USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 8 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -168:sc= 0.877 (180deg=0.731) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 78:sc= 0.0939 USER MOD Single : A 17 LYS NZ :NH3+ -110:sc= 0.887 (180deg=-0.425) USER MOD Single : A 18 SER OG : rot 99:sc= 1.36 USER MOD Single : A 21 SER OG : rot -170:sc= -2.26! USER MOD Single : A 22 SER OG : rot 74:sc= 1.29 USER MOD Single : B 21 THR OG1 : rot -1:sc= 0.374 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.329 -8.187 -3.112 1.00 0.00 N ATOM 83 CA GLY B 6 0.273 -9.143 -3.383 1.00 0.00 C ATOM 84 C GLY B 6 -0.235 -9.815 -2.126 1.00 0.00 C ATOM 85 O GLY B 6 -0.247 -11.043 -2.033 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.554 -8.635 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.642 -9.902 -4.073 1.00 0.00 H new ATOM 89 N VAL B 7 -0.657 -9.010 -1.158 1.00 0.00 N ATOM 90 CA VAL B 7 -1.175 -9.529 0.105 1.00 0.00 C ATOM 91 C VAL B 7 -2.301 -8.645 0.628 1.00 0.00 C ATOM 92 O VAL B 7 -2.773 -7.756 -0.074 1.00 0.00 O ATOM 93 CB VAL B 7 -0.079 -9.628 1.197 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.897 -10.755 0.897 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.660 -8.306 1.340 1.00 0.00 C ATOM 0 H VAL B 7 -0.651 -7.992 -1.223 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.547 -10.532 -0.105 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.572 -9.853 2.143 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.654 -10.799 1.680 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.359 -11.702 0.859 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.379 -10.573 -0.063 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.424 -8.398 2.112 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.131 -8.048 0.391 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.045 -7.523 1.620 1.00 0.00 H new ATOM 105 N ARG B 8 -2.711 -8.886 1.864 1.00 0.00 N ATOM 106 CA ARG B 8 -3.761 -8.108 2.491 1.00 0.00 C ATOM 107 C ARG B 8 -3.155 -6.894 3.175 1.00 0.00 C ATOM 108 O ARG B 8 -2.212 -7.017 3.955 1.00 0.00 O ATOM 109 CB ARG B 8 -4.500 -8.953 3.533 1.00 0.00 C ATOM 110 CG ARG B 8 -4.974 -10.302 3.017 1.00 0.00 C ATOM 111 CD ARG B 8 -6.240 -10.169 2.189 1.00 0.00 C ATOM 112 NE ARG B 8 -7.395 -9.797 3.007 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.053 -10.635 3.811 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.734 -11.927 3.845 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.046 -10.179 4.565 1.00 0.00 N ATOM 0 H ARG B 8 -2.326 -9.623 2.455 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.466 -7.789 1.723 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.842 -9.114 4.387 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.361 -8.392 3.895 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -4.189 -10.757 2.413 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.157 -10.970 3.858 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.088 -9.418 1.413 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.443 -11.113 1.683 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.719 -8.831 2.960 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.982 -12.282 3.254 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.241 -12.561 4.462 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.303 -9.193 4.528 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.552 -10.815 5.181 1.00 0.00 H new ATOM 129 N LEU B 9 -3.702 -5.739 2.884 1.00 0.00 N ATOM 130 CA LEU B 9 -3.230 -4.484 3.471 1.00 0.00 C ATOM 131 C LEU B 9 -4.388 -3.744 4.129 1.00 0.00 C ATOM 132 O LEU B 9 -5.310 -3.292 3.452 1.00 0.00 O ATOM 133 CB LEU B 9 -2.579 -3.589 2.406 1.00 0.00 C ATOM 134 CG LEU B 9 -1.185 -4.013 1.920 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.313 -4.463 3.082 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.278 -5.100 0.862 1.00 0.00 C ATOM 0 H LEU B 9 -4.484 -5.630 2.238 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.480 -4.724 4.225 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.244 -3.545 1.543 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.509 -2.577 2.806 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.716 -3.141 1.464 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.668 -4.757 2.708 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.200 -3.643 3.791 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.781 -5.312 3.581 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.275 -5.379 0.538 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.780 -5.973 1.280 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.845 -4.729 0.008 1.00 0.00 H new ATOM 148 N CYS B 10 -4.348 -3.630 5.446 1.00 0.00 N ATOM 149 CA CYS B 10 -5.412 -2.955 6.177 1.00 0.00 C ATOM 150 C CYS B 10 -4.940 -1.640 6.786 1.00 0.00 C ATOM 151 O CYS B 10 -4.091 -1.627 7.671 1.00 0.00 O ATOM 152 CB CYS B 10 -5.945 -3.861 7.286 1.00 0.00 C ATOM 153 SG CYS B 10 -6.612 -5.451 6.698 1.00 0.00 S ATOM 0 H CYS B 10 -3.595 -3.993 6.030 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.204 -2.733 5.462 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.142 -4.057 7.996 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.727 -3.330 7.828 1.00 0.00 H new ATOM 158 N GLY B 11 -5.529 -0.544 6.320 1.00 0.00 N ATOM 159 CA GLY B 11 -5.208 0.781 6.834 1.00 0.00 C ATOM 160 C GLY B 11 -3.720 1.082 6.909 1.00 0.00 C ATOM 161 O GLY B 11 -3.089 1.402 5.905 1.00 0.00 O ATOM 0 H GLY B 11 -6.235 -0.548 5.583 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.686 1.529 6.201 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.638 0.885 7.830 1.00 0.00 H new ATOM 165 N ARG B 12 -3.174 0.985 8.115 1.00 0.00 N ATOM 166 CA ARG B 12 -1.759 1.255 8.363 1.00 0.00 C ATOM 167 C ARG B 12 -0.854 0.368 7.508 1.00 0.00 C ATOM 168 O ARG B 12 0.193 0.819 7.035 1.00 0.00 O ATOM 169 CB ARG B 12 -1.434 1.032 9.840 1.00 0.00 C ATOM 170 CG ARG B 12 -2.333 1.791 10.805 1.00 0.00 C ATOM 171 CD ARG B 12 -2.340 1.156 12.199 1.00 0.00 C ATOM 172 NE ARG B 12 -3.039 -0.139 12.218 1.00 0.00 N ATOM 173 CZ ARG B 12 -2.510 -1.287 11.778 1.00 0.00 C ATOM 174 NH1 ARG B 12 -1.211 -1.374 11.538 1.00 0.00 N ATOM 175 NH2 ARG B 12 -3.269 -2.366 11.645 1.00 0.00 N ATOM 0 H ARG B 12 -3.697 0.718 8.949 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.573 2.294 8.092 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.506 -0.034 10.058 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -0.400 1.325 10.020 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -1.995 2.825 10.879 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -3.349 1.815 10.412 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -1.313 1.018 12.538 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -2.819 1.836 12.903 1.00 0.00 H new ATOM 0 HE ARG B 12 -3.988 -0.163 12.591 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -0.609 -0.564 11.688 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -0.812 -2.251 11.203 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -4.261 -2.324 11.878 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -2.861 -3.238 11.309 1.00 0.00 H new ATOM 189 N GLU B 13 -1.265 -0.884 7.296 1.00 0.00 N ATOM 190 CA GLU B 13 -0.483 -1.806 6.486 1.00 0.00 C ATOM 191 C GLU B 13 -0.494 -1.325 5.054 1.00 0.00 C ATOM 192 O GLU B 13 0.504 -1.399 4.347 1.00 0.00 O ATOM 193 CB GLU B 13 -1.045 -3.233 6.557 1.00 0.00 C ATOM 194 CG GLU B 13 -0.592 -4.035 7.770 1.00 0.00 C ATOM 195 CD GLU B 13 -1.133 -3.503 9.080 1.00 0.00 C ATOM 196 OE1 GLU B 13 -2.369 -3.391 9.217 1.00 0.00 O ATOM 197 OE2 GLU B 13 -0.326 -3.201 9.981 1.00 0.00 O ATOM 0 H GLU B 13 -2.128 -1.276 7.673 1.00 0.00 H new ATOM 0 HA GLU B 13 0.536 -1.831 6.872 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.134 -3.181 6.559 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.753 -3.769 5.654 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.908 -5.071 7.649 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.497 -4.036 7.809 1.00 0.00 H new ATOM 204 N PHE B 14 -1.643 -0.807 4.659 1.00 0.00 N ATOM 205 CA PHE B 14 -1.844 -0.274 3.329 1.00 0.00 C ATOM 206 C PHE B 14 -0.926 0.910 3.080 1.00 0.00 C ATOM 207 O PHE B 14 -0.197 0.947 2.097 1.00 0.00 O ATOM 208 CB PHE B 14 -3.298 0.163 3.195 1.00 0.00 C ATOM 209 CG PHE B 14 -3.615 0.838 1.888 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.401 0.192 0.682 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.115 2.130 1.872 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.682 0.823 -0.515 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.399 2.765 0.681 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.182 2.110 -0.515 1.00 0.00 C ATOM 0 H PHE B 14 -2.466 -0.745 5.258 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.612 -1.044 2.593 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.941 -0.710 3.307 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.539 0.843 4.012 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.011 -0.815 0.677 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.285 2.647 2.805 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.511 0.310 -1.450 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.790 3.772 0.684 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.403 2.604 -1.450 1.00 0.00 H new ATOM 224 N ILE B 15 -0.979 1.874 3.984 1.00 0.00 N ATOM 225 CA ILE B 15 -0.168 3.079 3.874 1.00 0.00 C ATOM 226 C ILE B 15 1.319 2.751 3.797 1.00 0.00 C ATOM 227 O ILE B 15 2.023 3.252 2.918 1.00 0.00 O ATOM 228 CB ILE B 15 -0.425 4.040 5.056 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.914 4.393 5.136 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.417 5.303 4.913 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.277 5.233 6.343 1.00 0.00 C ATOM 0 H ILE B 15 -1.579 1.846 4.808 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.464 3.572 2.948 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.135 3.540 5.980 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.200 4.930 4.232 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.496 3.472 5.157 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.222 5.967 5.755 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.474 5.036 4.898 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.158 5.810 3.983 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.347 5.443 6.332 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.023 4.690 7.254 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.723 6.171 6.313 1.00 0.00 H new ATOM 243 N ARG B 16 1.802 1.904 4.699 1.00 0.00 N ATOM 244 CA ARG B 16 3.210 1.544 4.677 1.00 0.00 C ATOM 245 C ARG B 16 3.525 0.747 3.420 1.00 0.00 C ATOM 246 O ARG B 16 4.612 0.868 2.854 1.00 0.00 O ATOM 247 CB ARG B 16 3.619 0.776 5.930 1.00 0.00 C ATOM 248 CG ARG B 16 5.066 1.049 6.328 1.00 0.00 C ATOM 249 CD ARG B 16 5.345 2.551 6.385 1.00 0.00 C ATOM 250 NE ARG B 16 6.769 2.863 6.239 1.00 0.00 N ATOM 251 CZ ARG B 16 7.242 4.078 5.928 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.419 5.115 5.818 1.00 0.00 N ATOM 253 NH2 ARG B 16 8.543 4.261 5.737 1.00 0.00 N ATOM 0 H ARG B 16 1.253 1.464 5.437 1.00 0.00 H new ATOM 0 HA ARG B 16 3.793 2.465 4.665 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.960 1.051 6.753 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.487 -0.292 5.758 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.270 0.601 7.300 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.739 0.578 5.612 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.784 3.052 5.596 1.00 0.00 H new ATOM 0 HD3 ARG B 16 4.985 2.948 7.334 1.00 0.00 H new ATOM 0 HE ARG B 16 7.441 2.110 6.383 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.418 4.990 5.971 1.00 0.00 H new ATOM 0 HH12 ARG B 16 6.788 6.036 5.581 1.00 0.00 H new ATOM 0 HH21 ARG B 16 9.187 3.475 5.827 1.00 0.00 H new ATOM 0 HH22 ARG B 16 8.898 5.187 5.500 1.00 0.00 H new ATOM 267 N ALA B 17 2.551 -0.038 2.970 1.00 0.00 N ATOM 268 CA ALA B 17 2.706 -0.823 1.751 1.00 0.00 C ATOM 269 C ALA B 17 2.908 0.110 0.569 1.00 0.00 C ATOM 270 O ALA B 17 3.731 -0.153 -0.308 1.00 0.00 O ATOM 271 CB ALA B 17 1.502 -1.720 1.514 1.00 0.00 C ATOM 0 H ALA B 17 1.648 -0.147 3.431 1.00 0.00 H new ATOM 0 HA ALA B 17 3.580 -1.465 1.863 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.649 -2.292 0.598 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.387 -2.405 2.354 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.605 -1.108 1.420 1.00 0.00 H new ATOM 277 N VAL B 18 2.173 1.219 0.576 1.00 0.00 N ATOM 278 CA VAL B 18 2.295 2.221 -0.474 1.00 0.00 C ATOM 279 C VAL B 18 3.710 2.746 -0.470 1.00 0.00 C ATOM 280 O VAL B 18 4.385 2.782 -1.492 1.00 0.00 O ATOM 281 CB VAL B 18 1.331 3.405 -0.265 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.502 4.444 -1.366 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.114 2.933 -0.202 1.00 0.00 C ATOM 0 H VAL B 18 1.488 1.445 1.297 1.00 0.00 H new ATOM 0 HA VAL B 18 2.043 1.748 -1.423 1.00 0.00 H new ATOM 0 HB VAL B 18 1.579 3.869 0.690 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.811 5.270 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.525 4.819 -1.357 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.292 3.987 -2.333 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.771 3.790 -0.054 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.375 2.433 -1.135 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.233 2.237 0.628 1.00 0.00 H new ATOM 293 N ILE B 19 4.159 3.123 0.713 1.00 0.00 N ATOM 294 CA ILE B 19 5.504 3.629 0.889 1.00 0.00 C ATOM 295 C ILE B 19 6.520 2.646 0.334 1.00 0.00 C ATOM 296 O ILE B 19 7.397 3.015 -0.448 1.00 0.00 O ATOM 297 CB ILE B 19 5.826 3.857 2.378 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.746 4.715 3.041 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.195 4.499 2.528 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.507 6.029 2.343 1.00 0.00 C ATOM 0 H ILE B 19 3.607 3.087 1.570 1.00 0.00 H new ATOM 0 HA ILE B 19 5.561 4.577 0.353 1.00 0.00 H new ATOM 0 HB ILE B 19 5.842 2.890 2.881 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.813 4.153 3.068 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.032 4.909 4.075 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.410 4.655 3.585 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.953 3.845 2.096 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.206 5.458 2.011 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.729 6.584 2.868 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.428 6.612 2.339 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.190 5.843 1.317 1.00 0.00 H new ATOM 312 N PHE B 20 6.386 1.399 0.761 1.00 0.00 N ATOM 313 CA PHE B 20 7.283 0.322 0.354 1.00 0.00 C ATOM 314 C PHE B 20 7.255 0.059 -1.149 1.00 0.00 C ATOM 315 O PHE B 20 8.303 -0.122 -1.766 1.00 0.00 O ATOM 316 CB PHE B 20 6.944 -0.956 1.118 1.00 0.00 C ATOM 317 CG PHE B 20 8.018 -1.384 2.081 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.849 -0.449 2.683 1.00 0.00 C ATOM 319 CD2 PHE B 20 8.191 -2.723 2.387 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.831 -0.848 3.571 1.00 0.00 C ATOM 321 CE2 PHE B 20 9.172 -3.127 3.271 1.00 0.00 C ATOM 322 CZ PHE B 20 9.993 -2.187 3.865 1.00 0.00 C ATOM 0 H PHE B 20 5.650 1.102 1.402 1.00 0.00 H new ATOM 0 HA PHE B 20 8.296 0.643 0.598 1.00 0.00 H new ATOM 0 HB2 PHE B 20 6.014 -0.806 1.667 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.766 -1.760 0.404 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.727 0.600 2.456 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.550 -3.461 1.928 1.00 0.00 H new ATOM 0 HE1 PHE B 20 10.471 -0.112 4.035 1.00 0.00 H new ATOM 0 HE2 PHE B 20 9.297 -4.175 3.498 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.760 -2.500 4.558 1.00 0.00 H new ATOM 332 N THR B 21 6.069 0.031 -1.738 1.00 0.00 N ATOM 333 CA THR B 21 5.949 -0.216 -3.167 1.00 0.00 C ATOM 334 C THR B 21 6.587 0.914 -3.967 1.00 0.00 C ATOM 335 O THR B 21 7.266 0.673 -4.967 1.00 0.00 O ATOM 336 CB THR B 21 4.486 -0.394 -3.602 1.00 0.00 C ATOM 337 OG1 THR B 21 3.679 0.647 -3.061 1.00 0.00 O ATOM 338 CG2 THR B 21 3.945 -1.745 -3.165 1.00 0.00 C ATOM 0 H THR B 21 5.183 0.175 -1.254 1.00 0.00 H new ATOM 0 HA THR B 21 6.477 -1.147 -3.371 1.00 0.00 H new ATOM 0 HB THR B 21 4.452 -0.346 -4.690 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.234 1.241 -2.514 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.908 -1.843 -3.486 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.541 -2.539 -3.616 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.997 -1.824 -2.079 1.00 0.00 H new ATOM 346 N CYS B 22 6.363 2.138 -3.513 1.00 0.00 N ATOM 347 CA CYS B 22 6.913 3.323 -4.165 1.00 0.00 C ATOM 348 C CYS B 22 8.438 3.326 -4.106 1.00 0.00 C ATOM 349 O CYS B 22 9.099 3.862 -4.994 1.00 0.00 O ATOM 350 CB CYS B 22 6.388 4.596 -3.499 1.00 0.00 C ATOM 351 SG CYS B 22 4.580 4.783 -3.528 1.00 0.00 S ATOM 0 H CYS B 22 5.799 2.340 -2.688 1.00 0.00 H new ATOM 0 HA CYS B 22 6.597 3.297 -5.208 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.724 4.612 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.836 5.458 -3.992 1.00 0.00 H new ATOM 356 N GLY B 23 8.991 2.747 -3.046 1.00 0.00 N ATOM 357 CA GLY B 23 10.433 2.712 -2.894 1.00 0.00 C ATOM 358 C GLY B 23 10.856 2.366 -1.482 1.00 0.00 C ATOM 359 O GLY B 23 11.982 1.937 -1.245 1.00 0.00 O ATOM 0 H GLY B 23 8.468 2.303 -2.291 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.851 1.980 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.848 3.682 -3.167 1.00 0.00 H new ATOM 363 N GLY B 24 9.949 2.576 -0.540 1.00 0.00 N ATOM 364 CA GLY B 24 10.226 2.301 0.854 1.00 0.00 C ATOM 365 C GLY B 24 10.974 3.434 1.516 1.00 0.00 C ATOM 366 O GLY B 24 10.513 3.992 2.506 1.00 0.00 O ATOM 0 H GLY B 24 9.012 2.937 -0.721 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.289 2.128 1.383 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.811 1.385 0.934 1.00 0.00 H new ATOM 370 N SER B 25 12.117 3.792 0.955 1.00 0.00 N ATOM 371 CA SER B 25 12.918 4.880 1.488 1.00 0.00 C ATOM 372 C SER B 25 12.546 6.197 0.806 1.00 0.00 C ATOM 373 O SER B 25 13.407 6.986 0.425 1.00 0.00 O ATOM 374 CB SER B 25 14.400 4.571 1.301 1.00 0.00 C ATOM 375 OG SER B 25 14.696 3.252 1.730 1.00 0.00 O ATOM 0 H SER B 25 12.511 3.343 0.128 1.00 0.00 H new ATOM 0 HA SER B 25 12.717 4.983 2.554 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.671 4.687 0.252 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.999 5.285 1.865 1.00 0.00 H new ATOM 0 HG SER B 25 15.651 3.072 1.600 1.00 0.00 H new ATOM 381 N ARG B 26 11.248 6.418 0.661 1.00 0.00 N ATOM 382 CA ARG B 26 10.731 7.628 0.035 1.00 0.00 C ATOM 383 C ARG B 26 10.062 8.499 1.079 1.00 0.00 C ATOM 384 O ARG B 26 10.081 9.727 1.003 1.00 0.00 O ATOM 385 CB ARG B 26 9.735 7.264 -1.068 1.00 0.00 C ATOM 386 CG ARG B 26 9.268 8.453 -1.900 1.00 0.00 C ATOM 387 CD ARG B 26 8.231 8.034 -2.933 1.00 0.00 C ATOM 388 NE ARG B 26 7.653 9.180 -3.639 1.00 0.00 N ATOM 389 CZ ARG B 26 6.607 9.096 -4.471 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.023 7.931 -4.703 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.132 10.178 -5.075 1.00 0.00 N ATOM 0 H ARG B 26 10.526 5.768 0.972 1.00 0.00 H new ATOM 0 HA ARG B 26 11.558 8.181 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.194 6.529 -1.729 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.866 6.787 -0.615 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.844 9.214 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG B 26 10.123 8.906 -2.403 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.693 7.361 -3.655 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.436 7.475 -2.440 1.00 0.00 H new ATOM 0 HE ARG B 26 8.073 10.097 -3.488 1.00 0.00 H new ATOM 0 HH11 ARG B 26 6.369 7.087 -4.246 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.227 7.877 -5.338 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.564 11.087 -4.908 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.335 10.101 -5.707 1.00 0.00 H new ATOM 405 N TRP B 27 9.462 7.823 2.037 1.00 0.00 N ATOM 406 CA TRP B 27 8.738 8.446 3.139 1.00 0.00 C ATOM 407 C TRP B 27 8.353 7.380 4.164 1.00 0.00 C ATOM 408 O TRP B 27 7.251 7.459 4.747 1.00 0.00 O ATOM 409 CB TRP B 27 7.482 9.210 2.650 1.00 0.00 C ATOM 410 CG TRP B 27 6.836 8.678 1.388 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.954 7.428 0.847 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.951 9.401 0.522 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.222 7.339 -0.310 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.588 8.532 -0.527 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.434 10.699 0.528 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.731 8.921 -1.553 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.584 11.082 -0.491 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.239 10.195 -1.519 1.00 0.00 C ATOM 419 OXT TRP B 27 9.156 6.445 4.366 1.00 0.00 O ATOM 0 H TRP B 27 9.461 6.804 2.077 1.00 0.00 H new ATOM 0 HA TRP B 27 9.396 9.180 3.604 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.740 9.199 3.448 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.756 10.252 2.484 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.540 6.625 1.270 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.160 6.517 -0.911 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.694 11.391 1.316 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.465 8.240 -2.348 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.178 12.083 -0.495 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.571 10.525 -2.300 1.00 0.00 H new ATOM 431 N ASP A 1 -13.088 8.137 -1.636 1.00 0.00 N ATOM 432 CA ASP A 1 -11.814 8.658 -2.185 1.00 0.00 C ATOM 433 C ASP A 1 -11.166 7.603 -3.066 1.00 0.00 C ATOM 434 O ASP A 1 -11.857 6.789 -3.674 1.00 0.00 O ATOM 435 CB ASP A 1 -10.882 8.997 -1.018 1.00 0.00 C ATOM 436 CG ASP A 1 -10.484 7.760 -0.245 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.251 6.778 -0.278 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.412 7.769 0.381 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.625 8.917 -1.206 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.648 7.712 -2.402 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.886 7.416 -0.914 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.004 9.550 -2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.988 9.493 -1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.377 9.701 -0.349 1.00 0.00 H new ATOM 445 N VAL A 2 -9.845 7.612 -3.102 1.00 0.00 N ATOM 446 CA VAL A 2 -9.091 6.644 -3.879 1.00 0.00 C ATOM 447 C VAL A 2 -8.333 5.699 -2.947 1.00 0.00 C ATOM 448 O VAL A 2 -8.281 4.491 -3.179 1.00 0.00 O ATOM 449 CB VAL A 2 -8.091 7.335 -4.830 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.429 6.319 -5.747 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.779 8.422 -5.643 1.00 0.00 C ATOM 0 H VAL A 2 -9.268 8.285 -2.597 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.803 6.079 -4.481 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.316 7.803 -4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.728 6.828 -6.409 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.893 5.583 -5.148 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.191 5.816 -6.343 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.054 8.895 -6.306 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.580 7.981 -6.237 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.197 9.170 -4.970 1.00 0.00 H new ATOM 461 N LEU A 3 -7.737 6.258 -1.893 1.00 0.00 N ATOM 462 CA LEU A 3 -6.970 5.463 -0.939 1.00 0.00 C ATOM 463 C LEU A 3 -7.855 4.555 -0.112 1.00 0.00 C ATOM 464 O LEU A 3 -7.654 3.352 -0.124 1.00 0.00 O ATOM 465 CB LEU A 3 -6.124 6.346 -0.018 1.00 0.00 C ATOM 466 CG LEU A 3 -4.798 6.826 -0.611 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.044 7.759 -1.781 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.955 7.507 0.454 1.00 0.00 C ATOM 0 H LEU A 3 -7.772 7.255 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.302 4.838 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.714 7.218 0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.915 5.792 0.897 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.249 5.959 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.089 8.090 -2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.607 7.234 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.613 8.625 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.015 7.842 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.496 8.365 0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.748 6.803 1.260 1.00 0.00 H new ATOM 480 N ALA A 4 -8.835 5.111 0.594 1.00 0.00 N ATOM 481 CA ALA A 4 -9.735 4.294 1.401 1.00 0.00 C ATOM 482 C ALA A 4 -10.453 3.295 0.506 1.00 0.00 C ATOM 483 O ALA A 4 -10.719 2.162 0.909 1.00 0.00 O ATOM 484 CB ALA A 4 -10.728 5.152 2.172 1.00 0.00 C ATOM 0 H ALA A 4 -9.025 6.113 0.624 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.145 3.751 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.382 4.510 2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.187 5.827 2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.327 5.734 1.471 1.00 0.00 H new ATOM 490 N GLY A 5 -10.726 3.719 -0.725 1.00 0.00 N ATOM 491 CA GLY A 5 -11.369 2.847 -1.686 1.00 0.00 C ATOM 492 C GLY A 5 -10.514 1.629 -1.987 1.00 0.00 C ATOM 493 O GLY A 5 -10.997 0.495 -1.946 1.00 0.00 O ATOM 0 H GLY A 5 -10.512 4.654 -1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.337 2.528 -1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.560 3.397 -2.608 1.00 0.00 H new ATOM 497 N LEU A 6 -9.229 1.858 -2.257 1.00 0.00 N ATOM 498 CA LEU A 6 -8.309 0.761 -2.530 1.00 0.00 C ATOM 499 C LEU A 6 -8.007 0.022 -1.233 1.00 0.00 C ATOM 500 O LEU A 6 -7.918 -1.202 -1.207 1.00 0.00 O ATOM 501 CB LEU A 6 -7.014 1.280 -3.163 1.00 0.00 C ATOM 502 CG LEU A 6 -6.016 0.194 -3.584 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.630 -0.726 -4.628 1.00 0.00 C ATOM 504 CD2 LEU A 6 -4.738 0.822 -4.115 1.00 0.00 C ATOM 0 H LEU A 6 -8.807 2.786 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.775 0.075 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.269 1.876 -4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.524 1.948 -2.455 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.770 -0.402 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.905 -1.489 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.517 -1.205 -4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.908 -0.144 -5.507 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.042 0.037 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.970 1.444 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.284 1.437 -3.338 1.00 0.00 H new ATOM 516 N SER A 7 -7.875 0.792 -0.160 1.00 0.00 N ATOM 517 CA SER A 7 -7.602 0.271 1.172 1.00 0.00 C ATOM 518 C SER A 7 -8.651 -0.769 1.559 1.00 0.00 C ATOM 519 O SER A 7 -8.323 -1.823 2.110 1.00 0.00 O ATOM 520 CB SER A 7 -7.586 1.438 2.174 1.00 0.00 C ATOM 521 OG SER A 7 -7.370 0.993 3.505 1.00 0.00 O ATOM 0 H SER A 7 -7.956 1.808 -0.192 1.00 0.00 H new ATOM 0 HA SER A 7 -6.629 -0.219 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.803 2.144 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.533 1.975 2.120 1.00 0.00 H new ATOM 0 HG SER A 7 -7.365 1.763 4.111 1.00 0.00 H new ATOM 527 N SER A 8 -9.911 -0.474 1.240 1.00 0.00 N ATOM 528 CA SER A 8 -11.005 -1.385 1.529 1.00 0.00 C ATOM 529 C SER A 8 -10.765 -2.717 0.828 1.00 0.00 C ATOM 530 O SER A 8 -10.867 -3.776 1.440 1.00 0.00 O ATOM 531 CB SER A 8 -12.338 -0.780 1.072 1.00 0.00 C ATOM 532 OG SER A 8 -13.430 -1.643 1.363 1.00 0.00 O ATOM 0 H SER A 8 -10.194 0.392 0.781 1.00 0.00 H new ATOM 0 HA SER A 8 -11.051 -1.551 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.491 0.180 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.302 -0.586 -0.000 1.00 0.00 H new ATOM 0 HG SER A 8 -14.265 -1.228 1.061 1.00 0.00 H new ATOM 538 N SER A 9 -10.425 -2.652 -0.453 1.00 0.00 N ATOM 539 CA SER A 9 -10.153 -3.845 -1.239 1.00 0.00 C ATOM 540 C SER A 9 -8.881 -4.537 -0.758 1.00 0.00 C ATOM 541 O SER A 9 -8.831 -5.758 -0.699 1.00 0.00 O ATOM 542 CB SER A 9 -10.044 -3.475 -2.717 1.00 0.00 C ATOM 543 OG SER A 9 -11.211 -2.792 -3.146 1.00 0.00 O ATOM 0 H SER A 9 -10.331 -1.778 -0.971 1.00 0.00 H new ATOM 0 HA SER A 9 -10.978 -4.545 -1.110 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.168 -2.846 -2.877 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.903 -4.376 -3.314 1.00 0.00 H new ATOM 0 HG SER A 9 -11.125 -2.561 -4.094 1.00 0.00 H new ATOM 549 N CYS A 10 -7.866 -3.755 -0.411 1.00 0.00 N ATOM 550 CA CYS A 10 -6.599 -4.302 0.070 1.00 0.00 C ATOM 551 C CYS A 10 -6.791 -5.104 1.357 1.00 0.00 C ATOM 552 O CYS A 10 -6.168 -6.147 1.549 1.00 0.00 O ATOM 553 CB CYS A 10 -5.584 -3.185 0.305 1.00 0.00 C ATOM 554 SG CYS A 10 -4.889 -2.468 -1.217 1.00 0.00 S ATOM 0 H CYS A 10 -7.894 -2.736 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.220 -4.973 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.061 -2.392 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.768 -3.574 0.914 1.00 0.00 H new ATOM 559 N CYS A 11 -7.639 -4.615 2.242 1.00 0.00 N ATOM 560 CA CYS A 11 -7.883 -5.299 3.501 1.00 0.00 C ATOM 561 C CYS A 11 -8.877 -6.441 3.304 1.00 0.00 C ATOM 562 O CYS A 11 -8.750 -7.508 3.902 1.00 0.00 O ATOM 563 CB CYS A 11 -8.406 -4.312 4.548 1.00 0.00 C ATOM 564 SG CYS A 11 -8.535 -5.009 6.224 1.00 0.00 S ATOM 0 H CYS A 11 -8.168 -3.752 2.115 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.942 -5.718 3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.746 -3.445 4.576 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.388 -3.955 4.237 1.00 0.00 H new ATOM 569 N LYS A 12 -9.871 -6.194 2.467 1.00 0.00 N ATOM 570 CA LYS A 12 -10.917 -7.165 2.174 1.00 0.00 C ATOM 571 C LYS A 12 -10.400 -8.343 1.358 1.00 0.00 C ATOM 572 O LYS A 12 -10.606 -9.500 1.722 1.00 0.00 O ATOM 573 CB LYS A 12 -12.024 -6.456 1.402 1.00 0.00 C ATOM 574 CG LYS A 12 -13.271 -7.273 1.127 1.00 0.00 C ATOM 575 CD LYS A 12 -14.393 -6.371 0.629 1.00 0.00 C ATOM 576 CE LYS A 12 -13.915 -5.460 -0.497 1.00 0.00 C ATOM 577 NZ LYS A 12 -14.868 -4.350 -0.770 1.00 0.00 N ATOM 0 H LYS A 12 -9.977 -5.311 1.968 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.288 -7.567 3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.313 -5.564 1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.617 -6.119 0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.055 -8.041 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.585 -7.788 2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.224 -6.982 0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.769 -5.766 1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.942 -5.044 -0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.777 -6.049 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.500 -3.759 -1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.790 -4.744 -1.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.981 -3.771 0.086 1.00 0.00 H new ATOM 591 N TRP A 13 -9.757 -8.042 0.243 1.00 0.00 N ATOM 592 CA TRP A 13 -9.245 -9.075 -0.642 1.00 0.00 C ATOM 593 C TRP A 13 -7.719 -9.061 -0.717 1.00 0.00 C ATOM 594 O TRP A 13 -7.079 -10.111 -0.748 1.00 0.00 O ATOM 595 CB TRP A 13 -9.826 -8.883 -2.046 1.00 0.00 C ATOM 596 CG TRP A 13 -11.321 -8.975 -2.100 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.111 -9.904 -1.486 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.205 -8.104 -2.815 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.433 -9.660 -1.772 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.516 -8.562 -2.588 1.00 0.00 C ATOM 601 CE3 TRP A 13 -12.015 -6.981 -3.626 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.631 -7.937 -3.141 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.121 -6.362 -4.176 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.414 -6.840 -3.930 1.00 0.00 C ATOM 0 H TRP A 13 -9.577 -7.089 -0.072 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.550 -10.039 -0.235 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.517 -7.909 -2.427 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.401 -9.635 -2.711 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.750 -10.712 -0.867 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.224 -10.207 -1.432 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -11.021 -6.604 -3.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.629 -8.304 -2.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.986 -5.495 -4.806 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.258 -6.332 -4.372 1.00 0.00 H new ATOM 615 N GLY A 14 -7.151 -7.868 -0.767 1.00 0.00 N ATOM 616 CA GLY A 14 -5.715 -7.720 -0.867 1.00 0.00 C ATOM 617 C GLY A 14 -5.332 -6.947 -2.111 1.00 0.00 C ATOM 618 O GLY A 14 -6.199 -6.592 -2.908 1.00 0.00 O ATOM 0 H GLY A 14 -7.666 -6.988 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.337 -7.205 0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.245 -8.703 -0.887 1.00 0.00 H new ATOM 622 N CYS A 15 -4.048 -6.676 -2.276 1.00 0.00 N ATOM 623 CA CYS A 15 -3.576 -5.933 -3.440 1.00 0.00 C ATOM 624 C CYS A 15 -2.093 -6.180 -3.696 1.00 0.00 C ATOM 625 O CYS A 15 -1.323 -6.476 -2.772 1.00 0.00 O ATOM 626 CB CYS A 15 -3.861 -4.434 -3.280 1.00 0.00 C ATOM 627 SG CYS A 15 -3.361 -3.723 -1.680 1.00 0.00 S ATOM 0 H CYS A 15 -3.315 -6.956 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.125 -6.295 -4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.348 -3.895 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.929 -4.266 -3.418 1.00 0.00 H new ATOM 632 N SER A 16 -1.708 -6.084 -4.962 1.00 0.00 N ATOM 633 CA SER A 16 -0.336 -6.308 -5.384 1.00 0.00 C ATOM 634 C SER A 16 0.418 -4.994 -5.508 1.00 0.00 C ATOM 635 O SER A 16 -0.165 -3.916 -5.382 1.00 0.00 O ATOM 636 CB SER A 16 -0.321 -7.056 -6.716 1.00 0.00 C ATOM 637 OG SER A 16 -1.198 -8.168 -6.675 1.00 0.00 O ATOM 0 H SER A 16 -2.342 -5.848 -5.725 1.00 0.00 H new ATOM 0 HA SER A 16 0.165 -6.912 -4.627 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.617 -6.383 -7.520 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.692 -7.393 -6.938 1.00 0.00 H new ATOM 0 HG SER A 16 -2.122 -7.860 -6.778 1.00 0.00 H new ATOM 643 N LYS A 17 1.720 -5.097 -5.755 1.00 0.00 N ATOM 644 CA LYS A 17 2.576 -3.927 -5.900 1.00 0.00 C ATOM 645 C LYS A 17 2.040 -2.995 -6.959 1.00 0.00 C ATOM 646 O LYS A 17 2.112 -1.791 -6.818 1.00 0.00 O ATOM 647 CB LYS A 17 3.994 -4.340 -6.292 1.00 0.00 C ATOM 648 CG LYS A 17 4.951 -3.161 -6.442 1.00 0.00 C ATOM 649 CD LYS A 17 6.227 -3.553 -7.171 1.00 0.00 C ATOM 650 CE LYS A 17 7.092 -2.341 -7.493 1.00 0.00 C ATOM 651 NZ LYS A 17 7.618 -1.670 -6.270 1.00 0.00 N ATOM 0 H LYS A 17 2.208 -5.987 -5.859 1.00 0.00 H new ATOM 0 HA LYS A 17 2.593 -3.416 -4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.387 -5.023 -5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.957 -4.890 -7.232 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.454 -2.358 -6.986 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.202 -2.770 -5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.795 -4.252 -6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.972 -4.073 -8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.928 -2.652 -8.120 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.508 -1.626 -8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.151 -0.748 -6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.427 -2.264 -5.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.644 -1.528 -6.366 1.00 0.00 H new ATOM 665 N SER A 18 1.518 -3.568 -8.016 1.00 0.00 N ATOM 666 CA SER A 18 0.976 -2.782 -9.117 1.00 0.00 C ATOM 667 C SER A 18 -0.150 -1.860 -8.640 1.00 0.00 C ATOM 668 O SER A 18 -0.121 -0.645 -8.870 1.00 0.00 O ATOM 669 CB SER A 18 0.481 -3.731 -10.207 1.00 0.00 C ATOM 670 OG SER A 18 0.318 -5.041 -9.685 1.00 0.00 O ATOM 0 H SER A 18 1.453 -4.578 -8.145 1.00 0.00 H new ATOM 0 HA SER A 18 1.762 -2.144 -9.521 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.467 -3.372 -10.608 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.191 -3.748 -11.034 1.00 0.00 H new ATOM 0 HG SER A 18 -0.627 -5.196 -9.478 1.00 0.00 H new ATOM 676 N GLU A 19 -1.126 -2.448 -7.966 1.00 0.00 N ATOM 677 CA GLU A 19 -2.269 -1.717 -7.445 1.00 0.00 C ATOM 678 C GLU A 19 -1.823 -0.644 -6.464 1.00 0.00 C ATOM 679 O GLU A 19 -2.293 0.491 -6.510 1.00 0.00 O ATOM 680 CB GLU A 19 -3.241 -2.672 -6.737 1.00 0.00 C ATOM 681 CG GLU A 19 -3.829 -3.755 -7.630 1.00 0.00 C ATOM 682 CD GLU A 19 -2.960 -4.995 -7.695 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.864 -4.930 -8.288 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.349 -6.026 -7.116 1.00 0.00 O ATOM 0 H GLU A 19 -1.147 -3.448 -7.765 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.773 -1.244 -8.288 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.721 -3.148 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.057 -2.088 -6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.817 -4.028 -7.260 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.963 -3.357 -8.636 1.00 0.00 H new ATOM 691 N ILE A 20 -0.924 -1.019 -5.572 1.00 0.00 N ATOM 692 CA ILE A 20 -0.426 -0.100 -4.561 1.00 0.00 C ATOM 693 C ILE A 20 0.451 0.999 -5.165 1.00 0.00 C ATOM 694 O ILE A 20 0.306 2.173 -4.826 1.00 0.00 O ATOM 695 CB ILE A 20 0.367 -0.864 -3.489 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.445 -2.051 -2.968 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.724 0.062 -2.345 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.313 -2.928 -1.992 1.00 0.00 C ATOM 0 H ILE A 20 -0.522 -1.955 -5.526 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.293 0.377 -4.105 1.00 0.00 H new ATOM 0 HB ILE A 20 1.285 -1.240 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.346 -1.678 -2.482 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.767 -2.658 -3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.286 -0.490 -1.592 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.332 0.885 -2.720 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.188 0.458 -1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.327 -3.748 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.200 -3.332 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.612 -2.336 -1.127 1.00 0.00 H new ATOM 710 N SER A 21 1.357 0.616 -6.057 1.00 0.00 N ATOM 711 CA SER A 21 2.254 1.568 -6.701 1.00 0.00 C ATOM 712 C SER A 21 1.491 2.557 -7.574 1.00 0.00 C ATOM 713 O SER A 21 2.017 3.607 -7.935 1.00 0.00 O ATOM 714 CB SER A 21 3.327 0.849 -7.519 1.00 0.00 C ATOM 715 OG SER A 21 4.214 0.139 -6.667 1.00 0.00 O ATOM 0 H SER A 21 1.490 -0.351 -6.352 1.00 0.00 H new ATOM 0 HA SER A 21 2.746 2.132 -5.909 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.856 0.159 -8.219 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.886 1.573 -8.112 1.00 0.00 H new ATOM 0 HG SER A 21 4.980 -0.182 -7.187 1.00 0.00 H new ATOM 721 N SER A 22 0.244 2.229 -7.902 1.00 0.00 N ATOM 722 CA SER A 22 -0.579 3.117 -8.710 1.00 0.00 C ATOM 723 C SER A 22 -0.868 4.412 -7.951 1.00 0.00 C ATOM 724 O SER A 22 -1.305 5.404 -8.529 1.00 0.00 O ATOM 725 CB SER A 22 -1.886 2.429 -9.112 1.00 0.00 C ATOM 726 OG SER A 22 -1.637 1.286 -9.914 1.00 0.00 O ATOM 0 H SER A 22 -0.214 1.361 -7.622 1.00 0.00 H new ATOM 0 HA SER A 22 -0.029 3.362 -9.619 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.436 2.136 -8.218 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.516 3.130 -9.659 1.00 0.00 H new ATOM 0 HG SER A 22 -1.283 0.564 -9.354 1.00 0.00 H new ATOM 732 N LEU A 23 -0.614 4.384 -6.649 1.00 0.00 N ATOM 733 CA LEU A 23 -0.831 5.544 -5.792 1.00 0.00 C ATOM 734 C LEU A 23 0.492 6.186 -5.375 1.00 0.00 C ATOM 735 O LEU A 23 0.577 6.832 -4.329 1.00 0.00 O ATOM 736 CB LEU A 23 -1.606 5.127 -4.548 1.00 0.00 C ATOM 737 CG LEU A 23 -3.052 4.691 -4.789 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.724 4.326 -3.475 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.828 5.791 -5.498 1.00 0.00 C ATOM 0 H LEU A 23 -0.255 3.564 -6.160 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.403 6.278 -6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.073 4.307 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.608 5.961 -3.846 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.044 3.808 -5.428 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.752 4.018 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.181 3.506 -3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.721 5.191 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.855 5.464 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.827 6.691 -4.883 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.359 6.007 -6.458 1.00 0.00 H new ATOM 751 N CYS A 24 1.514 6.002 -6.191 1.00 0.00 N ATOM 752 CA CYS A 24 2.831 6.564 -5.908 1.00 0.00 C ATOM 753 C CYS A 24 3.019 7.916 -6.586 1.00 0.00 C ATOM 754 O CYS A 24 2.188 8.272 -7.441 1.00 0.00 O ATOM 755 CB CYS A 24 3.934 5.606 -6.352 1.00 0.00 C ATOM 756 SG CYS A 24 4.043 4.087 -5.354 1.00 0.00 S ATOM 757 OXT CYS A 24 4.018 8.606 -6.260 1.00 0.00 O ATOM 0 H CYS A 24 1.461 5.467 -7.058 1.00 0.00 H new ATOM 0 HA CYS A 24 2.897 6.709 -4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.766 5.333 -7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.891 6.126 -6.309 1.00 0.00 H new