USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 THR OG1 : rot -170:sc= -2.03 USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.127 USER MOD Single : A 12 GLN : amide:sc= -0.527 K(o=-0.53,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 158:sc= -0.0515 (180deg=-0.3) USER MOD Single : A 20 THR OG1 : rot 100:sc= -0.368 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0197 USER MOD Single : A 25 THR OG1 : rot -114:sc= 0.824 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=-0.00258 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.36 K(o=-3.4,f=-4.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0706 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.957 9.360 -4.130 1.00 0.00 N ATOM 43 CA CYS A 4 10.911 8.829 -4.997 1.00 0.00 C ATOM 44 C CYS A 4 10.043 7.823 -4.247 1.00 0.00 C ATOM 45 O CYS A 4 10.414 7.344 -3.175 1.00 0.00 O ATOM 46 CB CYS A 4 11.529 8.172 -6.233 1.00 0.00 C ATOM 47 SG CYS A 4 11.105 8.995 -7.803 1.00 0.00 S ATOM 0 HA CYS A 4 10.279 9.658 -5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.613 8.161 -6.122 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.203 7.133 -6.280 1.00 0.00 H new ATOM 52 N THR A 5 8.885 7.507 -4.818 1.00 0.00 N ATOM 53 CA THR A 5 7.964 6.557 -4.204 1.00 0.00 C ATOM 54 C THR A 5 8.612 5.183 -4.066 1.00 0.00 C ATOM 55 O THR A 5 8.512 4.346 -4.963 1.00 0.00 O ATOM 56 CB THR A 5 6.683 6.450 -5.032 1.00 0.00 C ATOM 57 OG1 THR A 5 6.947 6.704 -6.400 1.00 0.00 O ATOM 58 CG2 THR A 5 5.600 7.409 -4.587 1.00 0.00 C ATOM 0 H THR A 5 8.562 7.895 -5.705 1.00 0.00 H new ATOM 0 HA THR A 5 7.714 6.922 -3.208 1.00 0.00 H new ATOM 0 HB THR A 5 6.327 5.431 -4.881 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.100 6.787 -6.887 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.719 7.281 -5.216 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.337 7.205 -3.549 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.962 8.433 -4.675 1.00 0.00 H new ATOM 66 N THR A 6 9.275 4.958 -2.936 1.00 0.00 N ATOM 67 CA THR A 6 9.939 3.684 -2.681 1.00 0.00 C ATOM 68 C THR A 6 9.181 2.878 -1.631 1.00 0.00 C ATOM 69 O THR A 6 8.906 3.369 -0.536 1.00 0.00 O ATOM 70 CB THR A 6 11.378 3.919 -2.220 1.00 0.00 C ATOM 71 OG1 THR A 6 11.415 4.835 -1.139 1.00 0.00 O ATOM 72 CG2 THR A 6 12.275 4.461 -3.312 1.00 0.00 C ATOM 0 H THR A 6 9.367 5.640 -2.183 1.00 0.00 H new ATOM 0 HA THR A 6 9.952 3.115 -3.611 1.00 0.00 H new ATOM 0 HB THR A 6 11.749 2.939 -1.920 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.624 4.707 -0.574 1.00 0.00 H new ATOM 0 HG21 THR A 6 13.281 4.605 -2.918 1.00 0.00 H new ATOM 0 HG22 THR A 6 12.307 3.754 -4.141 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.883 5.415 -3.664 1.00 0.00 H new ATOM 80 N GLY A 7 8.847 1.638 -1.972 1.00 0.00 N ATOM 81 CA GLY A 7 8.124 0.784 -1.047 1.00 0.00 C ATOM 82 C GLY A 7 7.454 -0.387 -1.741 1.00 0.00 C ATOM 83 O GLY A 7 7.616 -0.571 -2.947 1.00 0.00 O ATOM 0 H GLY A 7 9.064 1.209 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.813 0.408 -0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.370 1.374 -0.527 1.00 0.00 H new ATOM 87 N PRO A 8 6.687 -1.204 -0.998 1.00 0.00 N ATOM 88 CA PRO A 8 5.993 -2.366 -1.563 1.00 0.00 C ATOM 89 C PRO A 8 4.815 -1.966 -2.446 1.00 0.00 C ATOM 90 O PRO A 8 4.465 -2.675 -3.389 1.00 0.00 O ATOM 91 CB PRO A 8 5.502 -3.119 -0.326 1.00 0.00 C ATOM 92 CG PRO A 8 5.357 -2.069 0.721 1.00 0.00 C ATOM 93 CD PRO A 8 6.439 -1.060 0.449 1.00 0.00 C ATOM 0 HA PRO A 8 6.644 -2.956 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.554 -3.621 -0.518 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.213 -3.887 -0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.371 -1.606 0.675 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.463 -2.495 1.719 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.119 -0.050 0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.336 -1.266 1.033 1.00 0.00 H new ATOM 101 N CYS A 9 4.207 -0.826 -2.134 1.00 0.00 N ATOM 102 CA CYS A 9 3.068 -0.333 -2.900 1.00 0.00 C ATOM 103 C CYS A 9 3.506 0.718 -3.915 1.00 0.00 C ATOM 104 O CYS A 9 2.750 1.632 -4.242 1.00 0.00 O ATOM 105 CB CYS A 9 2.012 0.255 -1.963 1.00 0.00 C ATOM 106 SG CYS A 9 0.318 0.216 -2.633 1.00 0.00 S ATOM 0 H CYS A 9 4.484 -0.227 -1.357 1.00 0.00 H new ATOM 0 HA CYS A 9 2.636 -1.175 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.031 -0.294 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.278 1.287 -1.736 1.00 0.00 H new ATOM 111 N CYS A 10 4.732 0.581 -4.410 1.00 0.00 N ATOM 112 CA CYS A 10 5.270 1.519 -5.388 1.00 0.00 C ATOM 113 C CYS A 10 6.623 1.045 -5.910 1.00 0.00 C ATOM 114 O CYS A 10 7.619 1.063 -5.187 1.00 0.00 O ATOM 115 CB CYS A 10 5.408 2.911 -4.770 1.00 0.00 C ATOM 116 SG CYS A 10 6.467 2.965 -3.288 1.00 0.00 S ATOM 0 H CYS A 10 5.371 -0.170 -4.150 1.00 0.00 H new ATOM 0 HA CYS A 10 4.575 1.569 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.815 3.591 -5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.416 3.281 -4.509 1.00 0.00 H new ATOM 121 N ARG A 11 6.650 0.621 -7.169 1.00 0.00 N ATOM 122 CA ARG A 11 7.880 0.141 -7.788 1.00 0.00 C ATOM 123 C ARG A 11 8.356 1.105 -8.870 1.00 0.00 C ATOM 124 O ARG A 11 7.565 1.579 -9.686 1.00 0.00 O ATOM 125 CB ARG A 11 7.666 -1.250 -8.387 1.00 0.00 C ATOM 126 CG ARG A 11 6.533 -1.309 -9.399 1.00 0.00 C ATOM 127 CD ARG A 11 5.244 -1.804 -8.763 1.00 0.00 C ATOM 128 NE ARG A 11 5.014 -3.223 -9.024 1.00 0.00 N ATOM 129 CZ ARG A 11 4.535 -3.697 -10.172 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.234 -2.870 -11.166 1.00 0.00 N ATOM 131 NH2 ARG A 11 4.356 -5.002 -10.327 1.00 0.00 N ATOM 0 H ARG A 11 5.834 0.600 -7.781 1.00 0.00 H new ATOM 0 HA ARG A 11 8.647 0.082 -7.015 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.589 -1.575 -8.868 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.460 -1.955 -7.582 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.373 -0.319 -9.826 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.811 -1.969 -10.221 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.283 -1.635 -7.687 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.405 -1.224 -9.147 1.00 0.00 H new ATOM 0 HE ARG A 11 5.233 -3.889 -8.283 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.369 -1.865 -11.052 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.867 -3.239 -12.043 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.585 -5.642 -9.567 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.989 -5.366 -11.207 1.00 0.00 H new ATOM 145 N GLN A 12 9.654 1.392 -8.871 1.00 0.00 N ATOM 146 CA GLN A 12 10.236 2.300 -9.853 1.00 0.00 C ATOM 147 C GLN A 12 9.605 3.685 -9.753 1.00 0.00 C ATOM 148 O GLN A 12 9.321 4.325 -10.767 1.00 0.00 O ATOM 149 CB GLN A 12 10.052 1.742 -11.266 1.00 0.00 C ATOM 150 CG GLN A 12 11.228 2.020 -12.188 1.00 0.00 C ATOM 151 CD GLN A 12 11.100 3.347 -12.910 1.00 0.00 C ATOM 152 OE1 GLN A 12 11.397 4.403 -12.352 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.655 3.299 -14.161 1.00 0.00 N ATOM 0 H GLN A 12 10.323 1.009 -8.203 1.00 0.00 H new ATOM 0 HA GLN A 12 11.302 2.390 -9.642 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.896 0.665 -11.205 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.150 2.171 -11.702 1.00 0.00 H new ATOM 0 HG2 GLN A 12 12.150 2.014 -11.607 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.308 1.218 -12.921 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.420 2.401 -14.585 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.548 4.160 -14.698 1.00 0.00 H new ATOM 162 N CYS A 13 9.387 4.144 -8.525 1.00 0.00 N ATOM 163 CA CYS A 13 8.789 5.453 -8.292 1.00 0.00 C ATOM 164 C CYS A 13 7.388 5.526 -8.891 1.00 0.00 C ATOM 165 O CYS A 13 6.971 6.569 -9.393 1.00 0.00 O ATOM 166 CB CYS A 13 9.670 6.553 -8.889 1.00 0.00 C ATOM 167 SG CYS A 13 9.288 8.226 -8.277 1.00 0.00 S ATOM 0 H CYS A 13 9.616 3.628 -7.675 1.00 0.00 H new ATOM 0 HA CYS A 13 8.712 5.603 -7.215 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.713 6.327 -8.670 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.562 6.541 -9.974 1.00 0.00 H new ATOM 172 N LYS A 14 6.667 4.411 -8.833 1.00 0.00 N ATOM 173 CA LYS A 14 5.313 4.348 -9.370 1.00 0.00 C ATOM 174 C LYS A 14 4.375 3.642 -8.397 1.00 0.00 C ATOM 175 O LYS A 14 4.355 2.413 -8.319 1.00 0.00 O ATOM 176 CB LYS A 14 5.309 3.623 -10.717 1.00 0.00 C ATOM 177 CG LYS A 14 4.291 4.175 -11.702 1.00 0.00 C ATOM 178 CD LYS A 14 4.106 3.247 -12.891 1.00 0.00 C ATOM 179 CE LYS A 14 5.402 3.070 -13.666 1.00 0.00 C ATOM 180 NZ LYS A 14 5.295 1.993 -14.688 1.00 0.00 N ATOM 0 H LYS A 14 6.998 3.539 -8.420 1.00 0.00 H new ATOM 0 HA LYS A 14 4.958 5.368 -9.514 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.303 3.690 -11.159 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.105 2.565 -10.550 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.335 4.317 -11.198 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.616 5.155 -12.051 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.752 2.276 -12.544 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.338 3.649 -13.552 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.664 4.009 -14.154 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.210 2.834 -12.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.199 1.904 -15.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.070 1.092 -14.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.541 2.230 -15.364 1.00 0.00 H new ATOM 194 N LEU A 15 3.598 4.426 -7.657 1.00 0.00 N ATOM 195 CA LEU A 15 2.657 3.876 -6.688 1.00 0.00 C ATOM 196 C LEU A 15 1.535 3.117 -7.391 1.00 0.00 C ATOM 197 O LEU A 15 1.013 3.565 -8.411 1.00 0.00 O ATOM 198 CB LEU A 15 2.070 4.994 -5.824 1.00 0.00 C ATOM 199 CG LEU A 15 1.860 4.633 -4.353 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.107 5.843 -3.465 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.458 4.087 -4.134 1.00 0.00 C ATOM 0 H LEU A 15 3.601 5.445 -7.710 1.00 0.00 H new ATOM 0 HA LEU A 15 3.198 3.179 -6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.730 5.860 -5.879 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.112 5.296 -6.249 1.00 0.00 H new ATOM 0 HG LEU A 15 2.577 3.858 -4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.953 5.566 -2.422 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.131 6.191 -3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.414 6.640 -3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.326 3.835 -3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.275 4.841 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.317 3.193 -4.741 1.00 0.00 H new ATOM 213 N LYS A 16 1.170 1.965 -6.837 1.00 0.00 N ATOM 214 CA LYS A 16 0.111 1.144 -7.411 1.00 0.00 C ATOM 215 C LYS A 16 -1.241 1.849 -7.309 1.00 0.00 C ATOM 216 O LYS A 16 -1.522 2.526 -6.321 1.00 0.00 O ATOM 217 CB LYS A 16 0.047 -0.211 -6.703 1.00 0.00 C ATOM 218 CG LYS A 16 0.897 -1.283 -7.364 1.00 0.00 C ATOM 219 CD LYS A 16 2.338 -1.228 -6.882 1.00 0.00 C ATOM 220 CE LYS A 16 2.592 -2.233 -5.770 1.00 0.00 C ATOM 221 NZ LYS A 16 2.542 -3.636 -6.267 1.00 0.00 N ATOM 0 H LYS A 16 1.592 1.580 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 16 0.339 0.985 -8.465 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.372 -0.087 -5.670 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.989 -0.548 -6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.477 -2.266 -7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.869 -1.155 -8.446 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.010 -1.429 -7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.565 -0.224 -6.525 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.567 -2.041 -5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.849 -2.100 -4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.066 -4.254 -5.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.552 -3.950 -6.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.973 -3.685 -7.212 1.00 0.00 H new ATOM 235 N PRO A 17 -2.099 1.699 -8.334 1.00 0.00 N ATOM 236 CA PRO A 17 -3.425 2.327 -8.350 1.00 0.00 C ATOM 237 C PRO A 17 -4.235 1.999 -7.101 1.00 0.00 C ATOM 238 O PRO A 17 -4.131 0.903 -6.551 1.00 0.00 O ATOM 239 CB PRO A 17 -4.092 1.728 -9.590 1.00 0.00 C ATOM 240 CG PRO A 17 -2.962 1.325 -10.473 1.00 0.00 C ATOM 241 CD PRO A 17 -1.848 0.909 -9.554 1.00 0.00 C ATOM 0 HA PRO A 17 -3.358 3.415 -8.371 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.715 0.872 -9.330 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.738 2.455 -10.082 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.253 0.505 -11.130 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.652 2.151 -11.113 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.873 -0.162 -9.352 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.870 1.130 -9.982 1.00 0.00 H new ATOM 249 N ALA A 18 -5.043 2.957 -6.659 1.00 0.00 N ATOM 250 CA ALA A 18 -5.874 2.772 -5.474 1.00 0.00 C ATOM 251 C ALA A 18 -6.782 1.556 -5.625 1.00 0.00 C ATOM 252 O ALA A 18 -7.694 1.549 -6.452 1.00 0.00 O ATOM 253 CB ALA A 18 -6.700 4.022 -5.210 1.00 0.00 C ATOM 0 H ALA A 18 -5.140 3.870 -7.104 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.217 2.597 -4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.316 3.871 -4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.035 4.870 -5.050 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.342 4.222 -6.068 1.00 0.00 H new ATOM 259 N GLY A 19 -6.527 0.530 -4.820 1.00 0.00 N ATOM 260 CA GLY A 19 -7.329 -0.677 -4.880 1.00 0.00 C ATOM 261 C GLY A 19 -6.534 -1.919 -4.528 1.00 0.00 C ATOM 262 O GLY A 19 -7.088 -2.900 -4.032 1.00 0.00 O ATOM 0 H GLY A 19 -5.779 0.513 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.173 -0.583 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.742 -0.786 -5.883 1.00 0.00 H new ATOM 266 N THR A 20 -5.230 -1.876 -4.785 1.00 0.00 N ATOM 267 CA THR A 20 -4.354 -3.005 -4.492 1.00 0.00 C ATOM 268 C THR A 20 -4.410 -3.366 -3.011 1.00 0.00 C ATOM 269 O THR A 20 -5.034 -2.666 -2.215 1.00 0.00 O ATOM 270 CB THR A 20 -2.914 -2.679 -4.895 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.884 -1.618 -5.834 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.183 -3.854 -5.507 1.00 0.00 C ATOM 0 H THR A 20 -4.757 -1.071 -5.196 1.00 0.00 H new ATOM 0 HA THR A 20 -4.701 -3.861 -5.070 1.00 0.00 H new ATOM 0 HB THR A 20 -2.411 -2.401 -3.969 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.664 -0.781 -5.375 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.168 -3.554 -5.770 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.145 -4.673 -4.789 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.708 -4.182 -6.404 1.00 0.00 H new ATOM 280 N THR A 21 -3.754 -4.463 -2.651 1.00 0.00 N ATOM 281 CA THR A 21 -3.728 -4.919 -1.265 1.00 0.00 C ATOM 282 C THR A 21 -2.377 -4.623 -0.621 1.00 0.00 C ATOM 283 O THR A 21 -1.374 -5.260 -0.941 1.00 0.00 O ATOM 284 CB THR A 21 -4.023 -6.419 -1.195 1.00 0.00 C ATOM 285 OG1 THR A 21 -3.663 -7.057 -2.407 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.480 -6.730 -0.927 1.00 0.00 C ATOM 0 H THR A 21 -3.233 -5.054 -3.299 1.00 0.00 H new ATOM 0 HA THR A 21 -4.498 -4.378 -0.715 1.00 0.00 H new ATOM 0 HB THR A 21 -3.429 -6.792 -0.361 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.857 -8.015 -2.342 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.621 -7.810 -0.890 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.776 -6.292 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.094 -6.312 -1.725 1.00 0.00 H new ATOM 294 N CYS A 22 -2.357 -3.652 0.289 1.00 0.00 N ATOM 295 CA CYS A 22 -1.125 -3.275 0.975 1.00 0.00 C ATOM 296 C CYS A 22 -1.369 -2.141 1.968 1.00 0.00 C ATOM 297 O CYS A 22 -0.566 -1.214 2.075 1.00 0.00 O ATOM 298 CB CYS A 22 -0.060 -2.855 -0.041 1.00 0.00 C ATOM 299 SG CYS A 22 1.634 -3.355 0.407 1.00 0.00 S ATOM 0 H CYS A 22 -3.177 -3.114 0.567 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.772 -4.145 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.309 -3.284 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.089 -1.771 -0.155 1.00 0.00 H new ATOM 304 N TRP A 23 -2.478 -2.221 2.697 1.00 0.00 N ATOM 305 CA TRP A 23 -2.818 -1.199 3.683 1.00 0.00 C ATOM 306 C TRP A 23 -4.099 -1.558 4.429 1.00 0.00 C ATOM 307 O TRP A 23 -5.152 -1.745 3.820 1.00 0.00 O ATOM 308 CB TRP A 23 -2.977 0.163 3.005 1.00 0.00 C ATOM 309 CG TRP A 23 -3.177 1.289 3.973 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.207 1.969 4.651 1.00 0.00 C ATOM 311 CD2 TRP A 23 -4.426 1.866 4.371 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.776 2.933 5.447 1.00 0.00 N ATOM 313 CE2 TRP A 23 -4.137 2.890 5.293 1.00 0.00 C ATOM 314 CE3 TRP A 23 -5.760 1.617 4.037 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -5.133 3.663 5.883 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -6.748 2.385 4.625 1.00 0.00 C ATOM 317 CH2 TRP A 23 -6.430 3.398 5.538 1.00 0.00 C ATOM 0 H TRP A 23 -3.155 -2.980 2.624 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.003 -1.148 4.405 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.093 0.366 2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.827 0.124 2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.147 1.777 4.573 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.268 3.576 6.054 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.014 0.839 3.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.890 4.444 6.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.783 2.200 4.376 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.225 3.982 5.979 1.00 0.00 H new ATOM 328 N ARG A 24 -4.000 -1.647 5.751 1.00 0.00 N ATOM 329 CA ARG A 24 -5.150 -1.979 6.585 1.00 0.00 C ATOM 330 C ARG A 24 -5.345 -0.933 7.678 1.00 0.00 C ATOM 331 O ARG A 24 -4.382 -0.325 8.147 1.00 0.00 O ATOM 332 CB ARG A 24 -4.971 -3.363 7.212 1.00 0.00 C ATOM 333 CG ARG A 24 -6.126 -3.782 8.107 1.00 0.00 C ATOM 334 CD ARG A 24 -5.835 -3.482 9.569 1.00 0.00 C ATOM 335 NE ARG A 24 -7.006 -3.698 10.416 1.00 0.00 N ATOM 336 CZ ARG A 24 -6.992 -3.587 11.742 1.00 0.00 C ATOM 337 NH1 ARG A 24 -5.871 -3.264 12.376 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.101 -3.800 12.436 1.00 0.00 N ATOM 0 H ARG A 24 -3.135 -1.494 6.269 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.037 -1.989 5.952 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.853 -4.100 6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.050 -3.372 7.794 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.033 -3.260 7.801 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.315 -4.848 7.984 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.017 -4.115 9.913 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.502 -2.449 9.668 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.886 -3.949 9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.015 -3.100 11.846 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.866 -3.180 13.393 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.965 -4.049 11.954 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.091 -3.715 13.452 1.00 0.00 H new ATOM 352 N THR A 25 -6.595 -0.728 8.080 1.00 0.00 N ATOM 353 CA THR A 25 -6.913 0.246 9.118 1.00 0.00 C ATOM 354 C THR A 25 -8.090 -0.226 9.967 1.00 0.00 C ATOM 355 O THR A 25 -7.907 -0.727 11.076 1.00 0.00 O ATOM 356 CB THR A 25 -7.226 1.608 8.491 1.00 0.00 C ATOM 357 OG1 THR A 25 -7.566 1.465 7.123 1.00 0.00 O ATOM 358 CG2 THR A 25 -6.072 2.584 8.577 1.00 0.00 C ATOM 0 H THR A 25 -7.404 -1.223 7.703 1.00 0.00 H new ATOM 0 HA THR A 25 -6.043 0.347 9.767 1.00 0.00 H new ATOM 0 HB THR A 25 -8.062 2.006 9.066 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.881 1.894 6.569 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.359 3.529 8.115 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.817 2.754 9.623 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.208 2.173 8.055 1.00 0.00 H new ATOM 366 N SER A 26 -9.295 -0.061 9.437 1.00 0.00 N ATOM 367 CA SER A 26 -10.504 -0.469 10.143 1.00 0.00 C ATOM 368 C SER A 26 -11.715 -0.428 9.218 1.00 0.00 C ATOM 369 O SER A 26 -12.555 -1.328 9.236 1.00 0.00 O ATOM 370 CB SER A 26 -10.742 0.434 11.354 1.00 0.00 C ATOM 371 OG SER A 26 -11.395 -0.270 12.396 1.00 0.00 O ATOM 0 H SER A 26 -9.462 0.353 8.520 1.00 0.00 H new ATOM 0 HA SER A 26 -10.366 -1.495 10.485 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.789 0.822 11.715 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.345 1.293 11.058 1.00 0.00 H new ATOM 0 HG SER A 26 -11.534 0.329 13.159 1.00 0.00 H new ATOM 377 N VAL A 27 -11.798 0.622 8.411 1.00 0.00 N ATOM 378 CA VAL A 27 -12.904 0.784 7.476 1.00 0.00 C ATOM 379 C VAL A 27 -12.796 -0.208 6.323 1.00 0.00 C ATOM 380 O VAL A 27 -13.804 -0.643 5.768 1.00 0.00 O ATOM 381 CB VAL A 27 -12.954 2.213 6.905 1.00 0.00 C ATOM 382 CG1 VAL A 27 -13.439 3.194 7.961 1.00 0.00 C ATOM 383 CG2 VAL A 27 -11.589 2.623 6.373 1.00 0.00 C ATOM 0 H VAL A 27 -11.111 1.376 8.385 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.821 0.593 8.034 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.662 2.229 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.468 4.198 7.539 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.439 2.910 8.290 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.759 3.178 8.813 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.643 3.636 5.973 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.859 2.591 7.182 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.286 1.937 5.582 1.00 0.00 H new ATOM 387 N SER A 28 -11.564 -0.562 5.969 1.00 0.00 N ATOM 388 CA SER A 28 -11.322 -1.503 4.882 1.00 0.00 C ATOM 389 C SER A 28 -10.470 -2.675 5.360 1.00 0.00 C ATOM 390 O SER A 28 -9.720 -2.556 6.329 1.00 0.00 O ATOM 391 CB SER A 28 -10.632 -0.798 3.713 1.00 0.00 C ATOM 392 OG SER A 28 -11.167 -1.225 2.472 1.00 0.00 O ATOM 0 H SER A 28 -10.719 -0.211 6.419 1.00 0.00 H new ATOM 0 HA SER A 28 -12.284 -1.889 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.753 0.281 3.813 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.562 -1.003 3.741 1.00 0.00 H new ATOM 0 HG SER A 28 -10.710 -0.759 1.741 1.00 0.00 H new ATOM 398 N SER A 29 -10.592 -3.807 4.675 1.00 0.00 N ATOM 399 CA SER A 29 -9.833 -5.001 5.031 1.00 0.00 C ATOM 400 C SER A 29 -8.333 -4.737 4.951 1.00 0.00 C ATOM 401 O SER A 29 -7.675 -4.522 5.968 1.00 0.00 O ATOM 402 CB SER A 29 -10.212 -6.165 4.112 1.00 0.00 C ATOM 403 OG SER A 29 -11.280 -6.919 4.658 1.00 0.00 O ATOM 0 H SER A 29 -11.209 -3.923 3.871 1.00 0.00 H new ATOM 0 HA SER A 29 -10.080 -5.266 6.059 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.497 -5.781 3.133 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.347 -6.810 3.962 1.00 0.00 H new ATOM 0 HG SER A 29 -11.504 -7.655 4.051 1.00 0.00 H new ATOM 409 N HIS A 30 -7.801 -4.757 3.736 1.00 0.00 N ATOM 410 CA HIS A 30 -6.380 -4.521 3.517 1.00 0.00 C ATOM 411 C HIS A 30 -6.124 -4.076 2.079 1.00 0.00 C ATOM 412 O HIS A 30 -5.601 -4.838 1.266 1.00 0.00 O ATOM 413 CB HIS A 30 -5.583 -5.791 3.831 1.00 0.00 C ATOM 414 CG HIS A 30 -4.120 -5.679 3.529 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.201 -5.176 4.424 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.419 -6.015 2.421 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.997 -5.206 3.880 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.102 -5.711 2.665 1.00 0.00 N ATOM 0 H HIS A 30 -8.334 -4.935 2.885 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.053 -3.724 4.185 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.709 -6.036 4.886 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.000 -6.620 3.259 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.820 -6.442 1.514 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.083 -4.874 4.350 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.330 -5.853 2.013 1.00 0.00 H new ATOM 427 N TYR A 31 -6.501 -2.838 1.773 1.00 0.00 N ATOM 428 CA TYR A 31 -6.316 -2.292 0.433 1.00 0.00 C ATOM 429 C TYR A 31 -5.478 -1.019 0.471 1.00 0.00 C ATOM 430 O TYR A 31 -5.755 -0.103 1.246 1.00 0.00 O ATOM 431 CB TYR A 31 -7.673 -2.004 -0.213 1.00 0.00 C ATOM 432 CG TYR A 31 -8.553 -3.226 -0.346 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.565 -3.479 0.571 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.371 -4.127 -1.388 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.372 -4.596 0.454 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.174 -5.245 -1.512 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.172 -5.475 -0.590 1.00 0.00 C ATOM 438 OH TYR A 31 -10.973 -6.587 -0.710 1.00 0.00 O ATOM 0 H TYR A 31 -6.936 -2.195 2.434 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.785 -3.034 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.196 -1.253 0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.511 -1.574 -1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.724 -2.792 1.389 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.590 -3.951 -2.112 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.154 -4.779 1.176 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.020 -5.935 -2.328 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.702 -7.102 -1.499 1.00 0.00 H new ATOM 448 N CYS A 32 -4.453 -0.967 -0.374 1.00 0.00 N ATOM 449 CA CYS A 32 -3.572 0.194 -0.442 1.00 0.00 C ATOM 450 C CYS A 32 -4.362 1.459 -0.766 1.00 0.00 C ATOM 451 O CYS A 32 -5.141 1.490 -1.718 1.00 0.00 O ATOM 452 CB CYS A 32 -2.485 -0.025 -1.496 1.00 0.00 C ATOM 453 SG CYS A 32 -0.850 0.628 -1.025 1.00 0.00 S ATOM 0 H CYS A 32 -4.212 -1.717 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.103 0.320 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.395 -1.093 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.798 0.446 -2.428 1.00 0.00 H new ATOM 458 N THR A 33 -4.154 2.500 0.034 1.00 0.00 N ATOM 459 CA THR A 33 -4.847 3.767 -0.168 1.00 0.00 C ATOM 460 C THR A 33 -4.470 4.386 -1.510 1.00 0.00 C ATOM 461 O THR A 33 -5.264 5.104 -2.118 1.00 0.00 O ATOM 462 CB THR A 33 -4.515 4.739 0.966 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.211 5.268 0.808 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.591 4.106 2.339 1.00 0.00 C ATOM 0 H THR A 33 -3.512 2.491 0.827 1.00 0.00 H new ATOM 0 HA THR A 33 -5.919 3.570 -0.168 1.00 0.00 H new ATOM 0 HB THR A 33 -5.269 5.523 0.903 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.018 5.888 1.542 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.344 4.850 3.097 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.600 3.733 2.512 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.883 3.279 2.398 1.00 0.00 H new ATOM 472 N GLY A 34 -3.254 4.104 -1.966 1.00 0.00 N ATOM 473 CA GLY A 34 -2.794 4.642 -3.233 1.00 0.00 C ATOM 474 C GLY A 34 -2.312 6.075 -3.115 1.00 0.00 C ATOM 475 O GLY A 34 -2.348 6.831 -4.086 1.00 0.00 O ATOM 0 H GLY A 34 -2.579 3.513 -1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.985 4.020 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.604 4.593 -3.960 1.00 0.00 H new ATOM 479 N ARG A 35 -1.860 6.449 -1.922 1.00 0.00 N ATOM 480 CA ARG A 35 -1.369 7.801 -1.680 1.00 0.00 C ATOM 481 C ARG A 35 0.061 7.778 -1.153 1.00 0.00 C ATOM 482 O ARG A 35 0.895 8.592 -1.552 1.00 0.00 O ATOM 483 CB ARG A 35 -2.279 8.527 -0.687 1.00 0.00 C ATOM 484 CG ARG A 35 -2.352 10.028 -0.913 1.00 0.00 C ATOM 485 CD ARG A 35 -1.377 10.774 -0.016 1.00 0.00 C ATOM 486 NE ARG A 35 -1.765 12.170 0.173 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.120 13.017 0.971 1.00 0.00 C ATOM 488 NH1 ARG A 35 -0.056 12.616 1.655 1.00 0.00 N ATOM 489 NH2 ARG A 35 -1.539 14.270 1.085 1.00 0.00 N ATOM 0 H ARG A 35 -1.824 5.835 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.377 8.337 -2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.283 8.109 -0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.922 8.337 0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.131 10.251 -1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.366 10.377 -0.720 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.324 10.278 0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.379 10.731 -0.451 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.578 12.515 -0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.272 11.654 1.571 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.434 13.270 2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.356 14.584 0.561 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.045 14.919 1.697 1.00 0.00 H new ATOM 503 N SER A 36 0.338 6.842 -0.254 1.00 0.00 N ATOM 504 CA SER A 36 1.667 6.710 0.331 1.00 0.00 C ATOM 505 C SER A 36 2.250 5.328 0.056 1.00 0.00 C ATOM 506 O SER A 36 1.515 4.353 -0.100 1.00 0.00 O ATOM 507 CB SER A 36 1.611 6.962 1.839 1.00 0.00 C ATOM 508 OG SER A 36 0.371 6.541 2.380 1.00 0.00 O ATOM 0 H SER A 36 -0.341 6.162 0.087 1.00 0.00 H new ATOM 0 HA SER A 36 2.314 7.455 -0.131 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.425 6.430 2.330 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.757 8.023 2.039 1.00 0.00 H new ATOM 0 HG SER A 36 0.361 6.711 3.345 1.00 0.00 H new ATOM 514 N CYS A 37 3.575 5.251 0.000 1.00 0.00 N ATOM 515 CA CYS A 37 4.259 3.988 -0.255 1.00 0.00 C ATOM 516 C CYS A 37 4.199 3.073 0.966 1.00 0.00 C ATOM 517 O CYS A 37 4.354 1.858 0.848 1.00 0.00 O ATOM 518 CB CYS A 37 5.717 4.244 -0.642 1.00 0.00 C ATOM 519 SG CYS A 37 5.951 4.710 -2.388 1.00 0.00 S ATOM 0 H CYS A 37 4.198 6.049 0.128 1.00 0.00 H new ATOM 0 HA CYS A 37 3.750 3.491 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.116 5.036 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.300 3.346 -0.435 1.00 0.00 H new ATOM 524 N GLU A 38 3.974 3.663 2.138 1.00 0.00 N ATOM 525 CA GLU A 38 3.896 2.896 3.378 1.00 0.00 C ATOM 526 C GLU A 38 2.858 1.783 3.269 1.00 0.00 C ATOM 527 O GLU A 38 1.741 2.005 2.800 1.00 0.00 O ATOM 528 CB GLU A 38 3.551 3.818 4.549 1.00 0.00 C ATOM 529 CG GLU A 38 4.726 4.653 5.032 1.00 0.00 C ATOM 530 CD GLU A 38 5.402 4.057 6.252 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.941 4.832 7.069 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.391 2.816 6.390 1.00 0.00 O ATOM 0 H GLU A 38 3.843 4.668 2.254 1.00 0.00 H new ATOM 0 HA GLU A 38 4.870 2.440 3.555 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.741 4.484 4.250 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.179 3.216 5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.455 4.748 4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.379 5.659 5.268 1.00 0.00 H new ATOM 539 N CYS A 39 3.235 0.586 3.705 1.00 0.00 N ATOM 540 CA CYS A 39 2.337 -0.563 3.656 1.00 0.00 C ATOM 541 C CYS A 39 2.315 -1.295 4.997 1.00 0.00 C ATOM 542 O CYS A 39 3.129 -2.186 5.239 1.00 0.00 O ATOM 543 CB CYS A 39 2.767 -1.524 2.545 1.00 0.00 C ATOM 544 SG CYS A 39 1.726 -3.014 2.405 1.00 0.00 S ATOM 0 H CYS A 39 4.155 0.386 4.096 1.00 0.00 H new ATOM 0 HA CYS A 39 1.332 -0.199 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.752 -0.992 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.798 -1.830 2.723 1.00 0.00 H new ATOM 549 N PRO A 40 1.376 -0.930 5.888 1.00 0.00 N ATOM 550 CA PRO A 40 1.252 -1.560 7.206 1.00 0.00 C ATOM 551 C PRO A 40 1.258 -3.083 7.124 1.00 0.00 C ATOM 552 O PRO A 40 0.540 -3.674 6.318 1.00 0.00 O ATOM 553 CB PRO A 40 -0.101 -1.057 7.711 1.00 0.00 C ATOM 554 CG PRO A 40 -0.293 0.253 7.029 1.00 0.00 C ATOM 555 CD PRO A 40 0.362 0.122 5.680 1.00 0.00 C ATOM 0 HA PRO A 40 2.087 -1.308 7.859 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.901 -1.754 7.463 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.102 -0.944 8.795 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.353 0.487 6.927 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.158 1.062 7.604 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.357 -0.160 4.911 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.817 1.060 5.362 1.00 0.00 H new ATOM 563 N SER A 41 2.076 -3.713 7.961 1.00 0.00 N ATOM 564 CA SER A 41 2.179 -5.168 7.981 1.00 0.00 C ATOM 565 C SER A 41 0.827 -5.809 8.277 1.00 0.00 C ATOM 566 O SER A 41 0.531 -6.903 7.799 1.00 0.00 O ATOM 567 CB SER A 41 3.205 -5.612 9.025 1.00 0.00 C ATOM 568 OG SER A 41 4.128 -4.575 9.308 1.00 0.00 O ATOM 0 H SER A 41 2.677 -3.239 8.635 1.00 0.00 H new ATOM 0 HA SER A 41 2.506 -5.496 6.994 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.692 -5.906 9.941 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.740 -6.490 8.663 1.00 0.00 H new ATOM 0 HG SER A 41 4.772 -4.884 9.979 1.00 0.00 H new ATOM 574 N TYR A 42 0.010 -5.120 9.068 1.00 0.00 N ATOM 575 CA TYR A 42 -1.312 -5.622 9.429 1.00 0.00 C ATOM 576 C TYR A 42 -2.141 -5.934 8.182 1.00 0.00 C ATOM 577 O TYR A 42 -2.576 -5.024 7.476 1.00 0.00 O ATOM 578 CB TYR A 42 -2.047 -4.598 10.296 1.00 0.00 C ATOM 579 CG TYR A 42 -2.979 -5.221 11.311 1.00 0.00 C ATOM 580 CD1 TYR A 42 -3.023 -4.755 12.619 1.00 0.00 C ATOM 581 CD2 TYR A 42 -3.813 -6.275 10.962 1.00 0.00 C ATOM 582 CE1 TYR A 42 -3.873 -5.322 13.550 1.00 0.00 C ATOM 583 CE2 TYR A 42 -4.666 -6.846 11.887 1.00 0.00 C ATOM 584 CZ TYR A 42 -4.692 -6.366 13.179 1.00 0.00 C ATOM 585 OH TYR A 42 -5.540 -6.933 14.103 1.00 0.00 O ATOM 0 H TYR A 42 0.240 -4.212 9.472 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.179 -6.544 9.994 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.314 -3.983 10.818 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.619 -3.932 9.650 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.383 -3.937 12.913 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.795 -6.655 9.951 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.895 -4.949 14.563 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.309 -7.664 11.599 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.049 -7.656 13.680 1.00 0.00 H new