USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 17 MET CE :methyl -176:sc= -1.77 (180deg=-1.83) USER MOD Set 1.2: B 21 THR OG1 : rot 73:sc= 0.151 USER MOD Set 2.1: A 18 THR OG1 : rot -7:sc= 1.14 USER MOD Set 2.2: B 5 TYR OH : rot -25:sc= 0.574 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -72:sc= 0.299 USER MOD Single : A 21 SER OG : rot 93:sc= 1.22 USER MOD Single : B 25 SER OG : rot -131:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.407 -12.566 1.264 1.00 0.00 N ATOM 62 CA TYR B 5 2.736 -11.743 2.252 1.00 0.00 C ATOM 63 C TYR B 5 1.883 -10.695 1.541 1.00 0.00 C ATOM 64 O TYR B 5 2.295 -10.131 0.521 1.00 0.00 O ATOM 65 CB TYR B 5 3.758 -11.081 3.195 1.00 0.00 C ATOM 66 CG TYR B 5 4.386 -9.814 2.652 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.535 -9.856 1.869 1.00 0.00 C ATOM 68 CD2 TYR B 5 3.825 -8.574 2.927 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.101 -8.696 1.373 1.00 0.00 C ATOM 70 CE2 TYR B 5 4.384 -7.414 2.436 1.00 0.00 C ATOM 71 CZ TYR B 5 5.518 -7.479 1.661 1.00 0.00 C ATOM 72 OH TYR B 5 6.064 -6.318 1.165 1.00 0.00 O ATOM 0 HA TYR B 5 2.087 -12.370 2.863 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.266 -10.851 4.140 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.549 -11.798 3.414 1.00 0.00 H new ATOM 0 HD1 TYR B 5 5.992 -10.809 1.645 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.935 -8.518 3.536 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.992 -8.742 0.765 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.933 -6.458 2.659 1.00 0.00 H new ATOM 0 HH TYR B 5 7.018 -6.455 0.987 1.00 0.00 H new ATOM 82 N GLY B 6 0.694 -10.451 2.063 1.00 0.00 N ATOM 83 CA GLY B 6 -0.199 -9.487 1.459 1.00 0.00 C ATOM 84 C GLY B 6 -1.282 -9.054 2.418 1.00 0.00 C ATOM 85 O GLY B 6 -1.674 -9.816 3.301 1.00 0.00 O ATOM 0 H GLY B 6 0.329 -10.906 2.900 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.371 -8.616 1.135 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.653 -9.920 0.568 1.00 0.00 H new ATOM 89 N VAL B 7 -1.755 -7.828 2.261 1.00 0.00 N ATOM 90 CA VAL B 7 -2.788 -7.294 3.130 1.00 0.00 C ATOM 91 C VAL B 7 -3.657 -6.300 2.369 1.00 0.00 C ATOM 92 O VAL B 7 -3.172 -5.576 1.502 1.00 0.00 O ATOM 93 CB VAL B 7 -2.175 -6.625 4.384 1.00 0.00 C ATOM 94 CG1 VAL B 7 -1.211 -5.512 3.999 1.00 0.00 C ATOM 95 CG2 VAL B 7 -3.258 -6.103 5.319 1.00 0.00 C ATOM 0 H VAL B 7 -1.438 -7.183 1.537 1.00 0.00 H new ATOM 0 HA VAL B 7 -3.411 -8.124 3.463 1.00 0.00 H new ATOM 0 HB VAL B 7 -1.611 -7.389 4.919 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.797 -5.061 4.901 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.403 -5.924 3.395 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.742 -4.753 3.425 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.794 -5.639 6.190 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.866 -5.365 4.795 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.890 -6.931 5.642 1.00 0.00 H new ATOM 105 N ARG B 8 -4.940 -6.283 2.696 1.00 0.00 N ATOM 106 CA ARG B 8 -5.882 -5.381 2.052 1.00 0.00 C ATOM 107 C ARG B 8 -5.785 -3.998 2.681 1.00 0.00 C ATOM 108 O ARG B 8 -5.971 -3.845 3.889 1.00 0.00 O ATOM 109 CB ARG B 8 -7.304 -5.937 2.160 1.00 0.00 C ATOM 110 CG ARG B 8 -7.500 -7.207 1.349 1.00 0.00 C ATOM 111 CD ARG B 8 -8.898 -7.783 1.510 1.00 0.00 C ATOM 112 NE ARG B 8 -9.168 -8.826 0.515 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.562 -10.017 0.478 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.748 -10.392 1.461 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.783 -10.836 -0.542 1.00 0.00 N ATOM 0 H ARG B 8 -5.354 -6.886 3.407 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.633 -5.295 0.994 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.532 -6.140 3.206 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.012 -5.181 1.821 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.316 -6.995 0.296 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.765 -7.950 1.658 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.009 -8.197 2.512 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.635 -6.986 1.412 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.868 -8.629 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.582 -9.769 2.251 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.290 -11.303 1.424 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.413 -10.556 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.323 -11.746 -0.575 1.00 0.00 H new ATOM 129 N LEU B 9 -5.457 -3.006 1.868 1.00 0.00 N ATOM 130 CA LEU B 9 -5.293 -1.644 2.356 1.00 0.00 C ATOM 131 C LEU B 9 -6.160 -0.663 1.577 1.00 0.00 C ATOM 132 O LEU B 9 -6.163 -0.664 0.347 1.00 0.00 O ATOM 133 CB LEU B 9 -3.824 -1.232 2.236 1.00 0.00 C ATOM 134 CG LEU B 9 -2.827 -2.169 2.917 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.404 -1.785 2.557 1.00 0.00 C ATOM 136 CD2 LEU B 9 -3.023 -2.143 4.424 1.00 0.00 C ATOM 0 H LEU B 9 -5.299 -3.118 0.867 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.607 -1.619 3.400 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.568 -1.162 1.179 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.708 -0.234 2.659 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.007 -3.184 2.562 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.708 -2.463 3.051 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.271 -1.852 1.477 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.209 -0.764 2.884 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.306 -2.815 4.896 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.868 -1.129 4.794 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -4.036 -2.466 4.665 1.00 0.00 H new ATOM 148 N CYS B 10 -6.879 0.180 2.307 1.00 0.00 N ATOM 149 CA CYS B 10 -7.743 1.187 1.705 1.00 0.00 C ATOM 150 C CYS B 10 -7.909 2.402 2.609 1.00 0.00 C ATOM 151 O CYS B 10 -7.596 2.355 3.803 1.00 0.00 O ATOM 152 CB CYS B 10 -9.110 0.602 1.341 1.00 0.00 C ATOM 153 SG CYS B 10 -9.209 -0.022 -0.365 1.00 0.00 S ATOM 0 H CYS B 10 -6.880 0.185 3.327 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.255 1.516 0.788 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.342 -0.210 2.029 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -9.872 1.368 1.483 1.00 0.00 H new ATOM 158 N GLY B 11 -8.392 3.489 2.022 1.00 0.00 N ATOM 159 CA GLY B 11 -8.601 4.715 2.760 1.00 0.00 C ATOM 160 C GLY B 11 -7.340 5.241 3.409 1.00 0.00 C ATOM 161 O GLY B 11 -6.265 5.224 2.808 1.00 0.00 O ATOM 0 H GLY B 11 -8.645 3.541 1.035 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.999 5.474 2.086 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.354 4.545 3.529 1.00 0.00 H new ATOM 165 N ARG B 12 -7.479 5.697 4.644 1.00 0.00 N ATOM 166 CA ARG B 12 -6.359 6.233 5.404 1.00 0.00 C ATOM 167 C ARG B 12 -5.334 5.142 5.673 1.00 0.00 C ATOM 168 O ARG B 12 -4.140 5.412 5.769 1.00 0.00 O ATOM 169 CB ARG B 12 -6.818 6.825 6.749 1.00 0.00 C ATOM 170 CG ARG B 12 -8.162 7.545 6.719 1.00 0.00 C ATOM 171 CD ARG B 12 -9.325 6.560 6.803 1.00 0.00 C ATOM 172 NE ARG B 12 -9.134 5.589 7.878 1.00 0.00 N ATOM 173 CZ ARG B 12 -9.352 5.838 9.170 1.00 0.00 C ATOM 174 NH1 ARG B 12 -9.913 6.983 9.552 1.00 0.00 N ATOM 175 NH2 ARG B 12 -9.014 4.933 10.075 1.00 0.00 N ATOM 0 H ARG B 12 -8.367 5.706 5.146 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.913 7.027 4.805 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -6.872 6.020 7.482 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.058 7.524 7.098 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.218 8.248 7.550 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.243 8.128 5.802 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -10.254 7.107 6.967 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -9.427 6.036 5.853 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.811 4.656 7.623 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -10.180 7.678 8.855 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -10.076 7.166 10.542 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -8.590 4.053 9.782 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -9.177 5.116 11.065 1.00 0.00 H new ATOM 189 N GLU B 13 -5.821 3.913 5.798 1.00 0.00 N ATOM 190 CA GLU B 13 -4.975 2.764 6.069 1.00 0.00 C ATOM 191 C GLU B 13 -3.984 2.561 4.934 1.00 0.00 C ATOM 192 O GLU B 13 -2.794 2.344 5.161 1.00 0.00 O ATOM 193 CB GLU B 13 -5.837 1.511 6.230 1.00 0.00 C ATOM 194 CG GLU B 13 -6.668 1.453 7.514 1.00 0.00 C ATOM 195 CD GLU B 13 -7.519 2.692 7.763 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.214 3.157 6.829 1.00 0.00 O ATOM 197 OE2 GLU B 13 -7.500 3.204 8.898 1.00 0.00 O ATOM 0 H GLU B 13 -6.812 3.688 5.714 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.424 2.944 6.992 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.511 1.441 5.376 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.188 0.636 6.196 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.320 0.580 7.473 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.998 1.310 8.361 1.00 0.00 H new ATOM 204 N PHE B 14 -4.492 2.652 3.710 1.00 0.00 N ATOM 205 CA PHE B 14 -3.667 2.491 2.522 1.00 0.00 C ATOM 206 C PHE B 14 -2.575 3.550 2.495 1.00 0.00 C ATOM 207 O PHE B 14 -1.392 3.232 2.389 1.00 0.00 O ATOM 208 CB PHE B 14 -4.528 2.603 1.263 1.00 0.00 C ATOM 209 CG PHE B 14 -3.768 2.372 -0.010 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.099 1.179 -0.227 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.721 3.349 -0.991 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.398 0.963 -1.396 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.021 3.139 -2.162 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.358 1.944 -2.364 1.00 0.00 C ATOM 0 H PHE B 14 -5.476 2.837 3.516 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.205 1.504 2.550 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.343 1.882 1.325 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -4.981 3.594 1.230 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.126 0.408 0.528 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.238 4.285 -0.838 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.882 0.027 -1.552 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -2.992 3.908 -2.920 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.809 1.778 -3.279 1.00 0.00 H new ATOM 224 N ILE B 15 -2.984 4.808 2.607 1.00 0.00 N ATOM 225 CA ILE B 15 -2.044 5.923 2.602 1.00 0.00 C ATOM 226 C ILE B 15 -1.041 5.790 3.744 1.00 0.00 C ATOM 227 O ILE B 15 0.157 6.016 3.561 1.00 0.00 O ATOM 228 CB ILE B 15 -2.772 7.292 2.703 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.376 7.699 1.351 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.831 8.384 3.197 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.553 6.857 0.908 1.00 0.00 C ATOM 0 H ILE B 15 -3.962 5.082 2.703 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.513 5.889 1.651 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.579 7.175 3.426 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.692 8.741 1.408 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.599 7.643 0.589 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.370 9.329 3.257 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.453 8.119 4.184 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -0.996 8.486 2.504 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.915 7.216 -0.056 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.241 5.817 0.814 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -5.352 6.931 1.646 1.00 0.00 H new ATOM 243 N ARG B 16 -1.528 5.421 4.922 1.00 0.00 N ATOM 244 CA ARG B 16 -0.665 5.272 6.082 1.00 0.00 C ATOM 245 C ARG B 16 0.377 4.185 5.852 1.00 0.00 C ATOM 246 O ARG B 16 1.553 4.388 6.133 1.00 0.00 O ATOM 247 CB ARG B 16 -1.490 4.946 7.328 1.00 0.00 C ATOM 248 CG ARG B 16 -0.719 5.075 8.635 1.00 0.00 C ATOM 249 CD ARG B 16 -0.557 6.527 9.077 1.00 0.00 C ATOM 250 NE ARG B 16 0.221 7.331 8.130 1.00 0.00 N ATOM 251 CZ ARG B 16 0.656 8.572 8.382 1.00 0.00 C ATOM 252 NH1 ARG B 16 0.405 9.150 9.551 1.00 0.00 N ATOM 253 NH2 ARG B 16 1.343 9.237 7.466 1.00 0.00 N ATOM 0 H ARG B 16 -2.513 5.221 5.097 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.149 6.219 6.237 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.355 5.609 7.362 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.871 3.928 7.242 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.237 4.517 9.415 1.00 0.00 H new ATOM 0 HG3 ARG B 16 0.266 4.622 8.519 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.543 6.975 9.201 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.070 6.552 10.052 1.00 0.00 H new ATOM 0 HE ARG B 16 0.445 6.920 7.224 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -0.123 8.648 10.265 1.00 0.00 H new ATOM 0 HH12 ARG B 16 0.740 10.096 9.735 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.543 8.804 6.564 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.672 10.182 7.662 1.00 0.00 H new ATOM 267 N ALA B 17 -0.063 3.044 5.346 1.00 0.00 N ATOM 268 CA ALA B 17 0.831 1.917 5.081 1.00 0.00 C ATOM 269 C ALA B 17 1.896 2.273 4.045 1.00 0.00 C ATOM 270 O ALA B 17 3.054 1.867 4.173 1.00 0.00 O ATOM 271 CB ALA B 17 0.034 0.707 4.630 1.00 0.00 C ATOM 0 H ALA B 17 -1.039 2.869 5.108 1.00 0.00 H new ATOM 0 HA ALA B 17 1.346 1.676 6.011 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.712 -0.124 4.436 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.672 0.425 5.411 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.512 0.950 3.718 1.00 0.00 H new ATOM 277 N VAL B 18 1.512 3.042 3.032 1.00 0.00 N ATOM 278 CA VAL B 18 2.449 3.457 1.995 1.00 0.00 C ATOM 279 C VAL B 18 3.504 4.358 2.604 1.00 0.00 C ATOM 280 O VAL B 18 4.696 4.229 2.325 1.00 0.00 O ATOM 281 CB VAL B 18 1.738 4.207 0.842 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.743 4.716 -0.180 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.708 3.316 0.169 1.00 0.00 C ATOM 0 H VAL B 18 0.561 3.390 2.907 1.00 0.00 H new ATOM 0 HA VAL B 18 2.907 2.560 1.579 1.00 0.00 H new ATOM 0 HB VAL B 18 1.223 5.065 1.274 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.217 5.239 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.439 5.400 0.304 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.294 3.874 -0.599 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.223 3.866 -0.637 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.201 2.434 -0.239 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.040 3.008 0.900 1.00 0.00 H new ATOM 293 N ILE B 19 3.053 5.261 3.455 1.00 0.00 N ATOM 294 CA ILE B 19 3.949 6.190 4.127 1.00 0.00 C ATOM 295 C ILE B 19 4.796 5.458 5.158 1.00 0.00 C ATOM 296 O ILE B 19 5.970 5.776 5.347 1.00 0.00 O ATOM 297 CB ILE B 19 3.185 7.354 4.781 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.374 8.108 3.721 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.145 8.300 5.489 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.077 8.237 2.388 1.00 0.00 C ATOM 0 H ILE B 19 2.069 5.373 3.699 1.00 0.00 H new ATOM 0 HA ILE B 19 4.606 6.619 3.370 1.00 0.00 H new ATOM 0 HB ILE B 19 2.501 6.946 5.526 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.424 7.595 3.571 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.142 9.105 4.096 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.583 9.115 5.944 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.687 7.756 6.263 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.854 8.706 4.767 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.440 8.782 1.692 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.014 8.778 2.522 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.285 7.244 1.989 1.00 0.00 H new ATOM 312 N PHE B 20 4.202 4.455 5.791 1.00 0.00 N ATOM 313 CA PHE B 20 4.905 3.637 6.771 1.00 0.00 C ATOM 314 C PHE B 20 6.106 2.991 6.100 1.00 0.00 C ATOM 315 O PHE B 20 7.217 3.011 6.625 1.00 0.00 O ATOM 316 CB PHE B 20 3.972 2.556 7.328 1.00 0.00 C ATOM 317 CG PHE B 20 3.473 2.833 8.716 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.077 4.105 9.093 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.400 1.810 9.646 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.617 4.352 10.373 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.943 2.049 10.927 1.00 0.00 C ATOM 322 CZ PHE B 20 2.551 3.322 11.290 1.00 0.00 C ATOM 0 H PHE B 20 3.229 4.187 5.642 1.00 0.00 H new ATOM 0 HA PHE B 20 5.237 4.264 7.598 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.117 2.450 6.660 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.498 1.601 7.326 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.128 4.914 8.379 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.704 0.812 9.366 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.310 5.348 10.655 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.892 1.242 11.643 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.193 3.512 12.291 1.00 0.00 H new ATOM 332 N THR B 21 5.862 2.456 4.912 1.00 0.00 N ATOM 333 CA THR B 21 6.899 1.828 4.113 1.00 0.00 C ATOM 334 C THR B 21 7.886 2.884 3.613 1.00 0.00 C ATOM 335 O THR B 21 9.087 2.641 3.516 1.00 0.00 O ATOM 336 CB THR B 21 6.276 1.087 2.916 1.00 0.00 C ATOM 337 OG1 THR B 21 5.275 0.170 3.384 1.00 0.00 O ATOM 338 CG2 THR B 21 7.339 0.335 2.132 1.00 0.00 C ATOM 0 H THR B 21 4.939 2.446 4.477 1.00 0.00 H new ATOM 0 HA THR B 21 7.431 1.108 4.735 1.00 0.00 H new ATOM 0 HB THR B 21 5.818 1.822 2.254 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.483 0.670 3.674 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.875 -0.181 1.291 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.083 1.039 1.760 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.823 -0.394 2.782 1.00 0.00 H new ATOM 346 N CYS B 22 7.350 4.062 3.308 1.00 0.00 N ATOM 347 CA CYS B 22 8.143 5.187 2.823 1.00 0.00 C ATOM 348 C CYS B 22 9.109 5.673 3.904 1.00 0.00 C ATOM 349 O CYS B 22 10.095 6.348 3.616 1.00 0.00 O ATOM 350 CB CYS B 22 7.217 6.335 2.408 1.00 0.00 C ATOM 351 SG CYS B 22 7.908 7.442 1.137 1.00 0.00 S ATOM 0 H CYS B 22 6.354 4.264 3.390 1.00 0.00 H new ATOM 0 HA CYS B 22 8.722 4.855 1.961 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.282 5.915 2.036 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.972 6.925 3.291 1.00 0.00 H new ATOM 356 N GLY B 23 8.804 5.330 5.152 1.00 0.00 N ATOM 357 CA GLY B 23 9.635 5.735 6.265 1.00 0.00 C ATOM 358 C GLY B 23 9.279 7.117 6.773 1.00 0.00 C ATOM 359 O GLY B 23 10.130 7.826 7.303 1.00 0.00 O ATOM 0 H GLY B 23 7.989 4.774 5.411 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.530 5.014 7.076 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.681 5.721 5.959 1.00 0.00 H new ATOM 363 N GLY B 24 8.008 7.487 6.624 1.00 0.00 N ATOM 364 CA GLY B 24 7.549 8.786 7.086 1.00 0.00 C ATOM 365 C GLY B 24 8.240 9.938 6.381 1.00 0.00 C ATOM 366 O GLY B 24 8.810 10.812 7.033 1.00 0.00 O ATOM 0 H GLY B 24 7.288 6.909 6.191 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.473 8.863 6.929 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.721 8.867 8.159 1.00 0.00 H new ATOM 370 N SER B 25 8.197 9.927 5.053 1.00 0.00 N ATOM 371 CA SER B 25 8.829 10.963 4.244 1.00 0.00 C ATOM 372 C SER B 25 8.373 12.367 4.652 1.00 0.00 C ATOM 373 O SER B 25 9.199 13.228 4.959 1.00 0.00 O ATOM 374 CB SER B 25 8.526 10.706 2.767 1.00 0.00 C ATOM 375 OG SER B 25 7.194 10.242 2.596 1.00 0.00 O ATOM 0 H SER B 25 7.726 9.204 4.509 1.00 0.00 H new ATOM 0 HA SER B 25 9.905 10.919 4.411 1.00 0.00 H new ATOM 0 HB2 SER B 25 8.672 11.623 2.197 1.00 0.00 H new ATOM 0 HB3 SER B 25 9.225 9.970 2.371 1.00 0.00 H new ATOM 0 HG SER B 25 7.196 9.444 2.027 1.00 0.00 H new ATOM 381 N ARG B 26 7.063 12.593 4.667 1.00 0.00 N ATOM 382 CA ARG B 26 6.523 13.893 5.051 1.00 0.00 C ATOM 383 C ARG B 26 5.013 13.835 5.192 1.00 0.00 C ATOM 384 O ARG B 26 4.285 14.642 4.614 1.00 0.00 O ATOM 385 CB ARG B 26 6.901 14.965 4.037 1.00 0.00 C ATOM 386 CG ARG B 26 7.356 16.287 4.658 1.00 0.00 C ATOM 387 CD ARG B 26 6.374 16.807 5.705 1.00 0.00 C ATOM 388 NE ARG B 26 6.551 16.154 7.008 1.00 0.00 N ATOM 389 CZ ARG B 26 5.544 15.723 7.775 1.00 0.00 C ATOM 390 NH1 ARG B 26 4.287 15.897 7.391 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.794 15.108 8.924 1.00 0.00 N ATOM 0 H ARG B 26 6.359 11.897 4.419 1.00 0.00 H new ATOM 0 HA ARG B 26 6.958 14.153 6.016 1.00 0.00 H new ATOM 0 HB2 ARG B 26 7.699 14.582 3.401 1.00 0.00 H new ATOM 0 HB3 ARG B 26 6.044 15.156 3.392 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.335 16.151 5.118 1.00 0.00 H new ATOM 0 HG3 ARG B 26 7.474 17.033 3.872 1.00 0.00 H new ATOM 0 HD2 ARG B 26 6.505 17.883 5.820 1.00 0.00 H new ATOM 0 HD3 ARG B 26 5.354 16.645 5.356 1.00 0.00 H new ATOM 0 HE ARG B 26 7.503 16.021 7.350 1.00 0.00 H new ATOM 0 HH11 ARG B 26 4.084 16.362 6.506 1.00 0.00 H new ATOM 0 HH12 ARG B 26 3.523 15.566 7.980 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.758 14.962 9.225 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.023 14.781 9.506 1.00 0.00 H new ATOM 405 N TRP B 27 4.560 12.895 5.985 1.00 0.00 N ATOM 406 CA TRP B 27 3.135 12.731 6.244 1.00 0.00 C ATOM 407 C TRP B 27 2.884 12.621 7.745 1.00 0.00 C ATOM 408 O TRP B 27 2.296 11.603 8.178 1.00 0.00 O ATOM 409 CB TRP B 27 2.580 11.494 5.535 1.00 0.00 C ATOM 410 CG TRP B 27 2.644 11.545 4.037 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.765 11.543 3.255 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.530 11.596 3.140 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.415 11.577 1.930 1.00 0.00 N ATOM 414 CE2 TRP B 27 2.049 11.613 1.832 1.00 0.00 C ATOM 415 CE3 TRP B 27 0.144 11.625 3.316 1.00 0.00 C ATOM 416 CZ2 TRP B 27 1.229 11.655 0.709 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.668 11.670 2.199 1.00 0.00 C ATOM 418 CH2 TRP B 27 -0.123 11.683 0.909 1.00 0.00 C ATOM 419 OXT TRP B 27 3.294 13.547 8.482 1.00 0.00 O ATOM 0 H TRP B 27 5.156 12.223 6.469 1.00 0.00 H new ATOM 0 HA TRP B 27 2.620 13.609 5.853 1.00 0.00 H new ATOM 0 HB2 TRP B 27 3.131 10.618 5.878 1.00 0.00 H new ATOM 0 HB3 TRP B 27 1.541 11.356 5.836 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.779 11.518 3.627 1.00 0.00 H new ATOM 0 HE1 TRP B 27 4.066 11.576 1.145 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.285 11.612 4.307 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 1.646 11.665 -0.287 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -1.741 11.696 2.323 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -0.784 11.716 0.055 1.00 0.00 H new ATOM 445 N ASP A 5 -3.505 -3.291 -9.699 1.00 0.00 N ATOM 446 CA ASP A 5 -3.398 -4.382 -8.737 1.00 0.00 C ATOM 447 C ASP A 5 -2.821 -3.888 -7.411 1.00 0.00 C ATOM 448 O ASP A 5 -3.192 -4.369 -6.340 1.00 0.00 O ATOM 449 CB ASP A 5 -2.566 -5.527 -9.323 1.00 0.00 C ATOM 450 CG ASP A 5 -1.560 -6.112 -8.345 1.00 0.00 C ATOM 451 OD1 ASP A 5 -0.473 -5.519 -8.182 1.00 0.00 O ATOM 452 OD2 ASP A 5 -1.855 -7.163 -7.734 1.00 0.00 O ATOM 0 HA ASP A 5 -4.398 -4.764 -8.531 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.237 -6.318 -9.657 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.036 -5.165 -10.204 1.00 0.00 H new ATOM 457 N LEU A 6 -1.920 -2.919 -7.494 1.00 0.00 N ATOM 458 CA LEU A 6 -1.288 -2.354 -6.311 1.00 0.00 C ATOM 459 C LEU A 6 -2.288 -1.595 -5.434 1.00 0.00 C ATOM 460 O LEU A 6 -2.448 -1.909 -4.262 1.00 0.00 O ATOM 461 CB LEU A 6 -0.140 -1.429 -6.732 1.00 0.00 C ATOM 462 CG LEU A 6 0.506 -0.615 -5.605 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.952 -1.521 -4.471 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.685 0.181 -6.142 1.00 0.00 C ATOM 0 H LEU A 6 -1.609 -2.506 -8.374 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.896 -3.178 -5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.633 -2.033 -7.208 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.514 -0.737 -7.487 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.238 0.079 -5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.407 -0.921 -3.683 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.089 -2.053 -4.069 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.680 -2.241 -4.845 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.136 0.755 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.426 -0.502 -6.558 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.340 0.861 -6.921 1.00 0.00 H new ATOM 476 N GLN A 7 -2.939 -0.587 -5.994 1.00 0.00 N ATOM 477 CA GLN A 7 -3.892 0.214 -5.231 1.00 0.00 C ATOM 478 C GLN A 7 -5.312 -0.344 -5.313 1.00 0.00 C ATOM 479 O GLN A 7 -5.912 -0.713 -4.303 1.00 0.00 O ATOM 480 CB GLN A 7 -3.864 1.659 -5.739 1.00 0.00 C ATOM 481 CG GLN A 7 -4.884 2.567 -5.071 1.00 0.00 C ATOM 482 CD GLN A 7 -4.755 4.010 -5.515 1.00 0.00 C ATOM 483 OE1 GLN A 7 -3.736 4.655 -5.282 1.00 0.00 O ATOM 484 NE2 GLN A 7 -5.788 4.527 -6.160 1.00 0.00 N ATOM 0 H GLN A 7 -2.828 -0.303 -6.967 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.594 0.180 -4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.867 2.070 -5.580 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.041 1.659 -6.814 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.888 2.209 -5.298 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.762 2.511 -3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.617 3.959 -6.334 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.756 5.494 -6.483 1.00 0.00 H new ATOM 493 N THR A 8 -5.837 -0.376 -6.524 1.00 0.00 N ATOM 494 CA THR A 8 -7.188 -0.848 -6.800 1.00 0.00 C ATOM 495 C THR A 8 -7.459 -2.265 -6.271 1.00 0.00 C ATOM 496 O THR A 8 -8.446 -2.497 -5.573 1.00 0.00 O ATOM 497 CB THR A 8 -7.420 -0.820 -8.324 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.258 0.519 -8.815 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.788 -1.350 -8.709 1.00 0.00 C ATOM 0 H THR A 8 -5.333 -0.072 -7.357 1.00 0.00 H new ATOM 0 HA THR A 8 -7.876 -0.183 -6.278 1.00 0.00 H new ATOM 0 HB THR A 8 -6.679 -1.476 -8.780 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.405 0.532 -9.784 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.902 -1.309 -9.792 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.886 -2.382 -8.372 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.560 -0.740 -8.240 1.00 0.00 H new ATOM 507 N LEU A 9 -6.603 -3.207 -6.632 1.00 0.00 N ATOM 508 CA LEU A 9 -6.780 -4.597 -6.229 1.00 0.00 C ATOM 509 C LEU A 9 -6.335 -4.861 -4.793 1.00 0.00 C ATOM 510 O LEU A 9 -6.549 -5.953 -4.277 1.00 0.00 O ATOM 511 CB LEU A 9 -6.029 -5.522 -7.190 1.00 0.00 C ATOM 512 CG LEU A 9 -6.369 -7.010 -7.078 1.00 0.00 C ATOM 513 CD1 LEU A 9 -7.821 -7.256 -7.462 1.00 0.00 C ATOM 514 CD2 LEU A 9 -5.436 -7.831 -7.952 1.00 0.00 C ATOM 0 H LEU A 9 -5.776 -3.036 -7.205 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.849 -4.805 -6.272 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.231 -5.197 -8.211 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.959 -5.399 -7.023 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.234 -7.321 -6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.045 -8.319 -7.376 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.474 -6.693 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.985 -6.932 -8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.689 -8.887 -7.863 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.542 -7.519 -8.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.406 -7.676 -7.630 1.00 0.00 H new ATOM 526 N CYS A 10 -5.726 -3.881 -4.138 1.00 0.00 N ATOM 527 CA CYS A 10 -5.280 -4.083 -2.762 1.00 0.00 C ATOM 528 C CYS A 10 -6.479 -4.328 -1.848 1.00 0.00 C ATOM 529 O CYS A 10 -6.411 -5.131 -0.921 1.00 0.00 O ATOM 530 CB CYS A 10 -4.458 -2.901 -2.241 1.00 0.00 C ATOM 531 SG CYS A 10 -3.553 -3.280 -0.704 1.00 0.00 S ATOM 0 H CYS A 10 -5.532 -2.957 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.633 -4.960 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.747 -2.595 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.122 -2.054 -2.065 1.00 0.00 H new ATOM 536 N CYS A 11 -7.578 -3.641 -2.123 1.00 0.00 N ATOM 537 CA CYS A 11 -8.792 -3.792 -1.332 1.00 0.00 C ATOM 538 C CYS A 11 -9.452 -5.143 -1.597 1.00 0.00 C ATOM 539 O CYS A 11 -9.921 -5.812 -0.679 1.00 0.00 O ATOM 540 CB CYS A 11 -9.778 -2.673 -1.664 1.00 0.00 C ATOM 541 SG CYS A 11 -10.326 -1.706 -0.223 1.00 0.00 S ATOM 0 H CYS A 11 -7.655 -2.972 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.517 -3.737 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.315 -1.999 -2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.652 -3.107 -2.149 1.00 0.00 H new ATOM 546 N THR A 12 -9.508 -5.523 -2.866 1.00 0.00 N ATOM 547 CA THR A 12 -10.135 -6.774 -3.270 1.00 0.00 C ATOM 548 C THR A 12 -9.282 -7.993 -2.919 1.00 0.00 C ATOM 549 O THR A 12 -9.788 -8.978 -2.375 1.00 0.00 O ATOM 550 CB THR A 12 -10.409 -6.768 -4.783 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.959 -5.501 -5.166 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.374 -7.881 -5.170 1.00 0.00 C ATOM 0 H THR A 12 -9.124 -4.979 -3.638 1.00 0.00 H new ATOM 0 HA THR A 12 -11.072 -6.850 -2.718 1.00 0.00 H new ATOM 0 HB THR A 12 -9.466 -6.936 -5.303 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.132 -5.497 -6.131 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.550 -7.853 -6.245 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.945 -8.845 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.319 -7.742 -4.644 1.00 0.00 H new ATOM 560 N ASP A 13 -7.997 -7.932 -3.245 1.00 0.00 N ATOM 561 CA ASP A 13 -7.085 -9.039 -2.987 1.00 0.00 C ATOM 562 C ASP A 13 -6.025 -8.666 -1.953 1.00 0.00 C ATOM 563 O ASP A 13 -6.002 -9.216 -0.853 1.00 0.00 O ATOM 564 CB ASP A 13 -6.424 -9.469 -4.299 1.00 0.00 C ATOM 565 CG ASP A 13 -5.312 -10.476 -4.101 1.00 0.00 C ATOM 566 OD1 ASP A 13 -5.579 -11.566 -3.557 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.169 -10.173 -4.507 1.00 0.00 O ATOM 0 H ASP A 13 -7.562 -7.124 -3.690 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.660 -9.870 -2.577 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.180 -9.897 -4.957 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.024 -8.589 -4.803 1.00 0.00 H new ATOM 572 N GLY A 14 -5.155 -7.731 -2.299 1.00 0.00 N ATOM 573 CA GLY A 14 -4.122 -7.326 -1.365 1.00 0.00 C ATOM 574 C GLY A 14 -2.863 -6.842 -2.052 1.00 0.00 C ATOM 575 O GLY A 14 -2.564 -7.242 -3.178 1.00 0.00 O ATOM 0 H GLY A 14 -5.143 -7.249 -3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.509 -6.533 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.876 -8.167 -0.717 1.00 0.00 H new ATOM 579 N CYS A 15 -2.127 -5.979 -1.369 1.00 0.00 N ATOM 580 CA CYS A 15 -0.891 -5.434 -1.904 1.00 0.00 C ATOM 581 C CYS A 15 0.205 -5.493 -0.851 1.00 0.00 C ATOM 582 O CYS A 15 -0.050 -5.324 0.344 1.00 0.00 O ATOM 583 CB CYS A 15 -1.101 -3.997 -2.396 1.00 0.00 C ATOM 584 SG CYS A 15 -1.621 -2.802 -1.114 1.00 0.00 S ATOM 0 H CYS A 15 -2.367 -5.640 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.583 -6.038 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.172 -3.644 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.852 -4.007 -3.186 1.00 0.00 H new ATOM 589 N SER A 16 1.418 -5.764 -1.296 1.00 0.00 N ATOM 590 CA SER A 16 2.553 -5.867 -0.404 1.00 0.00 C ATOM 591 C SER A 16 3.090 -4.477 -0.057 1.00 0.00 C ATOM 592 O SER A 16 3.006 -3.550 -0.865 1.00 0.00 O ATOM 593 CB SER A 16 3.628 -6.726 -1.060 1.00 0.00 C ATOM 594 OG SER A 16 3.093 -7.975 -1.480 1.00 0.00 O ATOM 0 H SER A 16 1.641 -5.918 -2.279 1.00 0.00 H new ATOM 0 HA SER A 16 2.244 -6.340 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.048 -6.199 -1.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.444 -6.893 -0.358 1.00 0.00 H new ATOM 0 HG SER A 16 2.917 -8.536 -0.696 1.00 0.00 H new ATOM 600 N MET A 17 3.625 -4.329 1.152 1.00 0.00 N ATOM 601 CA MET A 17 4.157 -3.043 1.598 1.00 0.00 C ATOM 602 C MET A 17 5.320 -2.590 0.716 1.00 0.00 C ATOM 603 O MET A 17 5.454 -1.405 0.427 1.00 0.00 O ATOM 604 CB MET A 17 4.556 -3.079 3.087 1.00 0.00 C ATOM 605 CG MET A 17 5.494 -4.213 3.487 1.00 0.00 C ATOM 606 SD MET A 17 7.231 -3.881 3.121 1.00 0.00 S ATOM 607 CE MET A 17 7.565 -2.530 4.250 1.00 0.00 C ATOM 0 H MET A 17 3.702 -5.080 1.838 1.00 0.00 H new ATOM 0 HA MET A 17 3.361 -2.306 1.497 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.031 -2.131 3.341 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.649 -3.152 3.687 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.387 -4.402 4.555 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.190 -5.123 2.970 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.580 -2.166 4.092 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.857 -1.721 4.069 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.461 -2.880 5.277 1.00 0.00 H new ATOM 617 N THR A 18 6.138 -3.536 0.271 1.00 0.00 N ATOM 618 CA THR A 18 7.269 -3.223 -0.592 1.00 0.00 C ATOM 619 C THR A 18 6.790 -2.548 -1.881 1.00 0.00 C ATOM 620 O THR A 18 7.437 -1.636 -2.399 1.00 0.00 O ATOM 621 CB THR A 18 8.065 -4.499 -0.933 1.00 0.00 C ATOM 622 OG1 THR A 18 8.368 -5.211 0.276 1.00 0.00 O ATOM 623 CG2 THR A 18 9.359 -4.162 -1.660 1.00 0.00 C ATOM 0 H THR A 18 6.039 -4.526 0.494 1.00 0.00 H new ATOM 0 HA THR A 18 7.923 -2.536 -0.055 1.00 0.00 H new ATOM 0 HB THR A 18 7.454 -5.119 -1.589 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.102 -4.671 1.049 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.899 -5.081 -1.887 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.129 -3.637 -2.587 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.977 -3.526 -1.027 1.00 0.00 H new ATOM 631 N ASP A 19 5.643 -3.001 -2.372 1.00 0.00 N ATOM 632 CA ASP A 19 5.037 -2.463 -3.589 1.00 0.00 C ATOM 633 C ASP A 19 4.659 -0.998 -3.395 1.00 0.00 C ATOM 634 O ASP A 19 4.786 -0.178 -4.306 1.00 0.00 O ATOM 635 CB ASP A 19 3.759 -3.238 -3.938 1.00 0.00 C ATOM 636 CG ASP A 19 3.914 -4.746 -3.933 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.055 -5.242 -3.865 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.877 -5.440 -3.997 1.00 0.00 O ATOM 0 H ASP A 19 5.105 -3.752 -1.939 1.00 0.00 H new ATOM 0 HA ASP A 19 5.768 -2.559 -4.392 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.978 -2.964 -3.228 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.418 -2.924 -4.924 1.00 0.00 H new ATOM 643 N LEU A 20 4.163 -0.696 -2.199 1.00 0.00 N ATOM 644 CA LEU A 20 3.712 0.647 -1.833 1.00 0.00 C ATOM 645 C LEU A 20 4.793 1.707 -2.031 1.00 0.00 C ATOM 646 O LEU A 20 4.487 2.864 -2.322 1.00 0.00 O ATOM 647 CB LEU A 20 3.250 0.654 -0.378 1.00 0.00 C ATOM 648 CG LEU A 20 2.162 -0.367 -0.037 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.795 -0.281 1.433 1.00 0.00 C ATOM 650 CD2 LEU A 20 0.933 -0.153 -0.909 1.00 0.00 C ATOM 0 H LEU A 20 4.061 -1.380 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 20 2.886 0.901 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.113 0.469 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.880 1.650 -0.135 1.00 0.00 H new ATOM 0 HG LEU A 20 2.553 -1.365 -0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.020 -1.014 1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.676 -0.487 2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.425 0.719 1.658 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.171 -0.889 -0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.540 0.850 -0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.207 -0.267 -1.958 1.00 0.00 H new ATOM 662 N SER A 21 6.046 1.310 -1.854 1.00 0.00 N ATOM 663 CA SER A 21 7.187 2.215 -1.993 1.00 0.00 C ATOM 664 C SER A 21 7.148 2.990 -3.314 1.00 0.00 C ATOM 665 O SER A 21 7.544 4.156 -3.367 1.00 0.00 O ATOM 666 CB SER A 21 8.488 1.416 -1.912 1.00 0.00 C ATOM 667 OG SER A 21 8.416 0.437 -0.894 1.00 0.00 O ATOM 0 H SER A 21 6.304 0.354 -1.610 1.00 0.00 H new ATOM 0 HA SER A 21 7.135 2.939 -1.180 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.685 0.936 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.322 2.090 -1.716 1.00 0.00 H new ATOM 0 HG SER A 21 8.102 -0.409 -1.276 1.00 0.00 H new ATOM 673 N ALA A 22 6.676 2.334 -4.369 1.00 0.00 N ATOM 674 CA ALA A 22 6.593 2.947 -5.692 1.00 0.00 C ATOM 675 C ALA A 22 5.647 4.147 -5.716 1.00 0.00 C ATOM 676 O ALA A 22 5.896 5.123 -6.422 1.00 0.00 O ATOM 677 CB ALA A 22 6.156 1.913 -6.719 1.00 0.00 C ATOM 0 H ALA A 22 6.343 1.371 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 22 7.588 3.315 -5.944 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.097 2.379 -7.702 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.880 1.099 -6.746 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.177 1.519 -6.445 1.00 0.00 H new ATOM 683 N LEU A 23 4.562 4.066 -4.956 1.00 0.00 N ATOM 684 CA LEU A 23 3.578 5.145 -4.909 1.00 0.00 C ATOM 685 C LEU A 23 4.120 6.375 -4.186 1.00 0.00 C ATOM 686 O LEU A 23 3.862 7.505 -4.593 1.00 0.00 O ATOM 687 CB LEU A 23 2.286 4.665 -4.243 1.00 0.00 C ATOM 688 CG LEU A 23 1.522 3.587 -5.016 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.261 3.186 -4.269 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.176 4.077 -6.415 1.00 0.00 C ATOM 0 H LEU A 23 4.340 3.266 -4.364 1.00 0.00 H new ATOM 0 HA LEU A 23 3.361 5.434 -5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.527 4.279 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.629 5.523 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 23 2.164 2.710 -5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.268 2.419 -4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.529 2.794 -3.288 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.383 4.057 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.633 3.297 -6.950 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.554 4.969 -6.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.093 4.316 -6.954 1.00 0.00 H new ATOM 702 N CYS A 24 4.870 6.153 -3.114 1.00 0.00 N ATOM 703 CA CYS A 24 5.441 7.260 -2.350 1.00 0.00 C ATOM 704 C CYS A 24 6.699 7.789 -3.038 1.00 0.00 C ATOM 705 O CYS A 24 7.154 8.898 -2.759 1.00 0.00 O ATOM 706 CB CYS A 24 5.759 6.818 -0.918 1.00 0.00 C ATOM 707 SG CYS A 24 6.264 8.172 0.199 1.00 0.00 S ATOM 0 H CYS A 24 5.097 5.226 -2.754 1.00 0.00 H new ATOM 0 HA CYS A 24 4.706 8.064 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.880 6.327 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.555 6.074 -0.949 1.00 0.00 H new