ATOM 221 C SER A 15 -2.499 7.826 -6.364 1.00 1.90 C ATOM 222 O SER A 15 -1.615 8.364 -5.686 1.00 2.01 O ATOM 223 CB SER A 15 -3.699 9.953 -6.952 1.00 2.62 C ATOM 224 OG SER A 15 -4.966 10.520 -7.226 1.00 3.01 O ATOM 0 H SER A 15 -4.253 9.242 -4.528 1.00 2.00 H new ATOM 0 HA SER A 15 -4.494 7.974 -7.170 1.00 2.18 H new ATOM 0 HB2 SER A 15 -3.179 10.547 -6.200 1.00 2.62 H new ATOM 0 HB3 SER A 15 -3.082 9.966 -7.851 1.00 2.62 H new ATOM 0 HG SER A 15 -4.851 11.441 -7.541 1.00 3.01 H new ATOM 230 N PRO A 16 -2.293 6.658 -7.008 1.00 1.64 N ATOM 231 CA PRO A 16 -1.080 5.853 -6.852 1.00 1.46 C ATOM 232 C PRO A 16 -0.007 6.110 -7.925 1.00 1.42 C ATOM 233 O PRO A 16 -0.282 6.679 -8.991 1.00 1.68 O ATOM 234 CB PRO A 16 -1.582 4.408 -6.919 1.00 1.68 C ATOM 235 CG PRO A 16 -2.678 4.499 -7.978 1.00 1.50 C ATOM 236 CD PRO A 16 -3.309 5.863 -7.695 1.00 1.59 C ATOM 0 HA PRO A 16 -0.575 6.103 -5.919 1.00 1.46 H new ATOM 0 HB2 PRO A 16 -0.792 3.715 -7.209 1.00 1.68 H new ATOM 0 HB3 PRO A 16 -1.970 4.066 -5.959 1.00 1.68 H new ATOM 0 HG2 PRO A 16 -2.271 4.443 -8.988 1.00 1.50 H new ATOM 0 HG3 PRO A 16 -3.402 3.690 -7.881 1.00 1.50 H new ATOM 0 HD2 PRO A 16 -3.618 6.347 -8.622 1.00 1.59 H new ATOM 0 HD3 PRO A 16 -4.201 5.757 -7.078 1.00 1.59 H new ATOM 244 N ASN A 17 1.206 5.606 -7.670 1.00 1.51 N ATOM 245 CA ASN A 17 2.214 5.348 -8.702 1.00 2.26 C ATOM 246 C ASN A 17 1.670 4.360 -9.752 1.00 2.69 C ATOM 247 O ASN A 17 0.998 3.389 -9.402 1.00 3.45 O ATOM 248 CB ASN A 17 3.486 4.788 -8.033 1.00 2.88 C ATOM 249 CG ASN A 17 4.542 4.404 -9.055 1.00 4.18 C ATOM 250 OD1 ASN A 17 4.736 3.242 -9.389 1.00 5.23 O ATOM 251 ND2 ASN A 17 5.202 5.374 -9.640 1.00 4.70 N ATOM 0 H ASN A 17 1.518 5.363 -6.730 1.00 1.51 H new ATOM 0 HA ASN A 17 2.457 6.279 -9.215 1.00 2.26 H new ATOM 0 HB2 ASN A 17 3.895 5.533 -7.351 1.00 2.88 H new ATOM 0 HB3 ASN A 17 3.227 3.915 -7.434 1.00 2.88 H new ATOM 0 HD21 ASN A 17 5.878 5.161 -10.374 1.00 4.70 H new ATOM 0 HD22 ASN A 17 5.040 6.342 -9.361 1.00 4.70 H new ATOM 258 N GLY A 18 1.972 4.587 -11.033 1.00 2.78 N ATOM 259 CA GLY A 18 1.454 3.758 -12.120 1.00 3.37 C ATOM 260 C GLY A 18 1.988 2.321 -12.123 1.00 3.22 C ATOM 261 O GLY A 18 1.203 1.367 -12.128 1.00 3.93 O ATOM 0 H GLY A 18 2.579 5.346 -11.343 1.00 2.78 H new ATOM 0 HA2 GLY A 18 0.366 3.729 -12.054 1.00 3.37 H new ATOM 0 HA3 GLY A 18 1.703 4.228 -13.071 1.00 3.37 H new ATOM 265 N ALA A 19 3.314 2.156 -12.094 1.00 2.58 N ATOM 266 CA ALA A 19 3.967 0.875 -12.375 1.00 2.54 C ATOM 267 C ALA A 19 3.998 -0.100 -11.184 1.00 2.48 C ATOM 268 O ALA A 19 3.879 -1.309 -11.398 1.00 2.84 O ATOM 269 CB ALA A 19 5.372 1.163 -12.916 1.00 2.50 C ATOM 0 H ALA A 19 3.966 2.909 -11.874 1.00 2.58 H new ATOM 0 HA ALA A 19 3.369 0.352 -13.121 1.00 2.54 H new ATOM 0 HB1 ALA A 19 5.878 0.222 -13.133 1.00 2.50 H new ATOM 0 HB2 ALA A 19 5.296 1.753 -13.829 1.00 2.50 H new ATOM 0 HB3 ALA A 19 5.942 1.719 -12.171 1.00 2.50 H new ATOM 275 N LYS A 20 4.139 0.391 -9.941 1.00 2.26 N ATOM 276 CA LYS A 20 4.088 -0.436 -8.719 1.00 2.27 C ATOM 277 C LYS A 20 3.266 0.202 -7.599 1.00 1.70 C ATOM 278 O LYS A 20 3.828 0.787 -6.677 1.00 2.51 O ATOM 279 CB LYS A 20 5.504 -0.830 -8.244 1.00 3.11 C ATOM 280 CG LYS A 20 6.135 -1.874 -9.167 1.00 4.23 C ATOM 281 CD LYS A 20 7.502 -2.372 -8.679 1.00 4.76 C ATOM 282 CE LYS A 20 8.233 -3.175 -9.766 1.00 5.63 C ATOM 283 NZ LYS A 20 7.434 -4.315 -10.276 1.00 7.21 N ATOM 0 H LYS A 20 4.293 1.382 -9.753 1.00 2.26 H new ATOM 0 HA LYS A 20 3.563 -1.353 -8.989 1.00 2.27 H new ATOM 0 HB2 LYS A 20 6.137 0.057 -8.209 1.00 3.11 H new ATOM 0 HB3 LYS A 20 5.452 -1.224 -7.229 1.00 3.11 H new ATOM 0 HG2 LYS A 20 5.458 -2.724 -9.258 1.00 4.23 H new ATOM 0 HG3 LYS A 20 6.247 -1.447 -10.164 1.00 4.23 H new ATOM 0 HD2 LYS A 20 8.114 -1.521 -8.381 1.00 4.76 H new ATOM 0 HD3 LYS A 20 7.368 -2.994 -7.794 1.00 4.76 H new ATOM 0 HE2 LYS A 20 8.482 -2.512 -10.595 1.00 5.63 H new ATOM 0 HE3 LYS A 20 9.174 -3.549 -9.363 1.00 5.63 H new ATOM 0 HZ1 LYS A 20 8.028 -4.908 -10.891 1.00 7.21 H new ATOM 0 HZ2 LYS A 20 7.089 -4.883 -9.476 1.00 7.21 H new ATOM 0 HZ3 LYS A 20 6.624 -3.955 -10.820 1.00 7.21 H new ATOM 297 N ARG A 21 1.943 0.036 -7.640 1.00 1.15 N ATOM 298 CA ARG A 21 1.033 0.302 -6.507 1.00 0.73 C ATOM 299 C ARG A 21 0.889 -0.925 -5.594 1.00 0.75 C ATOM 300 O ARG A 21 1.498 -1.967 -5.842 1.00 1.16 O ATOM 301 CB ARG A 21 -0.313 0.795 -7.060 1.00 1.04 C ATOM 302 CG ARG A 21 -1.209 -0.347 -7.572 1.00 1.43 C ATOM 303 CD ARG A 21 -2.313 0.178 -8.494 1.00 2.02 C ATOM 304 NE ARG A 21 -1.736 0.668 -9.757 1.00 2.92 N ATOM 305 CZ ARG A 21 -2.288 1.489 -10.627 1.00 4.27 C ATOM 306 NH1 ARG A 21 -3.479 1.981 -10.455 1.00 5.03 N ATOM 307 NH2 ARG A 21 -1.635 1.840 -11.697 1.00 5.30 N ATOM 0 H ARG A 21 1.457 -0.293 -8.474 1.00 1.15 H new ATOM 0 HA ARG A 21 1.453 1.084 -5.874 1.00 0.73 H new ATOM 0 HB2 ARG A 21 -0.842 1.342 -6.279 1.00 1.04 H new ATOM 0 HB3 ARG A 21 -0.130 1.498 -7.873 1.00 1.04 H new ATOM 0 HG2 ARG A 21 -0.601 -1.076 -8.108 1.00 1.43 H new ATOM 0 HG3 ARG A 21 -1.657 -0.867 -6.725 1.00 1.43 H new ATOM 0 HD2 ARG A 21 -3.032 -0.615 -8.699 1.00 2.02 H new ATOM 0 HD3 ARG A 21 -2.857 0.982 -7.999 1.00 2.02 H new ATOM 0 HE ARG A 21 -0.800 0.333 -9.985 1.00 2.92 H new ATOM 0 HH11 ARG A 21 -4.018 1.734 -9.625 1.00 5.03 H new ATOM 0 HH12 ARG A 21 -3.875 2.614 -11.150 1.00 5.03 H new ATOM 0 HH21 ARG A 21 -0.695 1.479 -11.862 1.00 5.30 H new ATOM 0 HH22 ARG A 21 -2.063 2.476 -12.370 1.00 5.30 H new ATOM 321 N CYS A 22 0.067 -0.825 -4.551 1.00 0.54 N ATOM 322 CA CYS A 22 -0.371 -1.947 -3.722 1.00 0.67 C ATOM 323 C CYS A 22 -0.843 -3.168 -4.560 1.00 1.15 C ATOM 324 O CYS A 22 -1.308 -3.026 -5.689 1.00 1.39 O ATOM 325 CB CYS A 22 -1.450 -1.374 -2.801 1.00 0.71 C ATOM 326 SG CYS A 22 -0.952 0.168 -1.981 1.00 0.75 S ATOM 0 H CYS A 22 -0.325 0.067 -4.250 1.00 0.54 H new ATOM 0 HA CYS A 22 0.451 -2.360 -3.138 1.00 0.67 H new ATOM 0 HB2 CYS A 22 -2.354 -1.193 -3.382 1.00 0.71 H new ATOM 0 HB3 CYS A 22 -1.702 -2.115 -2.043 1.00 0.71 H new ATOM 0 HG CYS A 22 0.317 0.373 -2.177 1.00 0.75 H new ATOM 331 N GLY A 23 -0.655 -4.393 -4.067 1.00 1.79 N ATOM 332 CA GLY A 23 -0.820 -5.624 -4.870 1.00 2.24 C ATOM 333 C GLY A 23 0.404 -6.006 -5.720 1.00 2.37 C ATOM 334 O GLY A 23 0.688 -7.190 -5.904 1.00 2.88 O ATOM 0 H GLY A 23 -0.384 -4.569 -3.100 1.00 1.79 H new ATOM 0 HA2 GLY A 23 -1.052 -6.451 -4.199 1.00 2.24 H new ATOM 0 HA3 GLY A 23 -1.679 -5.499 -5.530 1.00 2.24 H new ATOM 338 N THR A 24 1.197 -5.023 -6.159 1.00 2.05 N ATOM 339 CA THR A 24 2.494 -5.226 -6.836 1.00 2.31 C ATOM 340 C THR A 24 3.605 -4.328 -6.257 1.00 2.16 C ATOM 341 O THR A 24 4.587 -4.012 -6.935 1.00 2.48 O ATOM 342 CB THR A 24 2.326 -5.113 -8.362 1.00 2.63 C ATOM 343 OG1 THR A 24 3.524 -5.449 -9.024 1.00 3.10 O ATOM 344 CG2 THR A 24 1.883 -3.730 -8.828 1.00 2.47 C ATOM 0 H THR A 24 0.954 -4.038 -6.054 1.00 2.05 H new ATOM 0 HA THR A 24 2.835 -6.241 -6.635 1.00 2.31 H new ATOM 0 HB THR A 24 1.534 -5.817 -8.618 1.00 2.63 H new ATOM 0 HG1 THR A 24 4.286 -5.085 -8.527 1.00 3.10 H new ATOM 0 HG21 THR A 24 1.786 -3.726 -9.914 1.00 2.47 H new ATOM 0 HG22 THR A 24 0.922 -3.485 -8.376 1.00 2.47 H new ATOM 0 HG23 THR A 24 2.625 -2.990 -8.527 1.00 2.47 H new ATOM 352 N CYS A 25 3.448 -3.919 -4.992 1.00 1.92 N ATOM 353 CA CYS A 25 4.329 -2.998 -4.265 1.00 1.75 C ATOM 354 C CYS A 25 5.760 -3.540 -4.112 1.00 1.69 C ATOM 355 O CYS A 25 6.041 -4.714 -4.380 1.00 2.83 O ATOM 356 CB CYS A 25 3.659 -2.647 -2.918 1.00 1.54 C ATOM 357 SG CYS A 25 4.709 -2.078 -1.555 1.00 0.89 S ATOM 0 H CYS A 25 2.665 -4.237 -4.420 1.00 1.92 H new ATOM 0 HA CYS A 25 4.455 -2.083 -4.844 1.00 1.75 H new ATOM 0 HB2 CYS A 25 2.915 -1.874 -3.109 1.00 1.54 H new ATOM 0 HB3 CYS A 25 3.120 -3.530 -2.575 1.00 1.54 H new ATOM 0 HG CYS A 25 3.972 -1.831 -0.513 1.00 0.89 H new ATOM 362 N ARG A 26 6.662 -2.678 -3.632 1.00 1.47 N ATOM 363 CA ARG A 26 8.037 -3.042 -3.256 1.00 1.95 C ATOM 364 C ARG A 26 8.087 -4.172 -2.217 1.00 1.89 C ATOM 365 O ARG A 26 9.086 -4.891 -2.201 1.00 2.56 O ATOM 366 CB ARG A 26 8.775 -1.799 -2.734 1.00 2.56 C ATOM 367 CG ARG A 26 9.196 -0.824 -3.840 1.00 4.17 C ATOM 368 CD ARG A 26 9.947 0.364 -3.220 1.00 5.35 C ATOM 369 NE ARG A 26 10.616 1.198 -4.232 1.00 6.81 N ATOM 370 CZ ARG A 26 11.757 0.947 -4.845 1.00 7.29 C ATOM 371 NH1 ARG A 26 12.484 -0.111 -4.603 1.00 6.60 N ATOM 372 NH2 ARG A 26 12.186 1.791 -5.728 1.00 8.87 N ATOM 0 H ARG A 26 6.456 -1.689 -3.490 1.00 1.47 H new ATOM 0 HA ARG A 26 8.533 -3.419 -4.150 1.00 1.95 H new ATOM 0 HB2 ARG A 26 8.132 -1.276 -2.026 1.00 2.56 H new ATOM 0 HB3 ARG A 26 9.661 -2.117 -2.185 1.00 2.56 H new ATOM 0 HG2 ARG A 26 9.833 -1.332 -4.564 1.00 4.17 H new ATOM 0 HG3 ARG A 26 8.318 -0.470 -4.381 1.00 4.17 H new ATOM 0 HD2 ARG A 26 9.246 0.977 -2.654 1.00 5.35 H new ATOM 0 HD3 ARG A 26 10.688 -0.008 -2.513 1.00 5.35 H new ATOM 0 HE ARG A 26 10.145 2.066 -4.488 1.00 6.81 H new ATOM 0 HH11 ARG A 26 12.177 -0.793 -3.910 1.00 6.60 H new ATOM 0 HH12 ARG A 26 13.359 -0.255 -5.107 1.00 6.60 H new ATOM 0 HH21 ARG A 26 11.644 2.630 -5.937 1.00 8.87 H new ATOM 0 HH22 ARG A 26 13.066 1.617 -6.214 1.00 8.87 H new ATOM 386 N GLN A 27 7.018 -4.390 -1.437 1.00 1.49 N ATOM 387 CA GLN A 27 6.890 -5.587 -0.594 1.00 2.00 C ATOM 388 C GLN A 27 5.472 -6.172 -0.464 1.00 1.86 C ATOM 389 O GLN A 27 5.343 -7.394 -0.545 1.00 2.92 O ATOM 390 CB GLN A 27 7.521 -5.289 0.775 1.00 2.58 C ATOM 391 CG GLN A 27 7.466 -6.439 1.786 1.00 3.00 C ATOM 392 CD GLN A 27 8.255 -7.694 1.414 1.00 3.60 C ATOM 393 OE1 GLN A 27 9.003 -7.771 0.448 1.00 4.40 O ATOM 394 NE2 GLN A 27 8.114 -8.748 2.180 1.00 4.20 N ATOM 0 H GLN A 27 6.227 -3.750 -1.373 1.00 1.49 H new ATOM 0 HA GLN A 27 7.428 -6.386 -1.105 1.00 2.00 H new ATOM 0 HB2 GLN A 27 8.564 -5.010 0.623 1.00 2.58 H new ATOM 0 HB3 GLN A 27 7.019 -4.423 1.207 1.00 2.58 H new ATOM 0 HG2 GLN A 27 7.834 -6.073 2.744 1.00 3.00 H new ATOM 0 HG3 GLN A 27 6.423 -6.719 1.932 1.00 3.00 H new ATOM 0 HE21 GLN A 27 7.497 -8.710 2.991 1.00 4.20 H new ATOM 0 HE22 GLN A 27 8.622 -9.606 1.965 1.00 4.20 H new ATOM 403 N PHE A 28 4.419 -5.360 -0.272 1.00 1.25 N ATOM 404 CA PHE A 28 3.035 -5.838 -0.032 1.00 1.16 C ATOM 405 C PHE A 28 2.907 -6.869 1.133 1.00 1.51 C ATOM 406 O PHE A 28 3.851 -7.096 1.901 1.00 2.35 O ATOM 407 CB PHE A 28 2.474 -6.347 -1.386 1.00 1.26 C ATOM 408 CG PHE A 28 0.975 -6.590 -1.500 1.00 1.07 C ATOM 409 CD1 PHE A 28 0.047 -5.641 -1.027 1.00 1.79 C ATOM 410 CD2 PHE A 28 0.502 -7.761 -2.125 1.00 2.08 C ATOM 411 CE1 PHE A 28 -1.333 -5.869 -1.168 1.00 1.76 C ATOM 412 CE2 PHE A 28 -0.879 -8.005 -2.234 1.00 2.31 C ATOM 413 CZ PHE A 28 -1.798 -7.056 -1.755 1.00 1.42 C ATOM 0 H PHE A 28 4.499 -4.343 -0.278 1.00 1.25 H new ATOM 0 HA PHE A 28 2.426 -5.008 0.327 1.00 1.16 H new ATOM 0 HB2 PHE A 28 2.753 -5.626 -2.154 1.00 1.26 H new ATOM 0 HB3 PHE A 28 2.982 -7.281 -1.626 1.00 1.26 H new ATOM 0 HD1 PHE A 28 0.397 -4.735 -0.554 1.00 1.79 H new ATOM 0 HD2 PHE A 28 1.206 -8.477 -2.524 1.00 2.08 H new ATOM 0 HE1 PHE A 28 -2.038 -5.128 -0.823 1.00 1.76 H new ATOM 0 HE2 PHE A 28 -1.232 -8.920 -2.685 1.00 2.31 H new ATOM 0 HZ PHE A 28 -2.859 -7.240 -1.838 1.00 1.42 H new ATOM 423 N ARG A 29 1.726 -7.484 1.309 1.00 1.23 N ATOM 424 CA ARG A 29 1.501 -8.662 2.176 1.00 1.41 C ATOM 425 C ARG A 29 0.381 -9.547 1.582 1.00 1.45 C ATOM 426 O ARG A 29 -0.729 -9.596 2.117 1.00 1.54 O ATOM 427 CB ARG A 29 1.256 -8.194 3.627 1.00 1.38 C ATOM 428 CG ARG A 29 1.644 -9.192 4.728 1.00 1.90 C ATOM 429 CD ARG A 29 0.575 -10.249 5.024 1.00 1.88 C ATOM 430 NE ARG A 29 1.095 -11.299 5.921 1.00 2.49 N ATOM 431 CZ ARG A 29 1.289 -11.222 7.225 1.00 3.61 C ATOM 432 NH1 ARG A 29 0.989 -10.176 7.937 1.00 4.79 N ATOM 433 NH2 ARG A 29 1.816 -12.232 7.841 1.00 4.22 N ATOM 0 H ARG A 29 0.876 -7.170 0.841 1.00 1.23 H new ATOM 0 HA ARG A 29 2.385 -9.299 2.213 1.00 1.41 H new ATOM 0 HB2 ARG A 29 1.811 -7.270 3.789 1.00 1.38 H new ATOM 0 HB3 ARG A 29 0.198 -7.954 3.737 1.00 1.38 H new ATOM 0 HG2 ARG A 29 2.566 -9.696 4.438 1.00 1.90 H new ATOM 0 HG3 ARG A 29 1.857 -8.641 5.644 1.00 1.90 H new ATOM 0 HD2 ARG A 29 -0.293 -9.774 5.481 1.00 1.88 H new ATOM 0 HD3 ARG A 29 0.237 -10.699 4.091 1.00 1.88 H new ATOM 0 HE ARG A 29 1.332 -12.189 5.482 1.00 2.49 H new ATOM 0 HH11 ARG A 29 0.580 -9.355 7.490 1.00 4.79 H new ATOM 0 HH12 ARG A 29 1.163 -10.176 8.942 1.00 4.79 H new ATOM 0 HH21 ARG A 29 2.074 -13.070 7.319 1.00 4.22 H new ATOM 0 HH22 ARG A 29 1.973 -12.190 8.848 1.00 4.22 H new ATOM 447 N PRO A 30 0.629 -10.223 0.440 1.00 1.60 N ATOM 448 CA PRO A 30 -0.392 -10.997 -0.272 1.00 1.70 C ATOM 449 C PRO A 30 -1.007 -12.107 0.606 1.00 1.93 C ATOM 450 O PRO A 30 -0.336 -12.572 1.542 1.00 2.11 O ATOM 451 CB PRO A 30 0.305 -11.550 -1.522 1.00 2.00 C ATOM 452 CG PRO A 30 1.782 -11.575 -1.141 1.00 2.14 C ATOM 453 CD PRO A 30 1.928 -10.384 -0.201 1.00 1.86 C ATOM 0 HA PRO A 30 -1.243 -10.373 -0.544 1.00 1.70 H new ATOM 0 HB2 PRO A 30 -0.059 -12.546 -1.774 1.00 2.00 H new ATOM 0 HB3 PRO A 30 0.128 -10.916 -2.391 1.00 2.00 H new ATOM 0 HG2 PRO A 30 2.054 -12.509 -0.650 1.00 2.14 H new ATOM 0 HG3 PRO A 30 2.424 -11.476 -2.016 1.00 2.14 H new ATOM 0 HD2 PRO A 30 2.709 -10.562 0.538 1.00 1.86 H new ATOM 0 HD3 PRO A 30 2.208 -9.485 -0.750 1.00 1.86 H new ATOM 461 N PRO A 31 -2.250 -12.556 0.321 1.00 2.06 N ATOM 462 CA PRO A 31 -2.985 -12.368 -0.948 1.00 2.12 C ATOM 463 C PRO A 31 -3.624 -10.990 -1.211 1.00 1.90 C ATOM 464 O PRO A 31 -3.832 -10.631 -2.377 1.00 1.98 O ATOM 465 CB PRO A 31 -4.089 -13.438 -0.934 1.00 2.43 C ATOM 466 CG PRO A 31 -3.599 -14.489 0.058 1.00 3.13 C ATOM 467 CD PRO A 31 -2.874 -13.632 1.084 1.00 2.40 C ATOM 0 HA PRO A 31 -2.253 -12.450 -1.751 1.00 2.12 H new ATOM 0 HB2 PRO A 31 -5.045 -13.016 -0.624 1.00 2.43 H new ATOM 0 HB3 PRO A 31 -4.237 -13.867 -1.925 1.00 2.43 H new ATOM 0 HG2 PRO A 31 -4.423 -15.049 0.501 1.00 3.13 H new ATOM 0 HG3 PRO A 31 -2.935 -15.216 -0.410 1.00 3.13 H new ATOM 0 HD2 PRO A 31 -3.568 -13.236 1.826 1.00 2.40 H new ATOM 0 HD3 PRO A 31 -2.128 -14.214 1.625 1.00 2.40 H new ATOM 475 N SER A 32 -3.972 -10.240 -0.159 1.00 1.69 N ATOM 476 CA SER A 32 -4.860 -9.057 -0.237 1.00 1.60 C ATOM 477 C SER A 32 -4.656 -8.021 0.884 1.00 1.27 C ATOM 478 O SER A 32 -5.481 -7.120 1.066 1.00 1.41 O ATOM 479 CB SER A 32 -6.323 -9.532 -0.262 1.00 1.99 C ATOM 480 OG SER A 32 -6.597 -10.399 0.830 1.00 2.90 O ATOM 0 H SER A 32 -3.644 -10.434 0.787 1.00 1.69 H new ATOM 0 HA SER A 32 -4.597 -8.534 -1.156 1.00 1.60 H new ATOM 0 HB2 SER A 32 -6.989 -8.670 -0.223 1.00 1.99 H new ATOM 0 HB3 SER A 32 -6.525 -10.049 -1.200 1.00 1.99 H new ATOM 0 HG SER A 32 -7.533 -10.686 0.793 1.00 2.90 H new ATOM 486 N SER A 33 -3.555 -8.125 1.631 1.00 0.99 N ATOM 487 CA SER A 33 -3.222 -7.265 2.772 1.00 0.69 C ATOM 488 C SER A 33 -1.932 -6.480 2.526 1.00 0.54 C ATOM 489 O SER A 33 -1.144 -6.797 1.637 1.00 0.77 O ATOM 490 CB SER A 33 -3.101 -8.106 4.048 1.00 0.65 C ATOM 491 OG SER A 33 -4.312 -8.806 4.290 1.00 0.85 O ATOM 0 H SER A 33 -2.845 -8.835 1.453 1.00 0.99 H new ATOM 0 HA SER A 33 -4.029 -6.543 2.895 1.00 0.69 H new ATOM 0 HB2 SER A 33 -2.277 -8.813 3.950 1.00 0.65 H new ATOM 0 HB3 SER A 33 -2.869 -7.462 4.896 1.00 0.65 H new ATOM 0 HG SER A 33 -4.223 -9.341 5.106 1.00 0.85 H new ATOM 497 N CYS A 34 -1.688 -5.453 3.334 1.00 0.60 N ATOM 498 CA CYS A 34 -0.405 -4.760 3.398 1.00 0.62 C ATOM 499 C CYS A 34 0.378 -5.146 4.664 1.00 0.81 C ATOM 500 O CYS A 34 -0.185 -5.640 5.644 1.00 1.11 O ATOM 501 CB CYS A 34 -0.654 -3.260 3.263 1.00 0.63 C ATOM 502 SG CYS A 34 0.935 -2.438 3.238 1.00 0.71 S ATOM 0 H CYS A 34 -2.387 -5.073 3.973 1.00 0.60 H new ATOM 0 HA CYS A 34 0.234 -5.068 2.570 1.00 0.62 H new ATOM 0 HB2 CYS A 34 -1.208 -3.046 2.349 1.00 0.63 H new ATOM 0 HB3 CYS A 34 -1.258 -2.897 4.095 1.00 0.63 H new ATOM 0 HG CYS A 34 0.804 -1.257 2.711 1.00 0.71 H new ATOM 507 N ILE A 35 1.694 -4.929 4.631 1.00 1.08 N ATOM 508 CA ILE A 35 2.591 -5.038 5.793 1.00 1.44 C ATOM 509 C ILE A 35 2.669 -3.703 6.554 1.00 1.51 C ATOM 510 O ILE A 35 3.038 -3.670 7.725 1.00 1.87 O ATOM 511 CB ILE A 35 3.972 -5.573 5.342 1.00 1.80 C ATOM 512 CG1 ILE A 35 4.892 -5.995 6.507 1.00 2.85 C ATOM 513 CG2 ILE A 35 4.719 -4.570 4.443 1.00 3.52 C ATOM 514 CD1 ILE A 35 4.321 -7.117 7.384 1.00 3.14 C ATOM 0 H ILE A 35 2.182 -4.665 3.775 1.00 1.08 H new ATOM 0 HA ILE A 35 2.187 -5.760 6.503 1.00 1.44 H new ATOM 0 HB ILE A 35 3.738 -6.470 4.769 1.00 1.80 H new ATOM 0 HG12 ILE A 35 5.850 -6.319 6.100 1.00 2.85 H new ATOM 0 HG13 ILE A 35 5.090 -5.125 7.133 1.00 2.85 H new ATOM 0 HG21 ILE A 35 5.682 -4.989 4.152 1.00 3.52 H new ATOM 0 HG22 ILE A 35 4.126 -4.369 3.551 1.00 3.52 H new ATOM 0 HG23 ILE A 35 4.878 -3.640 4.989 1.00 3.52 H new ATOM 0 HD11 ILE A 35 5.029 -7.354 8.178 1.00 3.14 H new ATOM 0 HD12 ILE A 35 3.378 -6.791 7.823 1.00 3.14 H new ATOM 0 HD13 ILE A 35 4.150 -8.004 6.774 1.00 3.14 H new ATOM 526 N THR A 36 2.265 -2.617 5.895 1.00 1.42 N ATOM 527 CA THR A 36 2.200 -1.238 6.385 1.00 1.73 C ATOM 528 C THR A 36 0.768 -0.900 6.815 1.00 1.86 C ATOM 529 O THR A 36 0.509 -0.520 7.962 1.00 2.42 O ATOM 530 CB THR A 36 2.630 -0.302 5.237 1.00 1.91 C ATOM 531 OG1 THR A 36 3.829 -0.738 4.642 1.00 1.91 O ATOM 532 CG2 THR A 36 2.828 1.146 5.649 1.00 2.69 C ATOM 0 H THR A 36 1.949 -2.683 4.927 1.00 1.42 H new ATOM 0 HA THR A 36 2.858 -1.115 7.245 1.00 1.73 H new ATOM 0 HB THR A 36 1.797 -0.346 4.535 1.00 1.91 H new ATOM 0 HG1 THR A 36 4.076 -0.127 3.917 1.00 1.91 H new ATOM 0 HG21 THR A 36 3.129 1.733 4.781 1.00 2.69 H new ATOM 0 HG22 THR A 36 1.894 1.542 6.048 1.00 2.69 H new ATOM 0 HG23 THR A 36 3.603 1.204 6.413 1.00 2.69 H new ATOM 540 N VAL A 37 -0.182 -1.080 5.890 1.00 1.55 N ATOM 541 CA VAL A 37 -1.536 -0.504 5.952 1.00 1.68 C ATOM 542 C VAL A 37 -2.575 -1.490 6.502 1.00 1.69 C ATOM 543 O VAL A 37 -2.465 -2.714 6.368 1.00 1.50 O ATOM 544 CB VAL A 37 -1.921 0.091 4.573 1.00 1.63 C ATOM 545 CG1 VAL A 37 -3.344 0.657 4.488 1.00 2.70 C ATOM 546 CG2 VAL A 37 -0.979 1.250 4.220 1.00 1.69 C ATOM 0 H VAL A 37 -0.029 -1.645 5.054 1.00 1.55 H new ATOM 0 HA VAL A 37 -1.528 0.314 6.673 1.00 1.68 H new ATOM 0 HB VAL A 37 -1.846 -0.752 3.886 1.00 1.63 H new ATOM 0 HG11 VAL A 37 -3.520 1.050 3.487 1.00 2.70 H new ATOM 0 HG12 VAL A 37 -4.063 -0.134 4.699 1.00 2.70 H new ATOM 0 HG13 VAL A 37 -3.461 1.458 5.218 1.00 2.70 H new ATOM 0 HG21 VAL A 37 -1.257 1.662 3.250 1.00 1.69 H new ATOM 0 HG22 VAL A 37 -1.058 2.027 4.980 1.00 1.69 H new ATOM 0 HG23 VAL A 37 0.047 0.885 4.179 1.00 1.69 H new ATOM 556 N GLU A 38 -3.600 -0.934 7.145 1.00 1.99 N ATOM 557 CA GLU A 38 -4.811 -1.621 7.601 1.00 2.19 C ATOM 558 C GLU A 38 -5.454 -2.463 6.483 1.00 1.89 C ATOM 559 O GLU A 38 -5.554 -2.017 5.339 1.00 2.06 O ATOM 560 CB GLU A 38 -5.779 -0.537 8.100 1.00 3.01 C ATOM 561 CG GLU A 38 -6.972 -1.079 8.894 1.00 3.34 C ATOM 562 CD GLU A 38 -6.515 -1.793 10.165 1.00 3.08 C ATOM 563 OE1 GLU A 38 -6.447 -3.042 10.172 1.00 3.87 O ATOM 564 OE2 GLU A 38 -6.220 -1.118 11.183 1.00 3.10 O ATOM 0 H GLU A 38 -3.611 0.060 7.375 1.00 1.99 H new ATOM 0 HA GLU A 38 -4.564 -2.323 8.398 1.00 2.19 H new ATOM 0 HB2 GLU A 38 -5.229 0.165 8.726 1.00 3.01 H new ATOM 0 HB3 GLU A 38 -6.152 0.024 7.243 1.00 3.01 H new ATOM 0 HG2 GLU A 38 -7.640 -0.259 9.156 1.00 3.34 H new ATOM 0 HG3 GLU A 38 -7.542 -1.769 8.272 1.00 3.34 H new ATOM 571 N SER A 39 -5.870 -3.694 6.787 1.00 1.71 N ATOM 572 CA SER A 39 -6.148 -4.716 5.762 1.00 1.54 C ATOM 573 C SER A 39 -7.482 -5.461 5.978 1.00 2.15 C ATOM 574 O SER A 39 -7.959 -5.518 7.116 1.00 2.45 O ATOM 575 CB SER A 39 -4.971 -5.691 5.716 1.00 1.47 C ATOM 576 OG SER A 39 -3.823 -5.021 5.218 1.00 2.65 O ATOM 0 H SER A 39 -6.025 -4.014 7.743 1.00 1.71 H new ATOM 0 HA SER A 39 -6.260 -4.208 4.804 1.00 1.54 H new ATOM 0 HB2 SER A 39 -4.772 -6.085 6.713 1.00 1.47 H new ATOM 0 HB3 SER A 39 -5.214 -6.542 5.079 1.00 1.47 H new ATOM 0 HG SER A 39 -3.584 -4.288 5.823 1.00 2.65 H new ATOM 582 N PRO A 40 -8.095 -6.054 4.927 1.00 2.57 N ATOM 583 CA PRO A 40 -7.630 -6.112 3.532 1.00 2.41 C ATOM 584 C PRO A 40 -7.700 -4.748 2.827 1.00 2.17 C ATOM 585 O PRO A 40 -8.461 -3.861 3.225 1.00 2.55 O ATOM 586 CB PRO A 40 -8.512 -7.160 2.851 1.00 3.22 C ATOM 587 CG PRO A 40 -9.826 -7.051 3.620 1.00 3.59 C ATOM 588 CD PRO A 40 -9.362 -6.764 5.048 1.00 3.36 C ATOM 0 HA PRO A 40 -6.576 -6.384 3.482 1.00 2.41 H new ATOM 0 HB2 PRO A 40 -8.646 -6.948 1.790 1.00 3.22 H new ATOM 0 HB3 PRO A 40 -8.082 -8.159 2.925 1.00 3.22 H new ATOM 0 HG2 PRO A 40 -10.457 -6.251 3.231 1.00 3.59 H new ATOM 0 HG3 PRO A 40 -10.406 -7.972 3.561 1.00 3.59 H new ATOM 0 HD2 PRO A 40 -10.097 -6.162 5.583 1.00 3.36 H new ATOM 0 HD3 PRO A 40 -9.238 -7.689 5.611 1.00 3.36 H new ATOM 596 N ILE A 41 -6.863 -4.562 1.804 1.00 1.74 N ATOM 597 CA ILE A 41 -6.533 -3.244 1.232 1.00 1.40 C ATOM 598 C ILE A 41 -6.757 -3.181 -0.285 1.00 1.33 C ATOM 599 O ILE A 41 -6.794 -4.204 -0.978 1.00 1.57 O ATOM 600 CB ILE A 41 -5.095 -2.844 1.661 1.00 1.09 C ATOM 601 CG1 ILE A 41 -4.689 -1.379 1.373 1.00 1.60 C ATOM 602 CG2 ILE A 41 -4.041 -3.762 1.018 1.00 1.64 C ATOM 603 CD1 ILE A 41 -5.650 -0.319 1.933 1.00 3.00 C ATOM 0 H ILE A 41 -6.385 -5.333 1.338 1.00 1.74 H new ATOM 0 HA ILE A 41 -7.224 -2.504 1.635 1.00 1.40 H new ATOM 0 HB ILE A 41 -5.122 -2.958 2.745 1.00 1.09 H new ATOM 0 HG12 ILE A 41 -3.697 -1.204 1.788 1.00 1.60 H new ATOM 0 HG13 ILE A 41 -4.611 -1.244 0.294 1.00 1.60 H new ATOM 0 HG21 ILE A 41 -3.046 -3.454 1.339 1.00 1.64 H new ATOM 0 HG22 ILE A 41 -4.219 -4.792 1.326 1.00 1.64 H new ATOM 0 HG23 ILE A 41 -4.110 -3.691 -0.067 1.00 1.64 H new ATOM 0 HD11 ILE A 41 -5.282 0.675 1.681 1.00 3.00 H new ATOM 0 HD12 ILE A 41 -6.640 -0.460 1.499 1.00 3.00 H new ATOM 0 HD13 ILE A 41 -5.711 -0.419 3.017 1.00 3.00 H new ATOM 615 N SER A 42 -6.893 -1.959 -0.799 1.00 1.22 N ATOM 616 CA SER A 42 -6.993 -1.622 -2.223 1.00 1.17 C ATOM 617 C SER A 42 -5.718 -1.965 -3.001 1.00 1.08 C ATOM 618 O SER A 42 -4.673 -2.263 -2.417 1.00 1.19 O ATOM 619 CB SER A 42 -7.232 -0.110 -2.337 1.00 1.17 C ATOM 620 OG SER A 42 -7.732 0.249 -3.610 1.00 1.49 O ATOM 0 H SER A 42 -6.939 -1.132 -0.204 1.00 1.22 H new ATOM 0 HA SER A 42 -7.809 -2.205 -2.650 1.00 1.17 H new ATOM 0 HB2 SER A 42 -7.937 0.205 -1.568 1.00 1.17 H new ATOM 0 HB3 SER A 42 -6.298 0.420 -2.151 1.00 1.17 H new ATOM 0 HG SER A 42 -7.873 1.218 -3.645 1.00 1.49 H new ATOM 626 N GLU A 43 -5.766 -1.850 -4.326 1.00 1.72 N ATOM 627 CA GLU A 43 -4.561 -1.591 -5.112 1.00 2.21 C ATOM 628 C GLU A 43 -4.260 -0.079 -5.220 1.00 2.47 C ATOM 629 O GLU A 43 -3.108 0.344 -5.140 1.00 3.14 O ATOM 630 CB GLU A 43 -4.616 -2.318 -6.460 1.00 3.14 C ATOM 631 CG GLU A 43 -5.540 -1.737 -7.548 1.00 3.72 C ATOM 632 CD GLU A 43 -7.045 -1.974 -7.316 1.00 4.47 C ATOM 633 OE1 GLU A 43 -7.640 -1.346 -6.409 1.00 5.56 O ATOM 634 OE2 GLU A 43 -7.677 -2.760 -8.073 1.00 4.76 O ATOM 0 H GLU A 43 -6.621 -1.931 -4.876 1.00 1.72 H new ATOM 0 HA GLU A 43 -3.706 -2.011 -4.583 1.00 2.21 H new ATOM 0 HB2 GLU A 43 -3.604 -2.354 -6.863 1.00 3.14 H new ATOM 0 HB3 GLU A 43 -4.922 -3.347 -6.274 1.00 3.14 H new ATOM 0 HG2 GLU A 43 -5.363 -0.664 -7.619 1.00 3.72 H new ATOM 0 HG3 GLU A 43 -5.263 -2.170 -8.509 1.00 3.72 H new ATOM 641 N ASN A 44 -5.286 0.774 -5.281 1.00 2.36 N ATOM 642 CA ASN A 44 -5.150 2.231 -5.397 1.00 2.88 C ATOM 643 C ASN A 44 -4.998 2.932 -4.023 1.00 2.96 C ATOM 644 O ASN A 44 -5.581 3.992 -3.791 1.00 4.11 O ATOM 645 CB ASN A 44 -6.297 2.774 -6.275 1.00 2.99 C ATOM 646 CG ASN A 44 -6.221 2.351 -7.737 1.00 3.14 C ATOM 647 OD1 ASN A 44 -5.217 1.863 -8.235 1.00 3.72 O ATOM 648 ND2 ASN A 44 -7.272 2.560 -8.489 1.00 3.79 N ATOM 0 H ASN A 44 -6.258 0.465 -5.250 1.00 2.36 H new ATOM 0 HA ASN A 44 -4.213 2.470 -5.900 1.00 2.88 H new ATOM 0 HB2 ASN A 44 -7.247 2.437 -5.860 1.00 2.99 H new ATOM 0 HB3 ASN A 44 -6.295 3.863 -6.223 1.00 2.99 H new ATOM 0 HD21 ASN A 44 -7.247 2.316 -9.479 1.00 3.79 H new ATOM 0 HD22 ASN A 44 -8.116 2.967 -8.085 1.00 3.79 H new ATOM 655 N GLY A 45 -4.236 2.323 -3.102 1.00 2.17 N ATOM 656 CA GLY A 45 -3.942 2.843 -1.752 1.00 2.35 C ATOM 657 C GLY A 45 -2.528 3.414 -1.538 1.00 2.11 C ATOM 658 O GLY A 45 -2.280 4.002 -0.488 1.00 3.30 O ATOM 0 H GLY A 45 -3.790 1.423 -3.280 1.00 2.17 H new ATOM 0 HA2 GLY A 45 -4.666 3.624 -1.520 1.00 2.35 H new ATOM 0 HA3 GLY A 45 -4.100 2.039 -1.033 1.00 2.35 H new ATOM 662 N TRP A 46 -1.630 3.229 -2.514 1.00 1.49 N ATOM 663 CA TRP A 46 -0.164 3.411 -2.468 1.00 2.07 C ATOM 664 C TRP A 46 0.398 4.450 -1.475 1.00 1.85 C ATOM 665 O TRP A 46 -0.064 5.591 -1.410 1.00 2.04 O ATOM 666 CB TRP A 46 0.301 3.754 -3.886 1.00 3.16 C ATOM 667 CG TRP A 46 1.762 4.037 -4.049 1.00 4.38 C ATOM 668 CD1 TRP A 46 2.757 3.136 -3.901 1.00 4.89 C ATOM 669 CD2 TRP A 46 2.419 5.309 -4.351 1.00 5.44 C ATOM 670 NE1 TRP A 46 3.974 3.755 -4.094 1.00 6.14 N ATOM 671 CE2 TRP A 46 3.827 5.085 -4.408 1.00 6.54 C ATOM 672 CE3 TRP A 46 1.972 6.631 -4.581 1.00 5.70 C ATOM 673 CZ2 TRP A 46 4.740 6.102 -4.719 1.00 7.78 C ATOM 674 CZ3 TRP A 46 2.878 7.656 -4.918 1.00 6.97 C ATOM 675 CH2 TRP A 46 4.257 7.391 -4.997 1.00 7.98 C ATOM 0 H TRP A 46 -1.932 2.921 -3.439 1.00 1.49 H new ATOM 0 HA TRP A 46 0.230 2.469 -2.086 1.00 2.07 H new ATOM 0 HB2 TRP A 46 0.036 2.926 -4.544 1.00 3.16 H new ATOM 0 HB3 TRP A 46 -0.258 4.625 -4.229 1.00 3.16 H new ATOM 0 HD1 TRP A 46 2.620 2.090 -3.667 1.00 4.89 H new ATOM 0 HE1 TRP A 46 4.875 3.283 -4.013 1.00 6.14 H new ATOM 0 HE3 TRP A 46 0.920 6.858 -4.497 1.00 5.70 H new ATOM 0 HZ2 TRP A 46 5.800 5.897 -4.744 1.00 7.78 H new ATOM 0 HZ3 TRP A 46 2.511 8.652 -5.117 1.00 6.97 H new ATOM 0 HH2 TRP A 46 4.944 8.178 -5.271 1.00 7.98 H new ATOM 686 N CYS A 47 1.453 4.070 -0.743 1.00 1.67 N ATOM 687 CA CYS A 47 2.042 4.860 0.341 1.00 1.52 C ATOM 688 C CYS A 47 3.495 5.303 0.090 1.00 1.90 C ATOM 689 O CYS A 47 4.019 5.241 -1.023 1.00 2.33 O ATOM 690 CB CYS A 47 1.863 4.044 1.633 1.00 1.18 C ATOM 691 SG CYS A 47 3.106 2.755 1.834 1.00 0.99 S ATOM 0 H CYS A 47 1.931 3.182 -0.894 1.00 1.67 H new ATOM 0 HA CYS A 47 1.522 5.815 0.418 1.00 1.52 H new ATOM 0 HB2 CYS A 47 1.905 4.717 2.489 1.00 1.18 H new ATOM 0 HB3 CYS A 47 0.873 3.589 1.634 1.00 1.18 H new ATOM 0 HG CYS A 47 2.598 1.763 2.504 1.00 0.99 H new ATOM 696 N ARG A 48 4.127 5.835 1.139 1.00 2.00 N ATOM 697 CA ARG A 48 5.533 6.264 1.237 1.00 2.56 C ATOM 698 C ARG A 48 6.269 5.673 2.450 1.00 2.76 C ATOM 699 O ARG A 48 7.348 6.148 2.812 1.00 3.44 O ATOM 700 CB ARG A 48 5.654 7.797 1.131 1.00 2.84 C ATOM 701 CG ARG A 48 4.900 8.581 2.208 1.00 3.21 C ATOM 702 CD ARG A 48 5.096 10.083 1.992 1.00 3.66 C ATOM 703 NE ARG A 48 4.381 10.874 3.011 1.00 4.81 N ATOM 704 CZ ARG A 48 3.280 11.584 2.849 1.00 5.46 C ATOM 705 NH1 ARG A 48 2.566 11.576 1.763 1.00 5.38 N ATOM 706 NH2 ARG A 48 2.830 12.332 3.804 1.00 6.85 N ATOM 0 H ARG A 48 3.631 5.992 2.017 1.00 2.00 H new ATOM 0 HA ARG A 48 6.055 5.845 0.377 1.00 2.56 H new ATOM 0 HB2 ARG A 48 6.709 8.067 1.178 1.00 2.84 H new ATOM 0 HB3 ARG A 48 5.288 8.109 0.153 1.00 2.84 H new ATOM 0 HG2 ARG A 48 3.839 8.335 2.173 1.00 3.21 H new ATOM 0 HG3 ARG A 48 5.261 8.297 3.197 1.00 3.21 H new ATOM 0 HD2 ARG A 48 6.159 10.321 2.026 1.00 3.66 H new ATOM 0 HD3 ARG A 48 4.739 10.358 1.000 1.00 3.66 H new ATOM 0 HE ARG A 48 4.783 10.872 3.948 1.00 4.81 H new ATOM 0 HH11 ARG A 48 2.847 10.997 0.972 1.00 5.38 H new ATOM 0 HH12 ARG A 48 1.724 12.149 1.702 1.00 5.38 H new ATOM 0 HH21 ARG A 48 3.327 12.377 4.694 1.00 6.85 H new ATOM 0 HH22 ARG A 48 1.978 12.876 3.667 1.00 6.85 H new ATOM 720 N LEU A 49 5.762 4.582 3.041 1.00 2.30 N ATOM 721 CA LEU A 49 6.692 3.550 3.519 1.00 2.23 C ATOM 722 C LEU A 49 7.112 2.678 2.334 1.00 1.48 C ATOM 723 O LEU A 49 8.310 2.474 2.142 1.00 2.33 O ATOM 724 CB LEU A 49 6.132 2.712 4.682 1.00 3.19 C ATOM 725 CG LEU A 49 7.232 1.813 5.296 1.00 4.10 C ATOM 726 CD1 LEU A 49 8.267 2.623 6.081 1.00 4.51 C ATOM 727 CD2 LEU A 49 6.653 0.771 6.246 1.00 5.60 C ATOM 0 H LEU A 49 4.771 4.395 3.194 1.00 2.30 H new ATOM 0 HA LEU A 49 7.567 4.049 3.936 1.00 2.23 H new ATOM 0 HB2 LEU A 49 5.727 3.372 5.449 1.00 3.19 H new ATOM 0 HB3 LEU A 49 5.308 2.093 4.326 1.00 3.19 H new ATOM 0 HG LEU A 49 7.708 1.323 4.447 1.00 4.10 H new ATOM 0 HD11 LEU A 49 9.019 1.950 6.493 1.00 4.51 H new ATOM 0 HD12 LEU A 49 8.748 3.341 5.416 1.00 4.51 H new ATOM 0 HD13 LEU A 49 7.772 3.156 6.893 1.00 4.51 H new ATOM 0 HD21 LEU A 49 7.460 0.162 6.654 1.00 5.60 H new ATOM 0 HD22 LEU A 49 6.129 1.272 7.060 1.00 5.60 H new ATOM 0 HD23 LEU A 49 5.955 0.133 5.704 1.00 5.60 H new ATOM 739 N TYR A 50 6.142 2.245 1.513 1.00 1.14 N ATOM 740 CA TYR A 50 6.375 1.552 0.240 1.00 1.67 C ATOM 741 C TYR A 50 7.389 0.411 0.435 1.00 2.21 C ATOM 742 O TYR A 50 8.518 0.466 -0.061 1.00 2.76 O ATOM 743 CB TYR A 50 6.763 2.622 -0.797 1.00 2.92 C ATOM 744 CG TYR A 50 6.727 2.271 -2.273 1.00 3.32 C ATOM 745 CD1 TYR A 50 5.863 1.282 -2.787 1.00 4.01 C ATOM 746 CD2 TYR A 50 7.489 3.062 -3.157 1.00 4.42 C ATOM 747 CE1 TYR A 50 5.741 1.112 -4.177 1.00 5.49 C ATOM 748 CE2 TYR A 50 7.370 2.890 -4.547 1.00 5.44 C ATOM 749 CZ TYR A 50 6.478 1.931 -5.060 1.00 5.93 C ATOM 750 OH TYR A 50 6.258 1.879 -6.394 1.00 7.46 O ATOM 0 H TYR A 50 5.152 2.371 1.723 1.00 1.14 H new ATOM 0 HA TYR A 50 5.485 1.049 -0.139 1.00 1.67 H new ATOM 0 HB2 TYR A 50 6.105 3.478 -0.647 1.00 2.92 H new ATOM 0 HB3 TYR A 50 7.775 2.953 -0.563 1.00 2.92 H new ATOM 0 HD1 TYR A 50 5.296 0.656 -2.114 1.00 4.01 H new ATOM 0 HD2 TYR A 50 8.168 3.804 -2.764 1.00 4.42 H new ATOM 0 HE1 TYR A 50 5.082 0.353 -4.571 1.00 5.49 H new ATOM 0 HE2 TYR A 50 7.962 3.493 -5.220 1.00 5.44 H new ATOM 0 HH TYR A 50 5.342 1.574 -6.563 1.00 7.46 H new