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 17 LYS NZ :NH3+ 145:sc= 0.973 (180deg=-0.644) USER MOD Set 1.2: A 21 SER OG : rot -86:sc= -1.85! USER MOD Single : A 1 ASP N :NH3+ -170:sc= 0.862 (180deg=0.749) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 65:sc= 1.24 USER MOD Single : A 9 SER OG : rot 79:sc= 0.0313 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 81:sc= 0.689 USER MOD Single : A 18 SER OG : rot 91:sc= 1.45 USER MOD Single : A 22 SER OG : rot 89:sc= 1.26 USER MOD Single : B 21 THR OG1 : rot -80:sc= 0.727 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 0.976 -8.373 -3.370 1.00 0.00 N ATOM 83 CA GLY B 6 -0.138 -9.290 -3.517 1.00 0.00 C ATOM 84 C GLY B 6 -0.559 -9.868 -2.186 1.00 0.00 C ATOM 85 O GLY B 6 -0.668 -11.084 -2.033 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.981 -8.770 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.141 -10.098 -4.194 1.00 0.00 H new ATOM 89 N VAL B 7 -0.793 -8.994 -1.213 1.00 0.00 N ATOM 90 CA VAL B 7 -1.199 -9.423 0.121 1.00 0.00 C ATOM 91 C VAL B 7 -2.281 -8.507 0.669 1.00 0.00 C ATOM 92 O VAL B 7 -2.767 -7.627 -0.035 1.00 0.00 O ATOM 93 CB VAL B 7 -0.011 -9.433 1.115 1.00 0.00 C ATOM 94 CG1 VAL B 7 1.040 -10.456 0.708 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.606 -8.045 1.230 1.00 0.00 C ATOM 0 H VAL B 7 -0.708 -7.983 -1.323 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.580 -10.439 0.021 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.397 -9.721 2.093 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.861 -10.439 1.425 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.593 -11.450 0.691 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.420 -10.212 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.439 -8.074 1.933 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.967 -7.725 0.253 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.146 -7.341 1.587 1.00 0.00 H new ATOM 105 N ARG B 8 -2.641 -8.701 1.930 1.00 0.00 N ATOM 106 CA ARG B 8 -3.648 -7.878 2.569 1.00 0.00 C ATOM 107 C ARG B 8 -3.011 -6.645 3.177 1.00 0.00 C ATOM 108 O ARG B 8 -2.029 -6.733 3.912 1.00 0.00 O ATOM 109 CB ARG B 8 -4.375 -8.644 3.670 1.00 0.00 C ATOM 110 CG ARG B 8 -5.161 -9.848 3.185 1.00 0.00 C ATOM 111 CD ARG B 8 -6.293 -9.428 2.267 1.00 0.00 C ATOM 112 NE ARG B 8 -7.160 -10.550 1.912 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.040 -11.111 2.743 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.266 -10.577 3.941 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.730 -12.178 2.355 1.00 0.00 N ATOM 0 H ARG B 8 -2.246 -9.426 2.530 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.367 -7.590 1.802 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.644 -8.976 4.408 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.056 -7.963 4.180 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -4.496 -10.532 2.658 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.564 -10.391 4.040 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.885 -8.653 2.754 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.879 -8.989 1.359 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.087 -10.929 0.968 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.765 -9.735 4.227 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.940 -11.009 4.573 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.586 -12.567 1.423 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.403 -12.608 2.989 1.00 0.00 H new ATOM 129 N LEU B 9 -3.597 -5.514 2.884 1.00 0.00 N ATOM 130 CA LEU B 9 -3.129 -4.232 3.409 1.00 0.00 C ATOM 131 C LEU B 9 -4.270 -3.521 4.120 1.00 0.00 C ATOM 132 O LEU B 9 -5.215 -3.058 3.484 1.00 0.00 O ATOM 133 CB LEU B 9 -2.589 -3.325 2.293 1.00 0.00 C ATOM 134 CG LEU B 9 -1.327 -3.799 1.559 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.308 -4.377 2.527 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.673 -4.800 0.470 1.00 0.00 C ATOM 0 H LEU B 9 -4.413 -5.442 2.276 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.317 -4.437 4.107 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.379 -3.189 1.555 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.383 -2.345 2.723 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.875 -2.928 1.084 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.574 -4.703 1.975 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.021 -3.615 3.251 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.745 -5.228 3.050 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.761 -5.119 -0.034 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.164 -5.666 0.914 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.343 -4.334 -0.253 1.00 0.00 H new ATOM 148 N CYS B 10 -4.192 -3.444 5.439 1.00 0.00 N ATOM 149 CA CYS B 10 -5.236 -2.800 6.218 1.00 0.00 C ATOM 150 C CYS B 10 -4.744 -1.499 6.854 1.00 0.00 C ATOM 151 O CYS B 10 -3.856 -1.513 7.708 1.00 0.00 O ATOM 152 CB CYS B 10 -5.728 -3.747 7.314 1.00 0.00 C ATOM 153 SG CYS B 10 -6.226 -5.391 6.704 1.00 0.00 S ATOM 0 H CYS B 10 -3.420 -3.818 5.990 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.054 -2.559 5.539 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -4.938 -3.870 8.055 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.575 -3.288 7.823 1.00 0.00 H new ATOM 158 N GLY B 11 -5.355 -0.388 6.445 1.00 0.00 N ATOM 159 CA GLY B 11 -5.019 0.925 6.986 1.00 0.00 C ATOM 160 C GLY B 11 -3.535 1.253 6.971 1.00 0.00 C ATOM 161 O GLY B 11 -2.968 1.589 5.933 1.00 0.00 O ATOM 0 H GLY B 11 -6.089 -0.373 5.737 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.552 1.686 6.416 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.381 0.984 8.013 1.00 0.00 H new ATOM 165 N ARG B 12 -2.914 1.169 8.144 1.00 0.00 N ATOM 166 CA ARG B 12 -1.494 1.466 8.303 1.00 0.00 C ATOM 167 C ARG B 12 -0.631 0.582 7.403 1.00 0.00 C ATOM 168 O ARG B 12 0.417 1.017 6.912 1.00 0.00 O ATOM 169 CB ARG B 12 -1.086 1.282 9.770 1.00 0.00 C ATOM 170 CG ARG B 12 0.362 1.652 10.062 1.00 0.00 C ATOM 171 CD ARG B 12 0.629 3.130 9.807 1.00 0.00 C ATOM 172 NE ARG B 12 -0.146 4.006 10.697 1.00 0.00 N ATOM 173 CZ ARG B 12 0.064 4.123 12.014 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.045 3.443 12.604 1.00 0.00 N ATOM 175 NH2 ARG B 12 -0.704 4.932 12.738 1.00 0.00 N ATOM 0 H ARG B 12 -3.380 0.894 9.009 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.330 2.502 8.006 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.739 1.890 10.397 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.249 0.242 10.054 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.596 1.414 11.100 1.00 0.00 H new ATOM 0 HG3 ARG B 12 1.024 1.050 9.439 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.692 3.332 9.940 1.00 0.00 H new ATOM 0 HD3 ARG B 12 0.387 3.366 8.771 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.894 4.562 10.283 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.643 2.828 12.052 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.199 3.537 13.608 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -1.451 5.462 12.290 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -0.546 5.023 13.742 1.00 0.00 H new ATOM 189 N GLU B 13 -1.085 -0.647 7.179 1.00 0.00 N ATOM 190 CA GLU B 13 -0.362 -1.582 6.333 1.00 0.00 C ATOM 191 C GLU B 13 -0.413 -1.092 4.903 1.00 0.00 C ATOM 192 O GLU B 13 0.562 -1.178 4.167 1.00 0.00 O ATOM 193 CB GLU B 13 -0.990 -2.976 6.426 1.00 0.00 C ATOM 194 CG GLU B 13 -0.057 -4.105 6.027 1.00 0.00 C ATOM 195 CD GLU B 13 1.101 -4.277 6.986 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.951 -3.366 7.074 1.00 0.00 O ATOM 197 OE2 GLU B 13 1.174 -5.323 7.655 1.00 0.00 O ATOM 0 H GLU B 13 -1.951 -1.016 7.573 1.00 0.00 H new ATOM 0 HA GLU B 13 0.674 -1.645 6.666 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.328 -3.143 7.449 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.874 -3.008 5.789 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.622 -5.036 5.976 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.331 -3.913 5.027 1.00 0.00 H new ATOM 204 N PHE B 14 -1.569 -0.558 4.547 1.00 0.00 N ATOM 205 CA PHE B 14 -1.825 -0.013 3.226 1.00 0.00 C ATOM 206 C PHE B 14 -0.884 1.140 2.921 1.00 0.00 C ATOM 207 O PHE B 14 -0.202 1.144 1.902 1.00 0.00 O ATOM 208 CB PHE B 14 -3.275 0.465 3.186 1.00 0.00 C ATOM 209 CG PHE B 14 -3.691 1.110 1.895 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.653 0.408 0.703 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.125 2.427 1.881 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.043 1.006 -0.479 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.513 3.030 0.704 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.472 2.320 -0.478 1.00 0.00 C ATOM 0 H PHE B 14 -2.368 -0.490 5.178 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.655 -0.782 2.472 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.929 -0.386 3.378 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.431 1.176 3.998 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.315 -0.618 0.697 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.159 2.987 2.804 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.013 0.448 -1.403 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.849 4.057 0.707 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.775 2.790 -1.402 1.00 0.00 H new ATOM 224 N ILE B 15 -0.857 2.113 3.815 1.00 0.00 N ATOM 225 CA ILE B 15 -0.009 3.285 3.646 1.00 0.00 C ATOM 226 C ILE B 15 1.466 2.906 3.561 1.00 0.00 C ATOM 227 O ILE B 15 2.167 3.334 2.641 1.00 0.00 O ATOM 228 CB ILE B 15 -0.214 4.298 4.794 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.695 4.673 4.909 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.638 5.542 4.569 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.007 5.565 6.091 1.00 0.00 C ATOM 0 H ILE B 15 -1.414 2.116 4.669 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.304 3.750 2.705 1.00 0.00 H new ATOM 0 HB ILE B 15 0.101 3.834 5.729 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.005 5.176 3.993 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.287 3.761 4.987 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.480 6.244 5.388 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.690 5.260 4.530 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.354 6.012 3.628 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.074 5.788 6.107 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.729 5.056 7.014 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.443 6.494 6.005 1.00 0.00 H new ATOM 243 N ARG B 16 1.943 2.094 4.501 1.00 0.00 N ATOM 244 CA ARG B 16 3.341 1.689 4.472 1.00 0.00 C ATOM 245 C ARG B 16 3.609 0.842 3.236 1.00 0.00 C ATOM 246 O ARG B 16 4.714 0.836 2.705 1.00 0.00 O ATOM 247 CB ARG B 16 3.735 0.929 5.732 1.00 0.00 C ATOM 248 CG ARG B 16 5.167 1.214 6.179 1.00 0.00 C ATOM 249 CD ARG B 16 5.250 2.383 7.162 1.00 0.00 C ATOM 250 NE ARG B 16 4.772 3.657 6.607 1.00 0.00 N ATOM 251 CZ ARG B 16 5.546 4.571 5.996 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.846 4.359 5.813 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.010 5.709 5.571 1.00 0.00 N ATOM 0 H ARG B 16 1.396 1.713 5.273 1.00 0.00 H new ATOM 0 HA ARG B 16 3.951 2.591 4.431 1.00 0.00 H new ATOM 0 HB2 ARG B 16 3.050 1.193 6.538 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.622 -0.141 5.555 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.584 0.321 6.645 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.780 1.434 5.305 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.666 2.142 8.050 1.00 0.00 H new ATOM 0 HD3 ARG B 16 6.284 2.503 7.484 1.00 0.00 H new ATOM 0 HE ARG B 16 3.777 3.864 6.692 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.272 3.491 6.138 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.417 5.064 5.347 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.015 5.887 5.709 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.593 6.405 5.107 1.00 0.00 H new ATOM 267 N ALA B 17 2.575 0.147 2.775 1.00 0.00 N ATOM 268 CA ALA B 17 2.674 -0.683 1.582 1.00 0.00 C ATOM 269 C ALA B 17 2.940 0.184 0.368 1.00 0.00 C ATOM 270 O ALA B 17 3.780 -0.143 -0.469 1.00 0.00 O ATOM 271 CB ALA B 17 1.406 -1.491 1.370 1.00 0.00 C ATOM 0 H ALA B 17 1.654 0.143 3.213 1.00 0.00 H new ATOM 0 HA ALA B 17 3.503 -1.378 1.721 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.509 -2.101 0.472 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.239 -2.138 2.231 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.559 -0.815 1.254 1.00 0.00 H new ATOM 277 N VAL B 18 2.229 1.305 0.302 1.00 0.00 N ATOM 278 CA VAL B 18 2.387 2.258 -0.790 1.00 0.00 C ATOM 279 C VAL B 18 3.819 2.725 -0.814 1.00 0.00 C ATOM 280 O VAL B 18 4.495 2.710 -1.844 1.00 0.00 O ATOM 281 CB VAL B 18 1.475 3.487 -0.600 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.644 4.475 -1.742 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.020 3.070 -0.466 1.00 0.00 C ATOM 0 H VAL B 18 1.534 1.577 0.997 1.00 0.00 H new ATOM 0 HA VAL B 18 2.114 1.764 -1.723 1.00 0.00 H new ATOM 0 HB VAL B 18 1.774 3.982 0.324 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.989 5.332 -1.582 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.680 4.812 -1.781 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.385 3.991 -2.683 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.602 3.956 -0.333 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.291 2.540 -1.366 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.093 2.415 0.398 1.00 0.00 H new ATOM 293 N ILE B 19 4.277 3.113 0.355 1.00 0.00 N ATOM 294 CA ILE B 19 5.631 3.575 0.518 1.00 0.00 C ATOM 295 C ILE B 19 6.614 2.510 0.075 1.00 0.00 C ATOM 296 O ILE B 19 7.493 2.768 -0.740 1.00 0.00 O ATOM 297 CB ILE B 19 5.925 3.916 1.989 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.814 4.790 2.574 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.273 4.597 2.108 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.466 5.987 1.727 1.00 0.00 C ATOM 0 H ILE B 19 3.724 3.116 1.212 1.00 0.00 H new ATOM 0 HA ILE B 19 5.743 4.469 -0.096 1.00 0.00 H new ATOM 0 HB ILE B 19 5.957 2.990 2.563 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.920 4.181 2.709 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.118 5.133 3.563 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.470 4.834 3.154 1.00 0.00 H new ATOM 0 HG22 ILE B 19 8.051 3.932 1.734 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.269 5.516 1.523 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.671 6.555 2.209 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.346 6.620 1.612 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.129 5.653 0.746 1.00 0.00 H new ATOM 312 N PHE B 20 6.448 1.319 0.635 1.00 0.00 N ATOM 313 CA PHE B 20 7.319 0.177 0.352 1.00 0.00 C ATOM 314 C PHE B 20 7.365 -0.195 -1.124 1.00 0.00 C ATOM 315 O PHE B 20 8.437 -0.446 -1.666 1.00 0.00 O ATOM 316 CB PHE B 20 6.872 -1.037 1.166 1.00 0.00 C ATOM 317 CG PHE B 20 7.832 -1.418 2.256 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.385 -0.456 3.088 1.00 0.00 C ATOM 319 CD2 PHE B 20 8.181 -2.745 2.447 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.267 -0.812 4.091 1.00 0.00 C ATOM 321 CE2 PHE B 20 9.061 -3.106 3.449 1.00 0.00 C ATOM 322 CZ PHE B 20 9.604 -2.139 4.272 1.00 0.00 C ATOM 0 H PHE B 20 5.704 1.113 1.301 1.00 0.00 H new ATOM 0 HA PHE B 20 8.326 0.481 0.638 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.898 -0.828 1.608 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.742 -1.886 0.495 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.124 0.583 2.951 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.761 -3.506 1.806 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.692 -0.054 4.732 1.00 0.00 H new ATOM 0 HE2 PHE B 20 9.324 -4.144 3.589 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.291 -2.420 5.056 1.00 0.00 H new ATOM 332 N THR B 21 6.212 -0.243 -1.766 1.00 0.00 N ATOM 333 CA THR B 21 6.147 -0.604 -3.172 1.00 0.00 C ATOM 334 C THR B 21 6.878 0.410 -4.045 1.00 0.00 C ATOM 335 O THR B 21 7.539 0.048 -5.020 1.00 0.00 O ATOM 336 CB THR B 21 4.691 -0.738 -3.651 1.00 0.00 C ATOM 337 OG1 THR B 21 3.919 0.378 -3.215 1.00 0.00 O ATOM 338 CG2 THR B 21 4.065 -2.027 -3.146 1.00 0.00 C ATOM 0 H THR B 21 5.309 -0.037 -1.338 1.00 0.00 H new ATOM 0 HA THR B 21 6.641 -1.571 -3.270 1.00 0.00 H new ATOM 0 HB THR B 21 4.699 -0.763 -4.741 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.664 0.253 -2.277 1.00 0.00 H new ATOM 0 HG21 THR B 21 3.036 -2.095 -3.500 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.634 -2.878 -3.519 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.075 -2.034 -2.056 1.00 0.00 H new ATOM 346 N CYS B 22 6.732 1.675 -3.701 1.00 0.00 N ATOM 347 CA CYS B 22 7.354 2.753 -4.455 1.00 0.00 C ATOM 348 C CYS B 22 8.840 2.929 -4.117 1.00 0.00 C ATOM 349 O CYS B 22 9.587 3.509 -4.903 1.00 0.00 O ATOM 350 CB CYS B 22 6.584 4.044 -4.211 1.00 0.00 C ATOM 351 SG CYS B 22 4.817 3.899 -4.616 1.00 0.00 S ATOM 0 H CYS B 22 6.184 1.986 -2.899 1.00 0.00 H new ATOM 0 HA CYS B 22 7.312 2.492 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.690 4.332 -3.165 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.024 4.843 -4.808 1.00 0.00 H new ATOM 356 N GLY B 23 9.271 2.437 -2.957 1.00 0.00 N ATOM 357 CA GLY B 23 10.672 2.573 -2.580 1.00 0.00 C ATOM 358 C GLY B 23 10.945 2.164 -1.144 1.00 0.00 C ATOM 359 O GLY B 23 12.030 1.689 -0.818 1.00 0.00 O ATOM 0 H GLY B 23 8.685 1.952 -2.278 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.282 1.964 -3.247 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.981 3.609 -2.722 1.00 0.00 H new ATOM 363 N GLY B 24 9.961 2.363 -0.286 1.00 0.00 N ATOM 364 CA GLY B 24 10.091 2.023 1.117 1.00 0.00 C ATOM 365 C GLY B 24 10.736 3.126 1.922 1.00 0.00 C ATOM 366 O GLY B 24 10.159 3.614 2.888 1.00 0.00 O ATOM 0 H GLY B 24 9.057 2.761 -0.540 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.105 1.807 1.528 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.683 1.113 1.214 1.00 0.00 H new ATOM 370 N SER B 25 11.926 3.532 1.523 1.00 0.00 N ATOM 371 CA SER B 25 12.633 4.598 2.215 1.00 0.00 C ATOM 372 C SER B 25 12.413 5.925 1.499 1.00 0.00 C ATOM 373 O SER B 25 13.355 6.653 1.188 1.00 0.00 O ATOM 374 CB SER B 25 14.121 4.264 2.308 1.00 0.00 C ATOM 375 OG SER B 25 14.308 2.952 2.812 1.00 0.00 O ATOM 0 H SER B 25 12.425 3.141 0.724 1.00 0.00 H new ATOM 0 HA SER B 25 12.240 4.690 3.227 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.581 4.350 1.323 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.621 4.983 2.957 1.00 0.00 H new ATOM 0 HG SER B 25 15.267 2.755 2.863 1.00 0.00 H new ATOM 381 N ARG B 26 11.153 6.225 1.232 1.00 0.00 N ATOM 382 CA ARG B 26 10.791 7.455 0.549 1.00 0.00 C ATOM 383 C ARG B 26 9.994 8.361 1.467 1.00 0.00 C ATOM 384 O ARG B 26 10.153 9.585 1.449 1.00 0.00 O ATOM 385 CB ARG B 26 9.992 7.139 -0.717 1.00 0.00 C ATOM 386 CG ARG B 26 9.671 8.355 -1.587 1.00 0.00 C ATOM 387 CD ARG B 26 10.924 9.112 -2.016 1.00 0.00 C ATOM 388 NE ARG B 26 11.476 9.929 -0.933 1.00 0.00 N ATOM 389 CZ ARG B 26 12.614 10.614 -1.008 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.336 10.592 -2.126 1.00 0.00 N ATOM 391 NH2 ARG B 26 13.029 11.319 0.037 1.00 0.00 N ATOM 0 H ARG B 26 10.361 5.631 1.479 1.00 0.00 H new ATOM 0 HA ARG B 26 11.705 7.976 0.265 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.552 6.419 -1.314 1.00 0.00 H new ATOM 0 HB3 ARG B 26 9.057 6.657 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG B 26 9.125 8.030 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.014 9.028 -1.037 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.678 8.401 -2.353 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.687 9.751 -2.866 1.00 0.00 H new ATOM 0 HE ARG B 26 10.951 9.976 -0.060 1.00 0.00 H new ATOM 0 HH11 ARG B 26 13.017 10.049 -2.928 1.00 0.00 H new ATOM 0 HH12 ARG B 26 14.208 11.118 -2.180 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.476 11.334 0.894 1.00 0.00 H new ATOM 0 HH22 ARG B 26 13.901 11.845 -0.017 1.00 0.00 H new ATOM 405 N TRP B 27 9.133 7.737 2.239 1.00 0.00 N ATOM 406 CA TRP B 27 8.250 8.426 3.174 1.00 0.00 C ATOM 407 C TRP B 27 7.524 7.409 4.055 1.00 0.00 C ATOM 408 O TRP B 27 8.147 6.386 4.416 1.00 0.00 O ATOM 409 CB TRP B 27 7.227 9.323 2.432 1.00 0.00 C ATOM 410 CG TRP B 27 6.751 8.806 1.087 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.935 7.561 0.556 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.994 9.538 0.113 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.363 7.480 -0.687 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.769 8.676 -0.979 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.483 10.838 0.057 1.00 0.00 C ATOM 416 CZ2 TRP B 27 5.062 9.072 -2.109 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.779 11.228 -1.066 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.573 10.347 -2.136 1.00 0.00 C ATOM 419 OXT TRP B 27 6.336 7.620 4.371 1.00 0.00 O ATOM 0 H TRP B 27 9.019 6.723 2.241 1.00 0.00 H new ATOM 0 HA TRP B 27 8.863 9.072 3.803 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.358 9.460 3.076 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.674 10.306 2.285 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.458 6.754 1.047 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.378 6.661 -1.295 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.636 11.525 0.876 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.905 8.395 -2.936 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.380 12.230 -1.120 1.00 0.00 H new ATOM 0 HH2 TRP B 27 4.017 10.683 -2.999 1.00 0.00 H new ATOM 431 N ASP A 1 -13.674 7.735 -1.650 1.00 0.00 N ATOM 432 CA ASP A 1 -12.473 8.318 -2.293 1.00 0.00 C ATOM 433 C ASP A 1 -11.779 7.260 -3.134 1.00 0.00 C ATOM 434 O ASP A 1 -12.422 6.345 -3.643 1.00 0.00 O ATOM 435 CB ASP A 1 -11.523 8.811 -1.200 1.00 0.00 C ATOM 436 CG ASP A 1 -10.991 7.666 -0.368 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.672 6.624 -0.303 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.899 7.801 0.207 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.238 8.493 -1.216 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.247 7.243 -2.365 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.381 7.058 -0.916 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.762 9.149 -2.937 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.691 9.348 -1.655 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.045 9.518 -0.555 1.00 0.00 H new ATOM 445 N VAL A 2 -10.466 7.379 -3.247 1.00 0.00 N ATOM 446 CA VAL A 2 -9.668 6.428 -3.995 1.00 0.00 C ATOM 447 C VAL A 2 -8.827 5.577 -3.043 1.00 0.00 C ATOM 448 O VAL A 2 -8.724 4.363 -3.207 1.00 0.00 O ATOM 449 CB VAL A 2 -8.732 7.141 -4.993 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.957 6.132 -5.831 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.519 8.088 -5.889 1.00 0.00 C ATOM 0 H VAL A 2 -9.928 8.135 -2.824 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.355 5.791 -4.553 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.014 7.728 -4.419 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.305 6.661 -6.526 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.355 5.502 -5.177 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.656 5.511 -6.391 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.839 8.580 -6.585 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.265 7.524 -6.449 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.017 8.839 -5.276 1.00 0.00 H new ATOM 461 N LEU A 3 -8.217 6.226 -2.052 1.00 0.00 N ATOM 462 CA LEU A 3 -7.369 5.527 -1.090 1.00 0.00 C ATOM 463 C LEU A 3 -8.164 4.643 -0.152 1.00 0.00 C ATOM 464 O LEU A 3 -7.909 3.452 -0.094 1.00 0.00 O ATOM 465 CB LEU A 3 -6.514 6.511 -0.289 1.00 0.00 C ATOM 466 CG LEU A 3 -5.118 6.767 -0.860 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.208 7.281 -2.286 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.355 7.747 0.017 1.00 0.00 C ATOM 0 H LEU A 3 -8.294 7.231 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.712 4.881 -1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.044 7.461 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.411 6.135 0.729 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.574 5.823 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.204 7.457 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.713 6.542 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.771 8.214 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.364 7.917 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.897 8.692 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.256 7.336 1.022 1.00 0.00 H new ATOM 480 N ALA A 4 -9.126 5.204 0.570 1.00 0.00 N ATOM 481 CA ALA A 4 -9.937 4.406 1.482 1.00 0.00 C ATOM 482 C ALA A 4 -10.675 3.331 0.697 1.00 0.00 C ATOM 483 O ALA A 4 -10.857 2.209 1.171 1.00 0.00 O ATOM 484 CB ALA A 4 -10.907 5.274 2.268 1.00 0.00 C ATOM 0 H ALA A 4 -9.362 6.196 0.543 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.279 3.928 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.496 4.647 2.938 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.349 6.006 2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.573 5.792 1.578 1.00 0.00 H new ATOM 490 N GLY A 5 -11.063 3.682 -0.526 1.00 0.00 N ATOM 491 CA GLY A 5 -11.744 2.740 -1.390 1.00 0.00 C ATOM 492 C GLY A 5 -10.861 1.551 -1.720 1.00 0.00 C ATOM 493 O GLY A 5 -11.292 0.399 -1.617 1.00 0.00 O ATOM 0 H GLY A 5 -10.916 4.606 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.657 2.394 -0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -12.043 3.240 -2.311 1.00 0.00 H new ATOM 497 N LEU A 6 -9.611 1.823 -2.090 1.00 0.00 N ATOM 498 CA LEU A 6 -8.671 0.759 -2.406 1.00 0.00 C ATOM 499 C LEU A 6 -8.230 0.070 -1.122 1.00 0.00 C ATOM 500 O LEU A 6 -8.104 -1.146 -1.070 1.00 0.00 O ATOM 501 CB LEU A 6 -7.457 1.307 -3.163 1.00 0.00 C ATOM 502 CG LEU A 6 -6.483 0.246 -3.683 1.00 0.00 C ATOM 503 CD1 LEU A 6 -7.183 -0.694 -4.654 1.00 0.00 C ATOM 504 CD2 LEU A 6 -5.287 0.903 -4.351 1.00 0.00 C ATOM 0 H LEU A 6 -9.231 2.766 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.167 0.034 -3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.811 1.898 -4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.914 1.985 -2.505 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.128 -0.338 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.474 -1.441 -5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.009 -1.192 -4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.567 -0.123 -5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.605 0.134 -4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.627 1.512 -5.189 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.769 1.535 -3.630 1.00 0.00 H new ATOM 516 N SER A 7 -8.019 0.874 -0.085 1.00 0.00 N ATOM 517 CA SER A 7 -7.605 0.395 1.228 1.00 0.00 C ATOM 518 C SER A 7 -8.551 -0.694 1.725 1.00 0.00 C ATOM 519 O SER A 7 -8.113 -1.741 2.214 1.00 0.00 O ATOM 520 CB SER A 7 -7.582 1.578 2.209 1.00 0.00 C ATOM 521 OG SER A 7 -7.151 1.186 3.503 1.00 0.00 O ATOM 0 H SER A 7 -8.132 1.887 -0.134 1.00 0.00 H new ATOM 0 HA SER A 7 -6.607 -0.037 1.157 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.920 2.354 1.826 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.579 2.014 2.275 1.00 0.00 H new ATOM 0 HG SER A 7 -7.148 1.965 4.097 1.00 0.00 H new ATOM 527 N SER A 8 -9.849 -0.454 1.575 1.00 0.00 N ATOM 528 CA SER A 8 -10.860 -1.413 1.989 1.00 0.00 C ATOM 529 C SER A 8 -10.691 -2.725 1.229 1.00 0.00 C ATOM 530 O SER A 8 -10.772 -3.807 1.807 1.00 0.00 O ATOM 531 CB SER A 8 -12.258 -0.837 1.752 1.00 0.00 C ATOM 532 OG SER A 8 -12.429 0.387 2.446 1.00 0.00 O ATOM 0 H SER A 8 -10.225 0.402 1.167 1.00 0.00 H new ATOM 0 HA SER A 8 -10.738 -1.613 3.054 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.413 -0.679 0.685 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.011 -1.554 2.081 1.00 0.00 H new ATOM 0 HG SER A 8 -11.820 1.060 2.076 1.00 0.00 H new ATOM 538 N SER A 9 -10.436 -2.621 -0.069 1.00 0.00 N ATOM 539 CA SER A 9 -10.236 -3.791 -0.912 1.00 0.00 C ATOM 540 C SER A 9 -8.907 -4.470 -0.591 1.00 0.00 C ATOM 541 O SER A 9 -8.824 -5.691 -0.575 1.00 0.00 O ATOM 542 CB SER A 9 -10.300 -3.385 -2.383 1.00 0.00 C ATOM 543 OG SER A 9 -11.516 -2.706 -2.656 1.00 0.00 O ATOM 0 H SER A 9 -10.363 -1.732 -0.563 1.00 0.00 H new ATOM 0 HA SER A 9 -11.031 -4.509 -0.712 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.454 -2.742 -2.627 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.220 -4.270 -3.015 1.00 0.00 H new ATOM 0 HG SER A 9 -11.450 -1.779 -2.344 1.00 0.00 H new ATOM 549 N CYS A 10 -7.876 -3.676 -0.324 1.00 0.00 N ATOM 550 CA CYS A 10 -6.559 -4.212 0.009 1.00 0.00 C ATOM 551 C CYS A 10 -6.619 -5.038 1.291 1.00 0.00 C ATOM 552 O CYS A 10 -5.887 -6.010 1.451 1.00 0.00 O ATOM 553 CB CYS A 10 -5.533 -3.085 0.158 1.00 0.00 C ATOM 554 SG CYS A 10 -5.160 -2.191 -1.387 1.00 0.00 S ATOM 0 H CYS A 10 -7.926 -2.657 -0.331 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.246 -4.860 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.901 -2.372 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.607 -3.504 0.553 1.00 0.00 H new ATOM 559 N CYS A 11 -7.489 -4.648 2.204 1.00 0.00 N ATOM 560 CA CYS A 11 -7.633 -5.366 3.463 1.00 0.00 C ATOM 561 C CYS A 11 -8.598 -6.541 3.299 1.00 0.00 C ATOM 562 O CYS A 11 -8.379 -7.626 3.840 1.00 0.00 O ATOM 563 CB CYS A 11 -8.123 -4.414 4.557 1.00 0.00 C ATOM 564 SG CYS A 11 -8.182 -5.152 6.221 1.00 0.00 S ATOM 0 H CYS A 11 -8.106 -3.842 2.101 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.661 -5.761 3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.470 -3.541 4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.120 -4.059 4.294 1.00 0.00 H new ATOM 569 N LYS A 12 -9.671 -6.303 2.553 1.00 0.00 N ATOM 570 CA LYS A 12 -10.705 -7.306 2.305 1.00 0.00 C ATOM 571 C LYS A 12 -10.224 -8.420 1.387 1.00 0.00 C ATOM 572 O LYS A 12 -10.440 -9.599 1.659 1.00 0.00 O ATOM 573 CB LYS A 12 -11.916 -6.624 1.673 1.00 0.00 C ATOM 574 CG LYS A 12 -13.098 -7.538 1.400 1.00 0.00 C ATOM 575 CD LYS A 12 -14.332 -6.734 1.011 1.00 0.00 C ATOM 576 CE LYS A 12 -14.029 -5.758 -0.118 1.00 0.00 C ATOM 577 NZ LYS A 12 -15.217 -4.935 -0.481 1.00 0.00 N ATOM 0 H LYS A 12 -9.851 -5.407 2.101 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.965 -7.758 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.244 -5.818 2.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.607 -6.165 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.846 -8.234 0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.313 -8.135 2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.127 -7.413 0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.699 -6.186 1.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.211 -5.102 0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.690 -6.311 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.966 -4.285 -1.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.990 -5.558 -0.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.525 -4.386 0.347 1.00 0.00 H new ATOM 591 N TRP A 13 -9.609 -8.041 0.282 1.00 0.00 N ATOM 592 CA TRP A 13 -9.140 -9.005 -0.692 1.00 0.00 C ATOM 593 C TRP A 13 -7.620 -8.997 -0.801 1.00 0.00 C ATOM 594 O TRP A 13 -6.987 -10.050 -0.899 1.00 0.00 O ATOM 595 CB TRP A 13 -9.759 -8.705 -2.059 1.00 0.00 C ATOM 596 CG TRP A 13 -11.251 -8.847 -2.084 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.987 -9.860 -1.541 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.187 -7.948 -2.685 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.324 -9.643 -1.765 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.473 -8.477 -2.468 1.00 0.00 C ATOM 601 CE3 TRP A 13 -12.064 -6.746 -3.387 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.625 -7.844 -2.925 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.208 -6.119 -3.842 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.475 -6.670 -3.609 1.00 0.00 C ATOM 0 H TRP A 13 -9.423 -7.068 0.037 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.448 -9.996 -0.358 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.494 -7.690 -2.354 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.326 -9.376 -2.800 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.578 -10.708 -1.012 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.083 -10.251 -1.458 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -11.091 -6.314 -3.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.603 -8.265 -2.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -13.124 -5.190 -4.386 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.351 -6.157 -3.977 1.00 0.00 H new ATOM 615 N GLY A 14 -7.044 -7.805 -0.786 1.00 0.00 N ATOM 616 CA GLY A 14 -5.609 -7.657 -0.896 1.00 0.00 C ATOM 617 C GLY A 14 -5.234 -6.910 -2.155 1.00 0.00 C ATOM 618 O GLY A 14 -6.069 -6.735 -3.040 1.00 0.00 O ATOM 0 H GLY A 14 -7.554 -6.926 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.228 -7.123 -0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.138 -8.640 -0.899 1.00 0.00 H new ATOM 622 N CYS A 15 -3.996 -6.450 -2.232 1.00 0.00 N ATOM 623 CA CYS A 15 -3.543 -5.695 -3.394 1.00 0.00 C ATOM 624 C CYS A 15 -2.111 -6.062 -3.770 1.00 0.00 C ATOM 625 O CYS A 15 -1.300 -6.428 -2.905 1.00 0.00 O ATOM 626 CB CYS A 15 -3.649 -4.190 -3.124 1.00 0.00 C ATOM 627 SG CYS A 15 -5.353 -3.598 -2.839 1.00 0.00 S ATOM 0 H CYS A 15 -3.289 -6.584 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.189 -5.953 -4.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.041 -3.945 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.226 -3.650 -3.971 1.00 0.00 H new ATOM 632 N SER A 16 -1.811 -5.967 -5.061 1.00 0.00 N ATOM 633 CA SER A 16 -0.489 -6.284 -5.579 1.00 0.00 C ATOM 634 C SER A 16 0.353 -5.021 -5.680 1.00 0.00 C ATOM 635 O SER A 16 -0.164 -3.910 -5.551 1.00 0.00 O ATOM 636 CB SER A 16 -0.605 -6.958 -6.944 1.00 0.00 C ATOM 637 OG SER A 16 -1.663 -7.899 -6.950 1.00 0.00 O ATOM 0 H SER A 16 -2.477 -5.669 -5.774 1.00 0.00 H new ATOM 0 HA SER A 16 0.001 -6.974 -4.892 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.777 -6.205 -7.713 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.333 -7.456 -7.190 1.00 0.00 H new ATOM 0 HG SER A 16 -2.514 -7.434 -7.092 1.00 0.00 H new ATOM 643 N LYS A 17 1.649 -5.199 -5.903 1.00 0.00 N ATOM 644 CA LYS A 17 2.575 -4.078 -6.012 1.00 0.00 C ATOM 645 C LYS A 17 2.123 -3.093 -7.069 1.00 0.00 C ATOM 646 O LYS A 17 2.282 -1.895 -6.909 1.00 0.00 O ATOM 647 CB LYS A 17 3.974 -4.566 -6.377 1.00 0.00 C ATOM 648 CG LYS A 17 5.032 -3.474 -6.293 1.00 0.00 C ATOM 649 CD LYS A 17 6.264 -3.812 -7.115 1.00 0.00 C ATOM 650 CE LYS A 17 7.372 -2.787 -6.908 1.00 0.00 C ATOM 651 NZ LYS A 17 6.922 -1.395 -7.199 1.00 0.00 N ATOM 0 H LYS A 17 2.085 -6.115 -6.013 1.00 0.00 H new ATOM 0 HA LYS A 17 2.594 -3.585 -5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.252 -5.384 -5.712 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.958 -4.970 -7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.610 -2.532 -6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.320 -3.327 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.627 -4.802 -6.839 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.998 -3.853 -8.171 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.727 -2.843 -5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.217 -3.035 -7.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.392 -0.735 -6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.168 -1.148 -8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.892 -1.330 -7.074 1.00 0.00 H new ATOM 665 N SER A 18 1.574 -3.611 -8.145 1.00 0.00 N ATOM 666 CA SER A 18 1.108 -2.777 -9.241 1.00 0.00 C ATOM 667 C SER A 18 0.040 -1.788 -8.769 1.00 0.00 C ATOM 668 O SER A 18 0.158 -0.575 -8.983 1.00 0.00 O ATOM 669 CB SER A 18 0.569 -3.671 -10.354 1.00 0.00 C ATOM 670 OG SER A 18 0.314 -4.977 -9.859 1.00 0.00 O ATOM 0 H SER A 18 1.437 -4.611 -8.289 1.00 0.00 H new ATOM 0 HA SER A 18 1.944 -2.190 -9.622 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.348 -3.244 -10.761 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.288 -3.719 -11.171 1.00 0.00 H new ATOM 0 HG SER A 18 -0.610 -5.031 -9.538 1.00 0.00 H new ATOM 676 N GLU A 19 -0.984 -2.316 -8.115 1.00 0.00 N ATOM 677 CA GLU A 19 -2.083 -1.516 -7.597 1.00 0.00 C ATOM 678 C GLU A 19 -1.587 -0.500 -6.581 1.00 0.00 C ATOM 679 O GLU A 19 -2.000 0.657 -6.585 1.00 0.00 O ATOM 680 CB GLU A 19 -3.131 -2.416 -6.927 1.00 0.00 C ATOM 681 CG GLU A 19 -3.778 -3.440 -7.847 1.00 0.00 C ATOM 682 CD GLU A 19 -2.987 -4.729 -7.928 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.903 -4.732 -8.545 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.427 -5.734 -7.334 1.00 0.00 O ATOM 0 H GLU A 19 -1.076 -3.315 -7.928 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.532 -0.990 -8.439 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.660 -2.942 -6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.912 -1.785 -6.503 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.785 -3.657 -7.492 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.877 -3.015 -8.846 1.00 0.00 H new ATOM 691 N ILE A 20 -0.723 -0.959 -5.692 1.00 0.00 N ATOM 692 CA ILE A 20 -0.191 -0.117 -4.634 1.00 0.00 C ATOM 693 C ILE A 20 0.780 0.948 -5.151 1.00 0.00 C ATOM 694 O ILE A 20 0.715 2.101 -4.736 1.00 0.00 O ATOM 695 CB ILE A 20 0.500 -0.979 -3.567 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.432 -2.110 -3.122 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.884 -0.128 -2.376 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.180 -3.039 -2.100 1.00 0.00 C ATOM 0 H ILE A 20 -0.373 -1.917 -5.682 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.039 0.409 -4.196 1.00 0.00 H new ATOM 0 HB ILE A 20 1.403 -1.411 -3.997 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.341 -1.676 -2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.727 -2.690 -3.996 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.373 -0.750 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.567 0.659 -2.696 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.011 0.322 -1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.540 -3.813 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.073 -3.503 -2.519 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.449 -2.473 -1.208 1.00 0.00 H new ATOM 710 N SER A 21 1.680 0.564 -6.043 1.00 0.00 N ATOM 711 CA SER A 21 2.654 1.506 -6.583 1.00 0.00 C ATOM 712 C SER A 21 1.976 2.613 -7.389 1.00 0.00 C ATOM 713 O SER A 21 2.482 3.732 -7.466 1.00 0.00 O ATOM 714 CB SER A 21 3.689 0.782 -7.449 1.00 0.00 C ATOM 715 OG SER A 21 4.449 -0.130 -6.671 1.00 0.00 O ATOM 0 H SER A 21 1.758 -0.385 -6.407 1.00 0.00 H new ATOM 0 HA SER A 21 3.164 1.967 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.186 0.248 -8.255 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.353 1.510 -7.915 1.00 0.00 H new ATOM 0 HG SER A 21 5.205 0.340 -6.262 1.00 0.00 H new ATOM 721 N SER A 22 0.824 2.294 -7.976 1.00 0.00 N ATOM 722 CA SER A 22 0.075 3.265 -8.773 1.00 0.00 C ATOM 723 C SER A 22 -0.522 4.368 -7.900 1.00 0.00 C ATOM 724 O SER A 22 -1.186 5.277 -8.397 1.00 0.00 O ATOM 725 CB SER A 22 -1.031 2.560 -9.559 1.00 0.00 C ATOM 726 OG SER A 22 -0.494 1.561 -10.412 1.00 0.00 O ATOM 0 H SER A 22 0.389 1.373 -7.915 1.00 0.00 H new ATOM 0 HA SER A 22 0.771 3.731 -9.470 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.742 2.108 -8.867 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.583 3.290 -10.151 1.00 0.00 H new ATOM 0 HG SER A 22 -0.431 0.714 -9.924 1.00 0.00 H new ATOM 732 N LEU A 23 -0.289 4.274 -6.602 1.00 0.00 N ATOM 733 CA LEU A 23 -0.796 5.253 -5.658 1.00 0.00 C ATOM 734 C LEU A 23 0.203 6.390 -5.440 1.00 0.00 C ATOM 735 O LEU A 23 -0.141 7.417 -4.853 1.00 0.00 O ATOM 736 CB LEU A 23 -1.119 4.564 -4.337 1.00 0.00 C ATOM 737 CG LEU A 23 -2.305 3.602 -4.393 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.408 2.816 -3.100 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.596 4.363 -4.659 1.00 0.00 C ATOM 0 H LEU A 23 0.253 3.522 -6.176 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.704 5.693 -6.070 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.238 4.015 -4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.322 5.327 -3.585 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.144 2.901 -5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.257 2.135 -3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.493 2.243 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.548 3.504 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.430 3.663 -4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.764 5.085 -3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.520 4.887 -5.612 1.00 0.00 H new ATOM 751 N CYS A 24 1.433 6.204 -5.909 1.00 0.00 N ATOM 752 CA CYS A 24 2.468 7.226 -5.763 1.00 0.00 C ATOM 753 C CYS A 24 2.480 8.160 -6.967 1.00 0.00 C ATOM 754 O CYS A 24 2.101 7.706 -8.068 1.00 0.00 O ATOM 755 CB CYS A 24 3.840 6.581 -5.595 1.00 0.00 C ATOM 756 SG CYS A 24 4.039 5.673 -4.030 1.00 0.00 S ATOM 757 OXT CYS A 24 2.877 9.333 -6.804 1.00 0.00 O ATOM 0 H CYS A 24 1.738 5.359 -6.392 1.00 0.00 H new ATOM 0 HA CYS A 24 2.240 7.809 -4.870 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.014 5.897 -6.426 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.605 7.355 -5.655 1.00 0.00 H new