USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 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+ 158:sc= 2.55 (180deg=0.0345) USER MOD Set 1.2: A 21 SER OG : rot 53:sc= -0.156! USER MOD Single : A 1 ASP N :NH3+ -136:sc= 0.295 (180deg=-1.72!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 69:sc= 1.28 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 143:sc= -1.53 (180deg=-1.82) USER MOD Single : A 16 SER OG : rot 78:sc= 0.901 USER MOD Single : A 18 SER OG : rot 100:sc= 1.37 USER MOD Single : A 22 SER OG : rot 61:sc= 0.803 USER MOD Single : B 21 THR OG1 : rot 2:sc=0.000533 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.473 -8.186 -2.939 1.00 0.00 N ATOM 83 CA GLY B 6 0.408 -9.071 -3.375 1.00 0.00 C ATOM 84 C GLY B 6 -0.248 -9.772 -2.209 1.00 0.00 C ATOM 85 O GLY B 6 -0.316 -10.999 -2.176 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.340 -8.498 -3.923 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.810 -9.812 -4.066 1.00 0.00 H new ATOM 89 N VAL B 7 -0.728 -8.991 -1.248 1.00 0.00 N ATOM 90 CA VAL B 7 -1.376 -9.541 -0.059 1.00 0.00 C ATOM 91 C VAL B 7 -2.450 -8.588 0.447 1.00 0.00 C ATOM 92 O VAL B 7 -2.802 -7.630 -0.235 1.00 0.00 O ATOM 93 CB VAL B 7 -0.366 -9.804 1.092 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.551 -10.975 0.773 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.452 -8.553 1.384 1.00 0.00 C ATOM 0 H VAL B 7 -0.681 -7.972 -1.268 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.819 -10.492 -0.355 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.940 -10.063 1.982 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.244 -11.130 1.600 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.046 -11.875 0.626 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.113 -10.760 -0.136 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.153 -8.757 2.193 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.004 -8.262 0.490 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.215 -7.743 1.678 1.00 0.00 H new ATOM 105 N ARG B 8 -2.952 -8.843 1.649 1.00 0.00 N ATOM 106 CA ARG B 8 -3.965 -7.996 2.249 1.00 0.00 C ATOM 107 C ARG B 8 -3.301 -6.869 3.023 1.00 0.00 C ATOM 108 O ARG B 8 -2.396 -7.095 3.829 1.00 0.00 O ATOM 109 CB ARG B 8 -4.864 -8.805 3.182 1.00 0.00 C ATOM 110 CG ARG B 8 -5.492 -10.021 2.518 1.00 0.00 C ATOM 111 CD ARG B 8 -6.367 -10.808 3.479 1.00 0.00 C ATOM 112 NE ARG B 8 -7.491 -10.019 3.984 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.452 -10.503 4.769 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.448 -11.786 5.123 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.422 -9.703 5.195 1.00 0.00 N ATOM 0 H ARG B 8 -2.670 -9.635 2.227 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.581 -7.577 1.453 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.280 -9.132 4.042 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.656 -8.159 3.561 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.089 -9.700 1.665 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.706 -10.669 2.131 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.748 -11.696 2.975 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.762 -11.152 4.318 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.542 -9.036 3.718 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.707 -12.404 4.793 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.186 -12.151 5.724 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.430 -8.721 4.921 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.159 -10.071 5.796 1.00 0.00 H new ATOM 129 N LEU B 9 -3.756 -5.666 2.763 1.00 0.00 N ATOM 130 CA LEU B 9 -3.229 -4.471 3.413 1.00 0.00 C ATOM 131 C LEU B 9 -4.351 -3.700 4.098 1.00 0.00 C ATOM 132 O LEU B 9 -5.253 -3.186 3.441 1.00 0.00 O ATOM 133 CB LEU B 9 -2.526 -3.567 2.389 1.00 0.00 C ATOM 134 CG LEU B 9 -1.135 -4.021 1.921 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.311 -4.540 3.089 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.238 -5.067 0.824 1.00 0.00 C ATOM 0 H LEU B 9 -4.504 -5.479 2.095 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.504 -4.783 4.164 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.169 -3.478 1.513 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.433 -2.570 2.820 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.624 -3.152 1.506 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.669 -4.855 2.731 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.190 -3.749 3.829 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.821 -5.389 3.545 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.238 -5.368 0.514 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.779 -5.936 1.199 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.772 -4.648 -0.029 1.00 0.00 H new ATOM 148 N CYS B 10 -4.299 -3.624 5.419 1.00 0.00 N ATOM 149 CA CYS B 10 -5.325 -2.919 6.177 1.00 0.00 C ATOM 150 C CYS B 10 -4.795 -1.621 6.772 1.00 0.00 C ATOM 151 O CYS B 10 -3.897 -1.643 7.615 1.00 0.00 O ATOM 152 CB CYS B 10 -5.856 -3.806 7.303 1.00 0.00 C ATOM 153 SG CYS B 10 -6.626 -5.356 6.737 1.00 0.00 S ATOM 0 H CYS B 10 -3.561 -4.039 5.988 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.130 -2.677 5.483 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.034 -4.047 7.978 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.587 -3.241 7.881 1.00 0.00 H new ATOM 158 N GLY B 11 -5.384 -0.506 6.344 1.00 0.00 N ATOM 159 CA GLY B 11 -5.015 0.816 6.842 1.00 0.00 C ATOM 160 C GLY B 11 -3.520 1.066 6.907 1.00 0.00 C ATOM 161 O GLY B 11 -2.885 1.374 5.901 1.00 0.00 O ATOM 0 H GLY B 11 -6.127 -0.494 5.645 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.470 1.572 6.202 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.437 0.946 7.839 1.00 0.00 H new ATOM 165 N ARG B 12 -2.973 0.937 8.109 1.00 0.00 N ATOM 166 CA ARG B 12 -1.551 1.145 8.369 1.00 0.00 C ATOM 167 C ARG B 12 -0.669 0.300 7.453 1.00 0.00 C ATOM 168 O ARG B 12 0.384 0.758 6.993 1.00 0.00 O ATOM 169 CB ARG B 12 -1.248 0.796 9.830 1.00 0.00 C ATOM 170 CG ARG B 12 0.235 0.779 10.174 1.00 0.00 C ATOM 171 CD ARG B 12 0.471 0.199 11.561 1.00 0.00 C ATOM 172 NE ARG B 12 1.888 0.204 11.943 1.00 0.00 N ATOM 173 CZ ARG B 12 2.811 -0.629 11.446 1.00 0.00 C ATOM 174 NH1 ARG B 12 2.481 -1.563 10.561 1.00 0.00 N ATOM 175 NH2 ARG B 12 4.075 -0.529 11.851 1.00 0.00 N ATOM 0 H ARG B 12 -3.507 0.683 8.940 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.326 2.193 8.170 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.751 1.516 10.475 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.672 -0.183 10.053 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.776 0.190 9.434 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.633 1.793 10.128 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -0.100 0.772 12.292 1.00 0.00 H new ATOM 0 HD3 ARG B 12 0.094 -0.823 11.592 1.00 0.00 H new ATOM 0 HE ARG B 12 2.191 0.890 12.635 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.513 -1.653 10.251 1.00 0.00 H new ATOM 0 HH12 ARG B 12 3.195 -2.190 10.191 1.00 0.00 H new ATOM 0 HH21 ARG B 12 4.336 0.180 12.537 1.00 0.00 H new ATOM 0 HH22 ARG B 12 4.782 -1.161 11.476 1.00 0.00 H new ATOM 189 N GLU B 13 -1.098 -0.926 7.189 1.00 0.00 N ATOM 190 CA GLU B 13 -0.339 -1.826 6.343 1.00 0.00 C ATOM 191 C GLU B 13 -0.404 -1.344 4.913 1.00 0.00 C ATOM 192 O GLU B 13 0.566 -1.428 4.170 1.00 0.00 O ATOM 193 CB GLU B 13 -0.877 -3.254 6.454 1.00 0.00 C ATOM 194 CG GLU B 13 -1.007 -3.759 7.886 1.00 0.00 C ATOM 195 CD GLU B 13 0.236 -3.515 8.723 1.00 0.00 C ATOM 196 OE1 GLU B 13 0.424 -2.374 9.198 1.00 0.00 O ATOM 197 OE2 GLU B 13 1.036 -4.458 8.891 1.00 0.00 O ATOM 0 H GLU B 13 -1.968 -1.317 7.550 1.00 0.00 H new ATOM 0 HA GLU B 13 0.700 -1.833 6.672 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.854 -3.301 5.973 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.217 -3.924 5.902 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.858 -3.270 8.361 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.222 -4.828 7.869 1.00 0.00 H new ATOM 204 N PHE B 14 -1.560 -0.816 4.559 1.00 0.00 N ATOM 205 CA PHE B 14 -1.805 -0.282 3.234 1.00 0.00 C ATOM 206 C PHE B 14 -0.899 0.906 2.964 1.00 0.00 C ATOM 207 O PHE B 14 -0.190 0.947 1.963 1.00 0.00 O ATOM 208 CB PHE B 14 -3.265 0.148 3.146 1.00 0.00 C ATOM 209 CG PHE B 14 -3.635 0.811 1.848 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.424 0.174 0.636 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.186 2.082 1.843 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.756 0.793 -0.555 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.522 2.705 0.658 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.306 2.060 -0.544 1.00 0.00 C ATOM 0 H PHE B 14 -2.360 -0.745 5.187 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.594 -1.048 2.488 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.899 -0.727 3.288 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.480 0.834 3.966 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.995 -0.817 0.621 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.355 2.593 2.780 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.585 0.286 -1.493 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.953 3.695 0.671 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.567 2.545 -1.473 1.00 0.00 H new ATOM 224 N ILE B 15 -0.937 1.869 3.867 1.00 0.00 N ATOM 225 CA ILE B 15 -0.133 3.076 3.737 1.00 0.00 C ATOM 226 C ILE B 15 1.356 2.755 3.672 1.00 0.00 C ATOM 227 O ILE B 15 2.063 3.252 2.792 1.00 0.00 O ATOM 228 CB ILE B 15 -0.399 4.058 4.898 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.889 4.407 4.964 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.438 5.323 4.734 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.264 5.261 6.156 1.00 0.00 C ATOM 0 H ILE B 15 -1.519 1.840 4.704 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.429 3.549 2.801 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.111 3.576 5.832 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.171 4.931 4.051 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.468 3.484 4.994 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.236 6.003 5.562 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.496 5.061 4.729 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.180 5.810 3.794 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.334 5.467 6.134 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.015 4.732 7.076 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.713 6.201 6.118 1.00 0.00 H new ATOM 243 N ARG B 16 1.840 1.921 4.586 1.00 0.00 N ATOM 244 CA ARG B 16 3.251 1.572 4.578 1.00 0.00 C ATOM 245 C ARG B 16 3.589 0.775 3.329 1.00 0.00 C ATOM 246 O ARG B 16 4.683 0.903 2.783 1.00 0.00 O ATOM 247 CB ARG B 16 3.658 0.813 5.836 1.00 0.00 C ATOM 248 CG ARG B 16 5.100 1.103 6.240 1.00 0.00 C ATOM 249 CD ARG B 16 5.364 2.607 6.278 1.00 0.00 C ATOM 250 NE ARG B 16 6.787 2.934 6.139 1.00 0.00 N ATOM 251 CZ ARG B 16 7.246 4.157 5.830 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.409 5.182 5.713 1.00 0.00 N ATOM 253 NH2 ARG B 16 8.545 4.358 5.647 1.00 0.00 N ATOM 0 H ARG B 16 1.289 1.484 5.325 1.00 0.00 H new ATOM 0 HA ARG B 16 3.822 2.500 4.568 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.991 1.085 6.654 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.537 -0.257 5.668 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.301 0.670 7.220 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.782 0.628 5.535 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.804 3.091 5.478 1.00 0.00 H new ATOM 0 HD3 ARG B 16 4.992 3.014 7.218 1.00 0.00 H new ATOM 0 HE ARG B 16 7.468 2.189 6.286 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.409 5.043 5.858 1.00 0.00 H new ATOM 0 HH12 ARG B 16 6.766 6.108 5.478 1.00 0.00 H new ATOM 0 HH21 ARG B 16 9.199 3.581 5.741 1.00 0.00 H new ATOM 0 HH22 ARG B 16 8.889 5.289 5.412 1.00 0.00 H new ATOM 267 N ALA B 17 2.632 -0.020 2.863 1.00 0.00 N ATOM 268 CA ALA B 17 2.819 -0.806 1.647 1.00 0.00 C ATOM 269 C ALA B 17 3.022 0.127 0.470 1.00 0.00 C ATOM 270 O ALA B 17 3.868 -0.116 -0.391 1.00 0.00 O ATOM 271 CB ALA B 17 1.633 -1.723 1.391 1.00 0.00 C ATOM 0 H ALA B 17 1.721 -0.138 3.307 1.00 0.00 H new ATOM 0 HA ALA B 17 3.701 -1.434 1.775 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.805 -2.294 0.478 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.515 -2.408 2.231 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.728 -1.125 1.280 1.00 0.00 H new ATOM 277 N VAL B 18 2.259 1.216 0.460 1.00 0.00 N ATOM 278 CA VAL B 18 2.378 2.218 -0.588 1.00 0.00 C ATOM 279 C VAL B 18 3.787 2.767 -0.561 1.00 0.00 C ATOM 280 O VAL B 18 4.476 2.811 -1.574 1.00 0.00 O ATOM 281 CB VAL B 18 1.386 3.382 -0.392 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.585 4.447 -1.461 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.049 2.881 -0.404 1.00 0.00 C ATOM 0 H VAL B 18 1.553 1.425 1.166 1.00 0.00 H new ATOM 0 HA VAL B 18 2.150 1.744 -1.543 1.00 0.00 H new ATOM 0 HB VAL B 18 1.584 3.830 0.582 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.875 5.258 -1.303 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.601 4.837 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.422 4.009 -2.446 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.729 3.721 -0.264 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.259 2.400 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.190 2.162 0.403 1.00 0.00 H new ATOM 293 N ILE B 19 4.218 3.151 0.626 1.00 0.00 N ATOM 294 CA ILE B 19 5.557 3.673 0.816 1.00 0.00 C ATOM 295 C ILE B 19 6.587 2.684 0.300 1.00 0.00 C ATOM 296 O ILE B 19 7.477 3.039 -0.471 1.00 0.00 O ATOM 297 CB ILE B 19 5.856 3.924 2.306 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.744 4.748 2.958 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.201 4.614 2.457 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.500 6.072 2.285 1.00 0.00 C ATOM 0 H ILE B 19 3.656 3.111 1.477 1.00 0.00 H new ATOM 0 HA ILE B 19 5.614 4.613 0.266 1.00 0.00 H new ATOM 0 HB ILE B 19 5.897 2.963 2.818 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.821 4.169 2.947 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.998 4.923 4.003 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.404 4.788 3.514 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.983 3.982 2.036 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.182 5.568 1.930 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.699 6.600 2.801 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.410 6.671 2.319 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.214 5.905 1.246 1.00 0.00 H new ATOM 312 N PHE B 20 6.441 1.447 0.751 1.00 0.00 N ATOM 313 CA PHE B 20 7.335 0.352 0.392 1.00 0.00 C ATOM 314 C PHE B 20 7.396 0.104 -1.109 1.00 0.00 C ATOM 315 O PHE B 20 8.481 -0.049 -1.666 1.00 0.00 O ATOM 316 CB PHE B 20 6.904 -0.919 1.123 1.00 0.00 C ATOM 317 CG PHE B 20 7.664 -1.169 2.396 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.302 -0.131 3.063 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.735 -2.445 2.929 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.994 -0.366 4.235 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.428 -2.684 4.100 1.00 0.00 C ATOM 322 CZ PHE B 20 9.059 -1.644 4.753 1.00 0.00 C ATOM 0 H PHE B 20 5.690 1.170 1.384 1.00 0.00 H new ATOM 0 HA PHE B 20 8.341 0.639 0.699 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.840 -0.853 1.352 1.00 0.00 H new ATOM 0 HB3 PHE B 20 7.035 -1.773 0.458 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.256 0.870 2.661 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.243 -3.263 2.423 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.484 0.450 4.746 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.476 -3.684 4.505 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.603 -1.830 5.668 1.00 0.00 H new ATOM 332 N THR B 21 6.247 0.068 -1.762 1.00 0.00 N ATOM 333 CA THR B 21 6.206 -0.164 -3.198 1.00 0.00 C ATOM 334 C THR B 21 6.868 0.985 -3.950 1.00 0.00 C ATOM 335 O THR B 21 7.570 0.775 -4.943 1.00 0.00 O ATOM 336 CB THR B 21 4.767 -0.352 -3.705 1.00 0.00 C ATOM 337 OG1 THR B 21 3.921 0.671 -3.182 1.00 0.00 O ATOM 338 CG2 THR B 21 4.225 -1.718 -3.312 1.00 0.00 C ATOM 0 H THR B 21 5.334 0.195 -1.325 1.00 0.00 H new ATOM 0 HA THR B 21 6.757 -1.085 -3.389 1.00 0.00 H new ATOM 0 HB THR B 21 4.782 -0.285 -4.793 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.452 1.287 -2.635 1.00 0.00 H new ATOM 0 HG21 THR B 21 3.206 -1.825 -3.683 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.853 -2.497 -3.745 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.228 -1.812 -2.226 1.00 0.00 H new ATOM 346 N CYS B 22 6.631 2.193 -3.466 1.00 0.00 N ATOM 347 CA CYS B 22 7.188 3.399 -4.065 1.00 0.00 C ATOM 348 C CYS B 22 8.706 3.450 -3.912 1.00 0.00 C ATOM 349 O CYS B 22 9.393 4.090 -4.705 1.00 0.00 O ATOM 350 CB CYS B 22 6.577 4.642 -3.420 1.00 0.00 C ATOM 351 SG CYS B 22 4.775 4.779 -3.608 1.00 0.00 S ATOM 0 H CYS B 22 6.048 2.367 -2.648 1.00 0.00 H new ATOM 0 HA CYS B 22 6.946 3.377 -5.128 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.820 4.641 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.043 5.527 -3.853 1.00 0.00 H new ATOM 356 N GLY B 23 9.222 2.794 -2.879 1.00 0.00 N ATOM 357 CA GLY B 23 10.652 2.796 -2.641 1.00 0.00 C ATOM 358 C GLY B 23 10.997 2.424 -1.215 1.00 0.00 C ATOM 359 O GLY B 23 12.124 2.040 -0.916 1.00 0.00 O ATOM 0 H GLY B 23 8.675 2.261 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.133 2.095 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.054 3.784 -2.864 1.00 0.00 H new ATOM 363 N GLY B 24 10.020 2.555 -0.329 1.00 0.00 N ATOM 364 CA GLY B 24 10.215 2.244 1.073 1.00 0.00 C ATOM 365 C GLY B 24 10.857 3.382 1.829 1.00 0.00 C ATOM 366 O GLY B 24 10.360 3.796 2.871 1.00 0.00 O ATOM 0 H GLY B 24 9.080 2.877 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.253 2.006 1.527 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.838 1.354 1.162 1.00 0.00 H new ATOM 370 N SER B 25 11.955 3.896 1.301 1.00 0.00 N ATOM 371 CA SER B 25 12.654 5.001 1.932 1.00 0.00 C ATOM 372 C SER B 25 12.320 6.314 1.227 1.00 0.00 C ATOM 373 O SER B 25 13.118 7.247 1.204 1.00 0.00 O ATOM 374 CB SER B 25 14.157 4.739 1.905 1.00 0.00 C ATOM 375 OG SER B 25 14.441 3.412 2.313 1.00 0.00 O ATOM 0 H SER B 25 12.382 3.565 0.436 1.00 0.00 H new ATOM 0 HA SER B 25 12.331 5.084 2.970 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.542 4.906 0.899 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.666 5.444 2.562 1.00 0.00 H new ATOM 0 HG SER B 25 15.409 3.262 2.288 1.00 0.00 H new ATOM 381 N ARG B 26 11.119 6.372 0.659 1.00 0.00 N ATOM 382 CA ARG B 26 10.650 7.564 -0.037 1.00 0.00 C ATOM 383 C ARG B 26 9.963 8.488 0.949 1.00 0.00 C ATOM 384 O ARG B 26 10.004 9.713 0.826 1.00 0.00 O ATOM 385 CB ARG B 26 9.687 7.175 -1.163 1.00 0.00 C ATOM 386 CG ARG B 26 9.249 8.346 -2.034 1.00 0.00 C ATOM 387 CD ARG B 26 8.305 7.896 -3.141 1.00 0.00 C ATOM 388 NE ARG B 26 7.625 9.024 -3.786 1.00 0.00 N ATOM 389 CZ ARG B 26 6.666 8.892 -4.710 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.317 7.696 -5.153 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.055 9.959 -5.209 1.00 0.00 N ATOM 0 H ARG B 26 10.450 5.602 0.668 1.00 0.00 H new ATOM 0 HA ARG B 26 11.502 8.082 -0.477 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.165 6.425 -1.793 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.803 6.709 -0.727 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.755 9.096 -1.416 1.00 0.00 H new ATOM 0 HG3 ARG B 26 10.126 8.822 -2.473 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.867 7.337 -3.890 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.561 7.215 -2.727 1.00 0.00 H new ATOM 0 HE ARG B 26 7.900 9.968 -3.513 1.00 0.00 H new ATOM 0 HH11 ARG B 26 6.780 6.863 -4.790 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.585 7.607 -5.857 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.315 10.892 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.325 9.846 -5.913 1.00 0.00 H new ATOM 405 N TRP B 27 9.327 7.858 1.915 1.00 0.00 N ATOM 406 CA TRP B 27 8.587 8.531 2.977 1.00 0.00 C ATOM 407 C TRP B 27 8.190 7.508 4.044 1.00 0.00 C ATOM 408 O TRP B 27 9.013 6.609 4.325 1.00 0.00 O ATOM 409 CB TRP B 27 7.335 9.276 2.442 1.00 0.00 C ATOM 410 CG TRP B 27 6.726 8.734 1.167 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.836 7.472 0.652 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.885 9.455 0.256 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.145 7.375 -0.528 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.543 8.576 -0.788 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.393 10.764 0.222 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.731 8.961 -1.852 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.586 11.143 -0.835 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.262 10.246 -1.857 1.00 0.00 C ATOM 419 OXT TRP B 27 7.066 7.585 4.579 1.00 0.00 O ATOM 0 H TRP B 27 9.306 6.841 1.991 1.00 0.00 H new ATOM 0 HA TRP B 27 9.238 9.288 3.414 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.571 9.262 3.219 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.603 10.320 2.277 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.389 6.666 1.110 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.089 6.543 -1.116 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.639 11.465 1.006 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.481 8.271 -2.644 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.199 12.151 -0.872 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.628 10.574 -2.667 1.00 0.00 H new ATOM 431 N ASP A 1 -12.650 7.534 -0.511 1.00 0.00 N ATOM 432 CA ASP A 1 -11.977 8.152 -1.675 1.00 0.00 C ATOM 433 C ASP A 1 -11.277 7.083 -2.492 1.00 0.00 C ATOM 434 O ASP A 1 -11.679 5.922 -2.463 1.00 0.00 O ATOM 435 CB ASP A 1 -10.956 9.155 -1.153 1.00 0.00 C ATOM 436 CG ASP A 1 -9.819 8.473 -0.439 1.00 0.00 C ATOM 437 OD1 ASP A 1 -10.086 7.807 0.575 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.679 8.555 -0.925 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.602 7.938 -0.406 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.724 6.507 -0.658 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.097 7.722 0.350 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.707 8.652 -2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.564 9.741 -1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.446 9.853 -0.474 1.00 0.00 H new ATOM 445 N VAL A 2 -10.219 7.471 -3.186 1.00 0.00 N ATOM 446 CA VAL A 2 -9.441 6.540 -3.984 1.00 0.00 C ATOM 447 C VAL A 2 -8.638 5.617 -3.072 1.00 0.00 C ATOM 448 O VAL A 2 -8.611 4.402 -3.267 1.00 0.00 O ATOM 449 CB VAL A 2 -8.482 7.280 -4.942 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.727 6.293 -5.821 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.245 8.284 -5.793 1.00 0.00 C ATOM 0 H VAL A 2 -9.878 8.432 -3.212 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.137 5.953 -4.584 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.753 7.824 -4.341 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.058 6.837 -6.487 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.145 5.618 -5.193 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.437 5.715 -6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.552 8.795 -6.461 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.000 7.763 -6.382 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.731 9.015 -5.146 1.00 0.00 H new ATOM 461 N LEU A 3 -8.000 6.201 -2.059 1.00 0.00 N ATOM 462 CA LEU A 3 -7.208 5.428 -1.114 1.00 0.00 C ATOM 463 C LEU A 3 -8.103 4.577 -0.244 1.00 0.00 C ATOM 464 O LEU A 3 -7.919 3.374 -0.184 1.00 0.00 O ATOM 465 CB LEU A 3 -6.323 6.324 -0.241 1.00 0.00 C ATOM 466 CG LEU A 3 -5.026 6.804 -0.895 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.324 7.676 -2.100 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.168 7.556 0.111 1.00 0.00 C ATOM 0 H LEU A 3 -8.018 7.204 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.552 4.780 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.903 7.197 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.071 5.780 0.669 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.471 5.930 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.388 8.007 -2.550 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.896 7.104 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.903 8.545 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.250 7.890 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.717 8.421 0.483 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.921 6.897 0.943 1.00 0.00 H new ATOM 480 N ALA A 4 -9.084 5.192 0.412 1.00 0.00 N ATOM 481 CA ALA A 4 -10.008 4.439 1.256 1.00 0.00 C ATOM 482 C ALA A 4 -10.701 3.376 0.420 1.00 0.00 C ATOM 483 O ALA A 4 -10.937 2.261 0.885 1.00 0.00 O ATOM 484 CB ALA A 4 -11.033 5.351 1.913 1.00 0.00 C ATOM 0 H ALA A 4 -9.259 6.196 0.377 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.438 3.963 2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.704 4.757 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.521 6.086 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.610 5.864 1.143 1.00 0.00 H new ATOM 490 N GLY A 5 -10.997 3.727 -0.828 1.00 0.00 N ATOM 491 CA GLY A 5 -11.632 2.788 -1.733 1.00 0.00 C ATOM 492 C GLY A 5 -10.761 1.569 -1.982 1.00 0.00 C ATOM 493 O GLY A 5 -11.223 0.433 -1.856 1.00 0.00 O ATOM 0 H GLY A 5 -10.808 4.646 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.589 2.472 -1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.844 3.283 -2.681 1.00 0.00 H new ATOM 497 N LEU A 6 -9.492 1.799 -2.314 1.00 0.00 N ATOM 498 CA LEU A 6 -8.564 0.703 -2.553 1.00 0.00 C ATOM 499 C LEU A 6 -8.239 0.008 -1.237 1.00 0.00 C ATOM 500 O LEU A 6 -8.152 -1.213 -1.175 1.00 0.00 O ATOM 501 CB LEU A 6 -7.282 1.204 -3.221 1.00 0.00 C ATOM 502 CG LEU A 6 -6.287 0.108 -3.617 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.914 -0.854 -4.615 1.00 0.00 C ATOM 504 CD2 LEU A 6 -5.022 0.720 -4.194 1.00 0.00 C ATOM 0 H LEU A 6 -9.088 2.729 -2.422 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.037 -0.010 -3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.552 1.768 -4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.784 1.898 -2.543 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.023 -0.452 -2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.190 -1.624 -4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.792 -1.321 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.210 -0.308 -5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.327 -0.073 -4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.272 1.307 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.558 1.366 -3.449 1.00 0.00 H new ATOM 516 N SER A 7 -8.083 0.809 -0.193 1.00 0.00 N ATOM 517 CA SER A 7 -7.783 0.325 1.146 1.00 0.00 C ATOM 518 C SER A 7 -8.831 -0.697 1.590 1.00 0.00 C ATOM 519 O SER A 7 -8.497 -1.754 2.135 1.00 0.00 O ATOM 520 CB SER A 7 -7.738 1.520 2.116 1.00 0.00 C ATOM 521 OG SER A 7 -7.418 1.118 3.437 1.00 0.00 O ATOM 0 H SER A 7 -8.162 1.824 -0.253 1.00 0.00 H new ATOM 0 HA SER A 7 -6.812 -0.171 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.000 2.242 1.768 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.704 2.025 2.114 1.00 0.00 H new ATOM 0 HG SER A 7 -7.398 1.904 4.022 1.00 0.00 H new ATOM 527 N SER A 8 -10.096 -0.387 1.324 1.00 0.00 N ATOM 528 CA SER A 8 -11.196 -1.274 1.670 1.00 0.00 C ATOM 529 C SER A 8 -11.051 -2.614 0.951 1.00 0.00 C ATOM 530 O SER A 8 -11.382 -3.663 1.498 1.00 0.00 O ATOM 531 CB SER A 8 -12.535 -0.624 1.313 1.00 0.00 C ATOM 532 OG SER A 8 -12.714 0.588 2.021 1.00 0.00 O ATOM 0 H SER A 8 -10.384 0.478 0.867 1.00 0.00 H new ATOM 0 HA SER A 8 -11.169 -1.453 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.576 -0.433 0.241 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.350 -1.309 1.546 1.00 0.00 H new ATOM 0 HG SER A 8 -12.076 1.256 1.693 1.00 0.00 H new ATOM 538 N SER A 9 -10.547 -2.574 -0.273 1.00 0.00 N ATOM 539 CA SER A 9 -10.341 -3.782 -1.057 1.00 0.00 C ATOM 540 C SER A 9 -9.053 -4.482 -0.635 1.00 0.00 C ATOM 541 O SER A 9 -9.013 -5.701 -0.565 1.00 0.00 O ATOM 542 CB SER A 9 -10.319 -3.439 -2.545 1.00 0.00 C ATOM 543 OG SER A 9 -11.530 -2.802 -2.919 1.00 0.00 O ATOM 0 H SER A 9 -10.272 -1.714 -0.747 1.00 0.00 H new ATOM 0 HA SER A 9 -11.167 -4.469 -0.874 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.474 -2.786 -2.763 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.180 -4.346 -3.133 1.00 0.00 H new ATOM 0 HG SER A 9 -11.504 -2.585 -3.874 1.00 0.00 H new ATOM 549 N CYS A 10 -8.017 -3.706 -0.340 1.00 0.00 N ATOM 550 CA CYS A 10 -6.736 -4.259 0.093 1.00 0.00 C ATOM 551 C CYS A 10 -6.896 -5.034 1.397 1.00 0.00 C ATOM 552 O CYS A 10 -6.317 -6.101 1.572 1.00 0.00 O ATOM 553 CB CYS A 10 -5.694 -3.154 0.285 1.00 0.00 C ATOM 554 SG CYS A 10 -4.994 -2.491 -1.258 1.00 0.00 S ATOM 0 H CYS A 10 -8.038 -2.688 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.392 -4.936 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.151 -2.336 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.881 -3.543 0.899 1.00 0.00 H new ATOM 559 N CYS A 11 -7.673 -4.488 2.314 1.00 0.00 N ATOM 560 CA CYS A 11 -7.886 -5.137 3.596 1.00 0.00 C ATOM 561 C CYS A 11 -8.866 -6.298 3.456 1.00 0.00 C ATOM 562 O CYS A 11 -8.685 -7.355 4.060 1.00 0.00 O ATOM 563 CB CYS A 11 -8.401 -4.129 4.625 1.00 0.00 C ATOM 564 SG CYS A 11 -8.529 -4.800 6.312 1.00 0.00 S ATOM 0 H CYS A 11 -8.165 -3.602 2.197 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.931 -5.533 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.736 -3.265 4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.382 -3.772 4.311 1.00 0.00 H new ATOM 569 N LYS A 12 -9.907 -6.089 2.661 1.00 0.00 N ATOM 570 CA LYS A 12 -10.932 -7.104 2.442 1.00 0.00 C ATOM 571 C LYS A 12 -10.402 -8.279 1.636 1.00 0.00 C ATOM 572 O LYS A 12 -10.575 -9.434 2.018 1.00 0.00 O ATOM 573 CB LYS A 12 -12.114 -6.478 1.704 1.00 0.00 C ATOM 574 CG LYS A 12 -13.321 -7.387 1.554 1.00 0.00 C ATOM 575 CD LYS A 12 -14.591 -6.600 1.227 1.00 0.00 C ATOM 576 CE LYS A 12 -14.502 -5.860 -0.105 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.765 -4.567 -0.001 1.00 0.00 N ATOM 0 H LYS A 12 -10.065 -5.219 2.153 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.245 -7.479 3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.419 -5.576 2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.783 -6.169 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.132 -8.115 0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.469 -7.949 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.440 -7.283 1.202 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.783 -5.882 2.024 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.006 -6.498 -0.837 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.509 -5.670 -0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.201 -4.419 -0.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.445 -3.787 0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.134 -4.592 0.826 1.00 0.00 H new ATOM 591 N TRP A 13 -9.779 -7.973 0.515 1.00 0.00 N ATOM 592 CA TRP A 13 -9.250 -8.994 -0.364 1.00 0.00 C ATOM 593 C TRP A 13 -7.728 -8.936 -0.426 1.00 0.00 C ATOM 594 O TRP A 13 -7.041 -9.917 -0.142 1.00 0.00 O ATOM 595 CB TRP A 13 -9.826 -8.808 -1.769 1.00 0.00 C ATOM 596 CG TRP A 13 -11.318 -8.942 -1.838 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.081 -9.924 -1.278 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.222 -8.064 -2.515 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.408 -9.708 -1.564 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.520 -8.576 -2.325 1.00 0.00 C ATOM 601 CE3 TRP A 13 -12.063 -6.896 -3.263 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.650 -7.959 -2.858 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.184 -6.284 -3.792 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.463 -6.815 -3.587 1.00 0.00 C ATOM 0 H TRP A 13 -9.627 -7.018 0.191 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.539 -9.968 0.032 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.542 -7.823 -2.140 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.374 -9.542 -2.436 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.699 -10.749 -0.696 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.183 -10.296 -1.259 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -11.081 -6.478 -3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.637 -8.368 -2.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -13.071 -5.381 -4.373 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.319 -6.312 -4.012 1.00 0.00 H new ATOM 615 N GLY A 14 -7.214 -7.779 -0.809 1.00 0.00 N ATOM 616 CA GLY A 14 -5.788 -7.582 -0.921 1.00 0.00 C ATOM 617 C GLY A 14 -5.445 -6.748 -2.136 1.00 0.00 C ATOM 618 O GLY A 14 -6.340 -6.217 -2.795 1.00 0.00 O ATOM 0 H GLY A 14 -7.772 -6.960 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.414 -7.091 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.289 -8.549 -0.987 1.00 0.00 H new ATOM 622 N CYS A 15 -4.161 -6.636 -2.435 1.00 0.00 N ATOM 623 CA CYS A 15 -3.702 -5.868 -3.582 1.00 0.00 C ATOM 624 C CYS A 15 -2.253 -6.204 -3.911 1.00 0.00 C ATOM 625 O CYS A 15 -1.471 -6.584 -3.026 1.00 0.00 O ATOM 626 CB CYS A 15 -3.884 -4.360 -3.356 1.00 0.00 C ATOM 627 SG CYS A 15 -3.472 -3.768 -1.684 1.00 0.00 S ATOM 0 H CYS A 15 -3.413 -7.071 -1.895 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.317 -6.146 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.265 -3.824 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.921 -4.100 -3.571 1.00 0.00 H new ATOM 632 N SER A 16 -1.914 -6.093 -5.189 1.00 0.00 N ATOM 633 CA SER A 16 -0.580 -6.405 -5.666 1.00 0.00 C ATOM 634 C SER A 16 0.287 -5.158 -5.718 1.00 0.00 C ATOM 635 O SER A 16 -0.199 -4.036 -5.558 1.00 0.00 O ATOM 636 CB SER A 16 -0.658 -7.058 -7.046 1.00 0.00 C ATOM 637 OG SER A 16 -1.746 -7.964 -7.109 1.00 0.00 O ATOM 0 H SER A 16 -2.556 -5.785 -5.919 1.00 0.00 H new ATOM 0 HA SER A 16 -0.120 -7.104 -4.967 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.772 -6.290 -7.811 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.273 -7.584 -7.258 1.00 0.00 H new ATOM 0 HG SER A 16 -2.581 -7.465 -7.228 1.00 0.00 H new ATOM 643 N LYS A 17 1.574 -5.375 -5.937 1.00 0.00 N ATOM 644 CA LYS A 17 2.554 -4.302 -6.011 1.00 0.00 C ATOM 645 C LYS A 17 2.145 -3.258 -7.042 1.00 0.00 C ATOM 646 O LYS A 17 2.379 -2.071 -6.850 1.00 0.00 O ATOM 647 CB LYS A 17 3.926 -4.899 -6.363 1.00 0.00 C ATOM 648 CG LYS A 17 5.128 -4.091 -5.887 1.00 0.00 C ATOM 649 CD LYS A 17 5.437 -2.908 -6.788 1.00 0.00 C ATOM 650 CE LYS A 17 6.673 -2.157 -6.308 1.00 0.00 C ATOM 651 NZ LYS A 17 6.834 -0.846 -6.994 1.00 0.00 N ATOM 0 H LYS A 17 1.971 -6.305 -6.069 1.00 0.00 H new ATOM 0 HA LYS A 17 2.610 -3.804 -5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.989 -5.900 -5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.989 -5.010 -7.445 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.941 -3.732 -4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.001 -4.742 -5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.594 -3.256 -7.809 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.583 -2.231 -6.810 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.604 -1.996 -5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.558 -2.768 -6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.427 -0.220 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.287 -0.991 -7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.900 -0.409 -7.131 1.00 0.00 H new ATOM 665 N SER A 18 1.532 -3.708 -8.122 1.00 0.00 N ATOM 666 CA SER A 18 1.086 -2.814 -9.182 1.00 0.00 C ATOM 667 C SER A 18 0.005 -1.851 -8.685 1.00 0.00 C ATOM 668 O SER A 18 0.113 -0.629 -8.854 1.00 0.00 O ATOM 669 CB SER A 18 0.569 -3.653 -10.348 1.00 0.00 C ATOM 670 OG SER A 18 0.248 -4.964 -9.908 1.00 0.00 O ATOM 0 H SER A 18 1.329 -4.693 -8.291 1.00 0.00 H new ATOM 0 HA SER A 18 1.928 -2.205 -9.511 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.313 -3.181 -10.781 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.323 -3.700 -11.133 1.00 0.00 H new ATOM 0 HG SER A 18 -0.719 -5.035 -9.769 1.00 0.00 H new ATOM 676 N GLU A 19 -1.023 -2.412 -8.060 1.00 0.00 N ATOM 677 CA GLU A 19 -2.129 -1.632 -7.529 1.00 0.00 C ATOM 678 C GLU A 19 -1.620 -0.624 -6.520 1.00 0.00 C ATOM 679 O GLU A 19 -2.016 0.537 -6.530 1.00 0.00 O ATOM 680 CB GLU A 19 -3.170 -2.537 -6.857 1.00 0.00 C ATOM 681 CG GLU A 19 -3.853 -3.524 -7.795 1.00 0.00 C ATOM 682 CD GLU A 19 -3.070 -4.808 -7.962 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.990 -4.778 -8.586 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.513 -5.845 -7.430 1.00 0.00 O ATOM 0 H GLU A 19 -1.112 -3.417 -7.908 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.601 -1.112 -8.363 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.684 -3.094 -6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.932 -1.910 -6.393 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.846 -3.756 -7.411 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.990 -3.057 -8.770 1.00 0.00 H new ATOM 691 N ILE A 20 -0.736 -1.080 -5.649 1.00 0.00 N ATOM 692 CA ILE A 20 -0.174 -0.215 -4.627 1.00 0.00 C ATOM 693 C ILE A 20 0.723 0.860 -5.244 1.00 0.00 C ATOM 694 O ILE A 20 0.685 2.021 -4.833 1.00 0.00 O ATOM 695 CB ILE A 20 0.619 -1.033 -3.598 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.224 -2.205 -3.090 1.00 0.00 C ATOM 697 CG2 ILE A 20 1.034 -0.148 -2.439 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.502 -3.102 -2.111 1.00 0.00 C ATOM 0 H ILE A 20 -0.393 -2.040 -5.629 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.004 0.279 -4.121 1.00 0.00 H new ATOM 0 HB ILE A 20 1.514 -1.429 -4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.122 -1.814 -2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.550 -2.802 -3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.596 -0.737 -1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.659 0.665 -2.808 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.146 0.265 -1.960 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.160 -3.909 -1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.386 -3.524 -2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.804 -2.521 -1.240 1.00 0.00 H new ATOM 710 N SER A 21 1.518 0.478 -6.239 1.00 0.00 N ATOM 711 CA SER A 21 2.411 1.420 -6.904 1.00 0.00 C ATOM 712 C SER A 21 1.633 2.504 -7.641 1.00 0.00 C ATOM 713 O SER A 21 2.183 3.550 -7.972 1.00 0.00 O ATOM 714 CB SER A 21 3.341 0.708 -7.883 1.00 0.00 C ATOM 715 OG SER A 21 4.173 -0.213 -7.206 1.00 0.00 O ATOM 0 H SER A 21 1.562 -0.474 -6.601 1.00 0.00 H new ATOM 0 HA SER A 21 3.010 1.888 -6.123 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.752 0.186 -8.637 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.954 1.441 -8.408 1.00 0.00 H new ATOM 0 HG SER A 21 3.621 -0.817 -6.667 1.00 0.00 H new ATOM 721 N SER A 22 0.355 2.251 -7.894 1.00 0.00 N ATOM 722 CA SER A 22 -0.488 3.218 -8.587 1.00 0.00 C ATOM 723 C SER A 22 -0.695 4.475 -7.738 1.00 0.00 C ATOM 724 O SER A 22 -1.170 5.497 -8.228 1.00 0.00 O ATOM 725 CB SER A 22 -1.831 2.585 -8.950 1.00 0.00 C ATOM 726 OG SER A 22 -1.646 1.415 -9.733 1.00 0.00 O ATOM 0 H SER A 22 -0.120 1.387 -7.631 1.00 0.00 H new ATOM 0 HA SER A 22 0.017 3.515 -9.506 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.377 2.336 -8.040 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.439 3.303 -9.500 1.00 0.00 H new ATOM 0 HG SER A 22 -1.125 0.759 -9.224 1.00 0.00 H new ATOM 732 N LEU A 23 -0.335 4.381 -6.466 1.00 0.00 N ATOM 733 CA LEU A 23 -0.470 5.502 -5.537 1.00 0.00 C ATOM 734 C LEU A 23 0.839 6.280 -5.420 1.00 0.00 C ATOM 735 O LEU A 23 0.909 7.300 -4.732 1.00 0.00 O ATOM 736 CB LEU A 23 -0.884 5.003 -4.152 1.00 0.00 C ATOM 737 CG LEU A 23 -2.340 4.554 -4.008 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.291 5.625 -4.519 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.583 3.233 -4.719 1.00 0.00 C ATOM 0 H LEU A 23 0.055 3.536 -6.049 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.241 6.165 -5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.238 4.168 -3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.697 5.798 -3.430 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.536 4.402 -2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.320 5.282 -4.406 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.149 6.541 -3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.087 5.820 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.626 2.941 -4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.358 3.344 -5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.939 2.465 -4.290 1.00 0.00 H new ATOM 751 N CYS A 24 1.868 5.769 -6.068 1.00 0.00 N ATOM 752 CA CYS A 24 3.193 6.384 -6.034 1.00 0.00 C ATOM 753 C CYS A 24 3.268 7.647 -6.887 1.00 0.00 C ATOM 754 O CYS A 24 4.222 8.438 -6.679 1.00 0.00 O ATOM 755 CB CYS A 24 4.248 5.387 -6.503 1.00 0.00 C ATOM 756 SG CYS A 24 4.413 3.939 -5.417 1.00 0.00 S ATOM 757 OXT CYS A 24 2.399 7.830 -7.759 1.00 0.00 O ATOM 0 H CYS A 24 1.816 4.921 -6.632 1.00 0.00 H new ATOM 0 HA CYS A 24 3.386 6.671 -5.000 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.996 5.050 -7.508 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.211 5.893 -6.569 1.00 0.00 H new