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+ 149:sc= 1.04 (180deg=-0.782) USER MOD Set 1.2: A 21 SER OG : rot -86:sc= -1.85! USER MOD Single : A 1 ASP N :NH3+ -167:sc= 0.828 (180deg=0.726) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 78:sc= 1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 80:sc= 0.691 USER MOD Single : A 18 SER OG : rot 93:sc= 1.34 USER MOD Single : A 22 SER OG : rot 93:sc= 1.32 USER MOD Single : B 21 THR OG1 : rot -80:sc= 0.787 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.397 -8.212 -3.063 1.00 0.00 N ATOM 83 CA GLY B 6 0.337 -9.138 -3.416 1.00 0.00 C ATOM 84 C GLY B 6 -0.233 -9.838 -2.204 1.00 0.00 C ATOM 85 O GLY B 6 -0.292 -11.064 -2.155 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.459 -8.599 -3.930 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.722 -9.880 -4.115 1.00 0.00 H new ATOM 89 N VAL B 7 -0.657 -9.054 -1.219 1.00 0.00 N ATOM 90 CA VAL B 7 -1.225 -9.603 0.006 1.00 0.00 C ATOM 91 C VAL B 7 -2.349 -8.712 0.520 1.00 0.00 C ATOM 92 O VAL B 7 -2.804 -7.812 -0.181 1.00 0.00 O ATOM 93 CB VAL B 7 -0.160 -9.761 1.124 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.865 -10.829 0.768 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.531 -8.433 1.404 1.00 0.00 C ATOM 0 H VAL B 7 -0.618 -8.035 -1.245 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.613 -10.590 -0.244 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.678 -10.081 2.028 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.596 -10.914 1.572 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.361 -11.786 0.633 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.373 -10.553 -0.156 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.273 -8.568 2.191 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.023 -8.081 0.497 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.208 -7.699 1.724 1.00 0.00 H new ATOM 105 N ARG B 8 -2.778 -8.958 1.749 1.00 0.00 N ATOM 106 CA ARG B 8 -3.831 -8.176 2.368 1.00 0.00 C ATOM 107 C ARG B 8 -3.222 -6.984 3.092 1.00 0.00 C ATOM 108 O ARG B 8 -2.272 -7.133 3.864 1.00 0.00 O ATOM 109 CB ARG B 8 -4.607 -9.033 3.371 1.00 0.00 C ATOM 110 CG ARG B 8 -5.108 -10.351 2.804 1.00 0.00 C ATOM 111 CD ARG B 8 -6.359 -10.155 1.966 1.00 0.00 C ATOM 112 NE ARG B 8 -7.521 -9.821 2.790 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.203 -10.703 3.524 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.906 -11.998 3.470 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.198 -10.284 4.295 1.00 0.00 N ATOM 0 H ARG B 8 -2.407 -9.702 2.340 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.513 -7.828 1.592 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.967 -9.239 4.229 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.459 -8.461 3.739 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -4.328 -10.806 2.194 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.319 -11.043 3.620 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.189 -9.360 1.240 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.564 -11.064 1.401 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.831 -8.849 2.805 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.152 -12.324 2.865 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.432 -12.666 4.034 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.438 -9.293 4.324 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.723 -10.953 4.858 1.00 0.00 H new ATOM 129 N LEU B 9 -3.774 -5.819 2.841 1.00 0.00 N ATOM 130 CA LEU B 9 -3.303 -4.581 3.464 1.00 0.00 C ATOM 131 C LEU B 9 -4.463 -3.847 4.126 1.00 0.00 C ATOM 132 O LEU B 9 -5.366 -3.362 3.451 1.00 0.00 O ATOM 133 CB LEU B 9 -2.639 -3.661 2.427 1.00 0.00 C ATOM 134 CG LEU B 9 -1.238 -4.073 1.949 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.372 -4.510 3.121 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.313 -5.165 0.895 1.00 0.00 C ATOM 0 H LEU B 9 -4.560 -5.692 2.203 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.564 -4.847 4.220 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.293 -3.598 1.557 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.575 -2.659 2.850 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.774 -3.200 1.490 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.615 -4.797 2.757 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.273 -3.686 3.827 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.836 -5.361 3.619 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.306 -5.434 0.578 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.808 -6.041 1.314 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.880 -4.804 0.037 1.00 0.00 H new ATOM 148 N CYS B 10 -4.442 -3.777 5.447 1.00 0.00 N ATOM 149 CA CYS B 10 -5.506 -3.112 6.186 1.00 0.00 C ATOM 150 C CYS B 10 -5.028 -1.806 6.813 1.00 0.00 C ATOM 151 O CYS B 10 -4.134 -1.806 7.661 1.00 0.00 O ATOM 152 CB CYS B 10 -6.044 -4.032 7.282 1.00 0.00 C ATOM 153 SG CYS B 10 -6.729 -5.605 6.668 1.00 0.00 S ATOM 0 H CYS B 10 -3.703 -4.171 6.029 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.299 -2.880 5.475 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.240 -4.249 7.986 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.819 -3.503 7.837 1.00 0.00 H new ATOM 158 N GLY B 11 -5.656 -0.707 6.407 1.00 0.00 N ATOM 159 CA GLY B 11 -5.339 0.610 6.943 1.00 0.00 C ATOM 160 C GLY B 11 -3.857 0.948 6.953 1.00 0.00 C ATOM 161 O GLY B 11 -3.269 1.249 5.917 1.00 0.00 O ATOM 0 H GLY B 11 -6.393 -0.705 5.702 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.866 1.363 6.357 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.720 0.675 7.962 1.00 0.00 H new ATOM 165 N ARG B 12 -3.267 0.909 8.143 1.00 0.00 N ATOM 166 CA ARG B 12 -1.852 1.223 8.335 1.00 0.00 C ATOM 167 C ARG B 12 -0.946 0.337 7.479 1.00 0.00 C ATOM 168 O ARG B 12 0.115 0.782 7.024 1.00 0.00 O ATOM 169 CB ARG B 12 -1.481 1.067 9.813 1.00 0.00 C ATOM 170 CG ARG B 12 -0.074 1.542 10.150 1.00 0.00 C ATOM 171 CD ARG B 12 0.062 3.049 9.988 1.00 0.00 C ATOM 172 NE ARG B 12 -0.807 3.781 10.914 1.00 0.00 N ATOM 173 CZ ARG B 12 -0.889 5.113 10.971 1.00 0.00 C ATOM 174 NH1 ARG B 12 -0.157 5.866 10.156 1.00 0.00 N ATOM 175 NH2 ARG B 12 -1.705 5.690 11.849 1.00 0.00 N ATOM 0 H ARG B 12 -3.755 0.659 9.003 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.699 2.255 8.020 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -2.196 1.624 10.418 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.576 0.018 10.093 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.169 1.262 11.175 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.645 1.040 9.503 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.099 3.340 10.157 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -0.184 3.327 8.963 1.00 0.00 H new ATOM 0 HE ARG B 12 -1.386 3.239 11.556 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.471 5.427 9.483 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -0.224 6.883 10.204 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -2.267 5.115 12.477 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -1.769 6.707 11.894 1.00 0.00 H new ATOM 189 N GLU B 13 -1.374 -0.900 7.245 1.00 0.00 N ATOM 190 CA GLU B 13 -0.604 -1.828 6.438 1.00 0.00 C ATOM 191 C GLU B 13 -0.606 -1.348 5.008 1.00 0.00 C ATOM 192 O GLU B 13 0.407 -1.389 4.322 1.00 0.00 O ATOM 193 CB GLU B 13 -1.211 -3.229 6.520 1.00 0.00 C ATOM 194 CG GLU B 13 -1.123 -3.858 7.900 1.00 0.00 C ATOM 195 CD GLU B 13 0.221 -4.503 8.160 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.252 -3.799 8.109 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.256 -5.728 8.396 1.00 0.00 O ATOM 0 H GLU B 13 -2.250 -1.279 7.605 1.00 0.00 H new ATOM 0 HA GLU B 13 0.419 -1.874 6.811 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.258 -3.179 6.220 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.705 -3.876 5.804 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.308 -3.095 8.656 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.908 -4.607 8.005 1.00 0.00 H new ATOM 204 N PHE B 14 -1.762 -0.867 4.595 1.00 0.00 N ATOM 205 CA PHE B 14 -1.959 -0.338 3.264 1.00 0.00 C ATOM 206 C PHE B 14 -1.052 0.853 3.023 1.00 0.00 C ATOM 207 O PHE B 14 -0.312 0.898 2.047 1.00 0.00 O ATOM 208 CB PHE B 14 -3.414 0.091 3.119 1.00 0.00 C ATOM 209 CG PHE B 14 -3.716 0.786 1.821 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.607 0.120 0.611 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.093 2.119 1.814 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.870 0.771 -0.578 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.361 2.773 0.631 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.248 2.099 -0.565 1.00 0.00 C ATOM 0 H PHE B 14 -2.597 -0.833 5.180 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.717 -1.108 2.532 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.052 -0.788 3.207 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.671 0.755 3.944 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.313 -0.919 0.598 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.178 2.653 2.749 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.780 0.243 -1.516 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.659 3.811 0.642 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.455 2.610 -1.494 1.00 0.00 H new ATOM 224 N ILE B 15 -1.134 1.820 3.921 1.00 0.00 N ATOM 225 CA ILE B 15 -0.345 3.040 3.819 1.00 0.00 C ATOM 226 C ILE B 15 1.149 2.750 3.743 1.00 0.00 C ATOM 227 O ILE B 15 1.836 3.261 2.852 1.00 0.00 O ATOM 228 CB ILE B 15 -0.624 3.990 5.005 1.00 0.00 C ATOM 229 CG1 ILE B 15 -2.121 4.294 5.102 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.175 5.281 4.858 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.501 5.112 6.318 1.00 0.00 C ATOM 0 H ILE B 15 -1.745 1.784 4.737 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.649 3.526 2.892 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.310 3.496 5.924 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.433 4.828 4.204 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.673 3.354 5.121 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -0.035 5.937 5.703 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.240 5.049 4.834 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -0.108 5.781 3.932 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.577 5.287 6.317 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.222 4.571 7.222 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.978 6.068 6.291 1.00 0.00 H new ATOM 243 N ARG B 16 1.666 1.935 4.655 1.00 0.00 N ATOM 244 CA ARG B 16 3.086 1.632 4.617 1.00 0.00 C ATOM 245 C ARG B 16 3.409 0.818 3.377 1.00 0.00 C ATOM 246 O ARG B 16 4.486 0.957 2.804 1.00 0.00 O ATOM 247 CB ARG B 16 3.559 0.924 5.880 1.00 0.00 C ATOM 248 CG ARG B 16 4.993 1.300 6.243 1.00 0.00 C ATOM 249 CD ARG B 16 5.188 2.817 6.214 1.00 0.00 C ATOM 250 NE ARG B 16 6.585 3.202 5.987 1.00 0.00 N ATOM 251 CZ ARG B 16 6.975 4.431 5.608 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.086 5.411 5.473 1.00 0.00 N ATOM 253 NH2 ARG B 16 8.255 4.682 5.367 1.00 0.00 N ATOM 0 H ARG B 16 1.141 1.486 5.406 1.00 0.00 H new ATOM 0 HA ARG B 16 3.628 2.577 4.571 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.897 1.178 6.708 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.492 -0.155 5.738 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.232 0.918 7.236 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.684 0.828 5.545 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.565 3.245 5.429 1.00 0.00 H new ATOM 0 HD3 ARG B 16 4.847 3.242 7.158 1.00 0.00 H new ATOM 0 HE ARG B 16 7.305 2.493 6.125 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.099 5.233 5.658 1.00 0.00 H new ATOM 0 HH12 ARG B 16 6.391 6.341 5.185 1.00 0.00 H new ATOM 0 HH21 ARG B 16 8.948 3.941 5.469 1.00 0.00 H new ATOM 0 HH22 ARG B 16 8.546 5.616 5.080 1.00 0.00 H new ATOM 267 N ALA B 17 2.454 0.004 2.949 1.00 0.00 N ATOM 268 CA ALA B 17 2.613 -0.802 1.743 1.00 0.00 C ATOM 269 C ALA B 17 2.781 0.103 0.539 1.00 0.00 C ATOM 270 O ALA B 17 3.605 -0.158 -0.333 1.00 0.00 O ATOM 271 CB ALA B 17 1.421 -1.721 1.537 1.00 0.00 C ATOM 0 H ALA B 17 1.557 -0.117 3.420 1.00 0.00 H new ATOM 0 HA ALA B 17 3.503 -1.421 1.861 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.567 -2.309 0.631 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.325 -2.390 2.392 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.514 -1.124 1.440 1.00 0.00 H new ATOM 277 N VAL B 18 2.008 1.183 0.515 1.00 0.00 N ATOM 278 CA VAL B 18 2.081 2.157 -0.566 1.00 0.00 C ATOM 279 C VAL B 18 3.479 2.722 -0.612 1.00 0.00 C ATOM 280 O VAL B 18 4.132 2.741 -1.652 1.00 0.00 O ATOM 281 CB VAL B 18 1.081 3.313 -0.361 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.191 4.335 -1.480 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.343 2.793 -0.261 1.00 0.00 C ATOM 0 H VAL B 18 1.321 1.406 1.235 1.00 0.00 H new ATOM 0 HA VAL B 18 1.829 1.653 -1.499 1.00 0.00 H new ATOM 0 HB VAL B 18 1.334 3.803 0.579 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.475 5.139 -1.310 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.200 4.746 -1.499 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.977 3.854 -2.434 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.027 3.630 -0.117 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.603 2.266 -1.179 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.422 2.110 0.585 1.00 0.00 H new ATOM 293 N ILE B 19 3.940 3.154 0.542 1.00 0.00 N ATOM 294 CA ILE B 19 5.271 3.700 0.655 1.00 0.00 C ATOM 295 C ILE B 19 6.300 2.688 0.191 1.00 0.00 C ATOM 296 O ILE B 19 7.142 2.987 -0.651 1.00 0.00 O ATOM 297 CB ILE B 19 5.599 4.080 2.109 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.464 4.899 2.728 1.00 0.00 C ATOM 299 CG2 ILE B 19 6.912 4.840 2.165 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.118 6.139 1.950 1.00 0.00 C ATOM 0 H ILE B 19 3.411 3.137 1.414 1.00 0.00 H new ATOM 0 HA ILE B 19 5.305 4.592 0.029 1.00 0.00 H new ATOM 0 HB ILE B 19 5.703 3.166 2.693 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.576 4.271 2.807 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.745 5.184 3.742 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.135 5.105 3.199 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.712 4.214 1.770 1.00 0.00 H new ATOM 0 HG23 ILE B 19 6.833 5.748 1.567 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.306 6.667 2.449 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.992 6.788 1.893 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.805 5.862 0.943 1.00 0.00 H new ATOM 312 N PHE B 20 6.208 1.498 0.762 1.00 0.00 N ATOM 313 CA PHE B 20 7.116 0.391 0.475 1.00 0.00 C ATOM 314 C PHE B 20 7.169 0.019 -1.002 1.00 0.00 C ATOM 315 O PHE B 20 8.250 -0.155 -1.562 1.00 0.00 O ATOM 316 CB PHE B 20 6.703 -0.829 1.295 1.00 0.00 C ATOM 317 CG PHE B 20 7.428 -0.954 2.604 1.00 0.00 C ATOM 318 CD1 PHE B 20 7.992 0.158 3.219 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.551 -2.188 3.217 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.661 0.034 4.420 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.219 -2.316 4.416 1.00 0.00 C ATOM 322 CZ PHE B 20 8.774 -1.205 5.020 1.00 0.00 C ATOM 0 H PHE B 20 5.490 1.267 1.449 1.00 0.00 H new ATOM 0 HA PHE B 20 8.117 0.724 0.750 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.631 -0.780 1.487 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.880 -1.728 0.705 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.906 1.128 2.753 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.119 -3.061 2.751 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.095 0.904 4.890 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.308 -3.286 4.883 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.296 -1.305 5.960 1.00 0.00 H new ATOM 332 N THR B 21 6.014 -0.118 -1.620 1.00 0.00 N ATOM 333 CA THR B 21 5.945 -0.489 -3.024 1.00 0.00 C ATOM 334 C THR B 21 6.563 0.579 -3.915 1.00 0.00 C ATOM 335 O THR B 21 7.249 0.275 -4.894 1.00 0.00 O ATOM 336 CB THR B 21 4.491 -0.731 -3.465 1.00 0.00 C ATOM 337 OG1 THR B 21 3.664 0.351 -3.047 1.00 0.00 O ATOM 338 CG2 THR B 21 3.951 -2.035 -2.903 1.00 0.00 C ATOM 0 H THR B 21 5.107 0.022 -1.174 1.00 0.00 H new ATOM 0 HA THR B 21 6.513 -1.413 -3.132 1.00 0.00 H new ATOM 0 HB THR B 21 4.481 -0.798 -4.553 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.435 0.241 -2.100 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.922 -2.175 -3.234 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.562 -2.865 -3.258 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.981 -2.002 -1.814 1.00 0.00 H new ATOM 346 N CYS B 22 6.286 1.824 -3.585 1.00 0.00 N ATOM 347 CA CYS B 22 6.772 2.957 -4.355 1.00 0.00 C ATOM 348 C CYS B 22 8.247 3.271 -4.091 1.00 0.00 C ATOM 349 O CYS B 22 8.858 4.029 -4.843 1.00 0.00 O ATOM 350 CB CYS B 22 5.905 4.169 -4.056 1.00 0.00 C ATOM 351 SG CYS B 22 4.133 3.863 -4.324 1.00 0.00 S ATOM 0 H CYS B 22 5.719 2.082 -2.777 1.00 0.00 H new ATOM 0 HA CYS B 22 6.703 2.695 -5.411 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.062 4.474 -3.022 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.223 5.000 -4.686 1.00 0.00 H new ATOM 356 N GLY B 23 8.818 2.710 -3.029 1.00 0.00 N ATOM 357 CA GLY B 23 10.218 2.978 -2.735 1.00 0.00 C ATOM 358 C GLY B 23 10.610 2.617 -1.316 1.00 0.00 C ATOM 359 O GLY B 23 11.762 2.286 -1.046 1.00 0.00 O ATOM 0 H GLY B 23 8.347 2.084 -2.375 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.842 2.418 -3.431 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.422 4.035 -2.904 1.00 0.00 H new ATOM 363 N GLY B 24 9.656 2.702 -0.407 1.00 0.00 N ATOM 364 CA GLY B 24 9.903 2.397 0.988 1.00 0.00 C ATOM 365 C GLY B 24 10.508 3.565 1.731 1.00 0.00 C ATOM 366 O GLY B 24 10.037 3.932 2.804 1.00 0.00 O ATOM 0 H GLY B 24 8.697 2.982 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY B 24 8.966 2.110 1.466 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.572 1.539 1.057 1.00 0.00 H new ATOM 370 N SER B 25 11.542 4.155 1.157 1.00 0.00 N ATOM 371 CA SER B 25 12.202 5.296 1.766 1.00 0.00 C ATOM 372 C SER B 25 11.848 6.576 1.008 1.00 0.00 C ATOM 373 O SER B 25 12.601 7.547 1.012 1.00 0.00 O ATOM 374 CB SER B 25 13.711 5.075 1.781 1.00 0.00 C ATOM 375 OG SER B 25 14.023 3.782 2.274 1.00 0.00 O ATOM 0 H SER B 25 11.944 3.861 0.267 1.00 0.00 H new ATOM 0 HA SER B 25 11.857 5.402 2.795 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.111 5.192 0.774 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.188 5.832 2.403 1.00 0.00 H new ATOM 0 HG SER B 25 14.995 3.658 2.275 1.00 0.00 H new ATOM 381 N ARG B 26 10.684 6.558 0.370 1.00 0.00 N ATOM 382 CA ARG B 26 10.197 7.710 -0.385 1.00 0.00 C ATOM 383 C ARG B 26 9.487 8.666 0.553 1.00 0.00 C ATOM 384 O ARG B 26 9.513 9.884 0.379 1.00 0.00 O ATOM 385 CB ARG B 26 9.255 7.247 -1.498 1.00 0.00 C ATOM 386 CG ARG B 26 8.770 8.369 -2.410 1.00 0.00 C ATOM 387 CD ARG B 26 7.984 7.825 -3.596 1.00 0.00 C ATOM 388 NE ARG B 26 7.127 8.844 -4.209 1.00 0.00 N ATOM 389 CZ ARG B 26 6.346 8.624 -5.275 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.425 7.478 -5.941 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.505 9.563 -5.696 1.00 0.00 N ATOM 0 H ARG B 26 10.056 5.755 0.360 1.00 0.00 H new ATOM 0 HA ARG B 26 11.040 8.227 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.765 6.497 -2.102 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.390 6.760 -1.048 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.143 9.056 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.625 8.941 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.678 7.440 -4.343 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.370 6.986 -3.268 1.00 0.00 H new ATOM 0 HE ARG B 26 7.125 9.778 -3.799 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.083 6.759 -5.642 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.827 7.317 -6.752 1.00 0.00 H new ATOM 0 HH21 ARG B 26 5.452 10.457 -5.207 1.00 0.00 H new ATOM 0 HH22 ARG B 26 4.913 9.390 -6.508 1.00 0.00 H new ATOM 405 N TRP B 27 8.862 8.067 1.544 1.00 0.00 N ATOM 406 CA TRP B 27 8.107 8.769 2.576 1.00 0.00 C ATOM 407 C TRP B 27 7.724 7.780 3.676 1.00 0.00 C ATOM 408 O TRP B 27 8.573 6.927 4.015 1.00 0.00 O ATOM 409 CB TRP B 27 6.851 9.482 2.012 1.00 0.00 C ATOM 410 CG TRP B 27 6.243 8.882 0.760 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.380 7.608 0.287 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.377 9.553 -0.166 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.679 7.456 -0.881 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.046 8.631 -1.175 1.00 0.00 C ATOM 415 CE3 TRP B 27 4.853 10.847 -0.240 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.217 8.958 -2.242 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.028 11.172 -1.300 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.716 10.231 -2.288 1.00 0.00 C ATOM 419 OXT TRP B 27 6.583 7.832 4.182 1.00 0.00 O ATOM 0 H TRP B 27 8.861 7.054 1.663 1.00 0.00 H new ATOM 0 HA TRP B 27 8.743 9.552 2.988 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.088 9.496 2.790 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.112 10.519 1.802 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.958 6.831 0.765 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.637 6.604 -1.440 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.089 11.580 0.518 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 3.977 8.234 -3.007 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.617 12.169 -1.367 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.067 10.515 -3.103 1.00 0.00 H new ATOM 431 N ASP A 1 -12.471 8.546 -1.132 1.00 0.00 N ATOM 432 CA ASP A 1 -11.154 9.007 -1.630 1.00 0.00 C ATOM 433 C ASP A 1 -10.563 7.961 -2.558 1.00 0.00 C ATOM 434 O ASP A 1 -11.296 7.223 -3.214 1.00 0.00 O ATOM 435 CB ASP A 1 -10.223 9.215 -0.433 1.00 0.00 C ATOM 436 CG ASP A 1 -9.921 7.914 0.271 1.00 0.00 C ATOM 437 OD1 ASP A 1 -10.746 6.985 0.165 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.865 7.817 0.919 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.969 9.340 -0.682 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.037 8.188 -1.928 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.332 7.786 -0.436 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.271 9.942 -2.178 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.292 9.671 -0.771 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.682 9.911 0.269 1.00 0.00 H new ATOM 445 N VAL A 2 -9.244 7.886 -2.580 1.00 0.00 N ATOM 446 CA VAL A 2 -8.545 6.910 -3.394 1.00 0.00 C ATOM 447 C VAL A 2 -7.868 5.870 -2.502 1.00 0.00 C ATOM 448 O VAL A 2 -7.906 4.674 -2.787 1.00 0.00 O ATOM 449 CB VAL A 2 -7.482 7.580 -4.293 1.00 0.00 C ATOM 450 CG1 VAL A 2 -6.872 6.568 -5.252 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.081 8.752 -5.057 1.00 0.00 C ATOM 0 H VAL A 2 -8.632 8.496 -2.038 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.283 6.426 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.688 7.963 -3.651 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.126 7.061 -5.875 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.398 5.768 -4.684 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.654 6.149 -5.885 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.314 9.208 -5.683 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.899 8.397 -5.685 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.460 9.491 -4.351 1.00 0.00 H new ATOM 461 N LEU A 3 -7.243 6.333 -1.419 1.00 0.00 N ATOM 462 CA LEU A 3 -6.547 5.438 -0.498 1.00 0.00 C ATOM 463 C LEU A 3 -7.504 4.552 0.270 1.00 0.00 C ATOM 464 O LEU A 3 -7.393 3.340 0.187 1.00 0.00 O ATOM 465 CB LEU A 3 -5.653 6.211 0.475 1.00 0.00 C ATOM 466 CG LEU A 3 -4.321 6.691 -0.103 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.546 7.810 -1.103 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.387 7.138 1.008 1.00 0.00 C ATOM 0 H LEU A 3 -7.205 7.319 -1.160 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.916 4.798 -1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.205 7.077 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.449 5.576 1.337 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.852 5.858 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.587 8.138 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.175 7.449 -1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.038 8.647 -0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.445 7.476 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.847 7.956 1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.199 6.303 1.683 1.00 0.00 H new ATOM 480 N ALA A 4 -8.448 5.136 1.003 1.00 0.00 N ATOM 481 CA ALA A 4 -9.412 4.341 1.758 1.00 0.00 C ATOM 482 C ALA A 4 -10.158 3.415 0.811 1.00 0.00 C ATOM 483 O ALA A 4 -10.489 2.281 1.163 1.00 0.00 O ATOM 484 CB ALA A 4 -10.377 5.223 2.537 1.00 0.00 C ATOM 0 H ALA A 4 -8.566 6.145 1.090 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.871 3.741 2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.080 4.597 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.818 5.843 3.238 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.925 5.862 1.845 1.00 0.00 H new ATOM 490 N GLY A 5 -10.381 3.897 -0.410 1.00 0.00 N ATOM 491 CA GLY A 5 -11.044 3.095 -1.418 1.00 0.00 C ATOM 492 C GLY A 5 -10.257 1.830 -1.726 1.00 0.00 C ATOM 493 O GLY A 5 -10.810 0.727 -1.720 1.00 0.00 O ATOM 0 H GLY A 5 -10.112 4.832 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.044 2.829 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.166 3.681 -2.329 1.00 0.00 H new ATOM 497 N LEU A 6 -8.953 1.982 -1.963 1.00 0.00 N ATOM 498 CA LEU A 6 -8.098 0.833 -2.238 1.00 0.00 C ATOM 499 C LEU A 6 -7.875 0.048 -0.957 1.00 0.00 C ATOM 500 O LEU A 6 -7.871 -1.178 -0.959 1.00 0.00 O ATOM 501 CB LEU A 6 -6.747 1.266 -2.815 1.00 0.00 C ATOM 502 CG LEU A 6 -6.810 2.102 -4.092 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.410 2.373 -4.618 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.655 1.409 -5.151 1.00 0.00 C ATOM 0 H LEU A 6 -8.472 2.882 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.598 0.208 -2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.214 1.837 -2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.155 0.373 -3.016 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.281 3.056 -3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.472 2.970 -5.528 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.838 2.917 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.914 1.427 -4.837 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.685 2.023 -6.051 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.218 0.439 -5.388 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.668 1.268 -4.774 1.00 0.00 H new ATOM 516 N SER A 7 -7.701 0.784 0.133 1.00 0.00 N ATOM 517 CA SER A 7 -7.478 0.221 1.456 1.00 0.00 C ATOM 518 C SER A 7 -8.567 -0.793 1.803 1.00 0.00 C ATOM 519 O SER A 7 -8.281 -1.880 2.310 1.00 0.00 O ATOM 520 CB SER A 7 -7.441 1.363 2.486 1.00 0.00 C ATOM 521 OG SER A 7 -7.349 0.877 3.816 1.00 0.00 O ATOM 0 H SER A 7 -7.711 1.804 0.121 1.00 0.00 H new ATOM 0 HA SER A 7 -6.524 -0.306 1.470 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.590 2.012 2.277 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.339 1.972 2.384 1.00 0.00 H new ATOM 0 HG SER A 7 -7.326 1.633 4.440 1.00 0.00 H new ATOM 527 N SER A 8 -9.813 -0.440 1.507 1.00 0.00 N ATOM 528 CA SER A 8 -10.941 -1.319 1.768 1.00 0.00 C ATOM 529 C SER A 8 -10.791 -2.626 0.989 1.00 0.00 C ATOM 530 O SER A 8 -10.994 -3.710 1.530 1.00 0.00 O ATOM 531 CB SER A 8 -12.250 -0.622 1.394 1.00 0.00 C ATOM 532 OG SER A 8 -12.402 0.590 2.113 1.00 0.00 O ATOM 0 H SER A 8 -10.065 0.453 1.084 1.00 0.00 H new ATOM 0 HA SER A 8 -10.962 -1.553 2.832 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.265 -0.418 0.323 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.091 -1.282 1.605 1.00 0.00 H new ATOM 0 HG SER A 8 -11.845 1.285 1.704 1.00 0.00 H new ATOM 538 N SER A 9 -10.417 -2.514 -0.278 1.00 0.00 N ATOM 539 CA SER A 9 -10.223 -3.680 -1.131 1.00 0.00 C ATOM 540 C SER A 9 -8.970 -4.449 -0.718 1.00 0.00 C ATOM 541 O SER A 9 -8.965 -5.671 -0.733 1.00 0.00 O ATOM 542 CB SER A 9 -10.137 -3.246 -2.592 1.00 0.00 C ATOM 543 OG SER A 9 -11.286 -2.496 -2.955 1.00 0.00 O ATOM 0 H SER A 9 -10.241 -1.622 -0.741 1.00 0.00 H new ATOM 0 HA SER A 9 -11.077 -4.347 -1.014 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.240 -2.647 -2.748 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.050 -4.123 -3.234 1.00 0.00 H new ATOM 0 HG SER A 9 -11.216 -2.223 -3.894 1.00 0.00 H new ATOM 549 N CYS A 10 -7.920 -3.732 -0.340 1.00 0.00 N ATOM 550 CA CYS A 10 -6.673 -4.359 0.086 1.00 0.00 C ATOM 551 C CYS A 10 -6.883 -5.179 1.355 1.00 0.00 C ATOM 552 O CYS A 10 -6.288 -6.241 1.528 1.00 0.00 O ATOM 553 CB CYS A 10 -5.589 -3.307 0.320 1.00 0.00 C ATOM 554 SG CYS A 10 -4.914 -2.569 -1.201 1.00 0.00 S ATOM 0 H CYS A 10 -7.906 -2.712 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.347 -5.027 -0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.000 -2.513 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.773 -3.763 0.881 1.00 0.00 H new ATOM 559 N CYS A 11 -7.720 -4.684 2.246 1.00 0.00 N ATOM 560 CA CYS A 11 -7.991 -5.385 3.488 1.00 0.00 C ATOM 561 C CYS A 11 -8.990 -6.512 3.252 1.00 0.00 C ATOM 562 O CYS A 11 -8.887 -7.587 3.839 1.00 0.00 O ATOM 563 CB CYS A 11 -8.519 -4.413 4.545 1.00 0.00 C ATOM 564 SG CYS A 11 -8.648 -5.132 6.212 1.00 0.00 S ATOM 0 H CYS A 11 -8.223 -3.803 2.135 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.060 -5.818 3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.862 -3.544 4.585 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.502 -4.056 4.237 1.00 0.00 H new ATOM 569 N LYS A 12 -9.957 -6.250 2.388 1.00 0.00 N ATOM 570 CA LYS A 12 -10.998 -7.216 2.059 1.00 0.00 C ATOM 571 C LYS A 12 -10.476 -8.347 1.182 1.00 0.00 C ATOM 572 O LYS A 12 -10.681 -9.522 1.478 1.00 0.00 O ATOM 573 CB LYS A 12 -12.132 -6.495 1.333 1.00 0.00 C ATOM 574 CG LYS A 12 -13.333 -7.361 0.999 1.00 0.00 C ATOM 575 CD LYS A 12 -14.510 -6.507 0.546 1.00 0.00 C ATOM 576 CE LYS A 12 -14.112 -5.547 -0.566 1.00 0.00 C ATOM 577 NZ LYS A 12 -15.238 -4.664 -0.976 1.00 0.00 N ATOM 0 H LYS A 12 -10.044 -5.362 1.894 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.353 -7.658 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.465 -5.660 1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.740 -6.072 0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.069 -8.069 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.618 -7.947 1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.316 -7.153 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.898 -5.942 1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.275 -4.934 -0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.766 -6.116 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.921 -4.027 -1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -16.028 -5.246 -1.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.552 -4.101 -0.160 1.00 0.00 H new ATOM 591 N TRP A 13 -9.838 -7.979 0.086 1.00 0.00 N ATOM 592 CA TRP A 13 -9.326 -8.950 -0.864 1.00 0.00 C ATOM 593 C TRP A 13 -7.798 -8.957 -0.918 1.00 0.00 C ATOM 594 O TRP A 13 -7.174 -10.014 -0.990 1.00 0.00 O ATOM 595 CB TRP A 13 -9.881 -8.641 -2.256 1.00 0.00 C ATOM 596 CG TRP A 13 -11.374 -8.736 -2.345 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.169 -9.708 -1.811 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.251 -7.823 -3.016 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.486 -9.454 -2.105 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.561 -8.305 -2.845 1.00 0.00 C ATOM 601 CE3 TRP A 13 -12.054 -6.646 -3.741 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.670 -7.650 -3.376 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.155 -5.996 -4.269 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.449 -6.499 -4.083 1.00 0.00 C ATOM 0 H TRP A 13 -9.661 -7.007 -0.170 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.649 -9.937 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.572 -7.637 -2.546 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.439 -9.331 -2.975 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.814 -10.554 -1.240 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.279 -10.028 -1.819 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -11.060 -6.250 -3.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.668 -8.037 -3.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -13.015 -5.086 -4.834 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.289 -5.968 -4.506 1.00 0.00 H new ATOM 615 N GLY A 14 -7.211 -7.773 -0.906 1.00 0.00 N ATOM 616 CA GLY A 14 -5.771 -7.643 -0.982 1.00 0.00 C ATOM 617 C GLY A 14 -5.362 -6.842 -2.198 1.00 0.00 C ATOM 618 O GLY A 14 -6.219 -6.383 -2.953 1.00 0.00 O ATOM 0 H GLY A 14 -7.713 -6.887 -0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.398 -7.157 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.315 -8.632 -1.023 1.00 0.00 H new ATOM 622 N CYS A 15 -4.064 -6.666 -2.393 1.00 0.00 N ATOM 623 CA CYS A 15 -3.566 -5.908 -3.536 1.00 0.00 C ATOM 624 C CYS A 15 -2.098 -6.219 -3.805 1.00 0.00 C ATOM 625 O CYS A 15 -1.344 -6.570 -2.889 1.00 0.00 O ATOM 626 CB CYS A 15 -3.781 -4.403 -3.332 1.00 0.00 C ATOM 627 SG CYS A 15 -3.356 -3.786 -1.671 1.00 0.00 S ATOM 0 H CYS A 15 -3.338 -7.035 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.137 -6.213 -4.413 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.186 -3.863 -4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.826 -4.169 -3.534 1.00 0.00 H new ATOM 632 N SER A 16 -1.707 -6.115 -5.072 1.00 0.00 N ATOM 633 CA SER A 16 -0.345 -6.402 -5.489 1.00 0.00 C ATOM 634 C SER A 16 0.472 -5.126 -5.587 1.00 0.00 C ATOM 635 O SER A 16 -0.074 -4.021 -5.556 1.00 0.00 O ATOM 636 CB SER A 16 -0.352 -7.131 -6.831 1.00 0.00 C ATOM 637 OG SER A 16 -1.402 -8.082 -6.880 1.00 0.00 O ATOM 0 H SER A 16 -2.325 -5.831 -5.832 1.00 0.00 H new ATOM 0 HA SER A 16 0.117 -7.043 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.469 -6.411 -7.641 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.605 -7.630 -6.984 1.00 0.00 H new ATOM 0 HG SER A 16 -2.246 -7.627 -7.083 1.00 0.00 H new ATOM 643 N LYS A 17 1.785 -5.289 -5.703 1.00 0.00 N ATOM 644 CA LYS A 17 2.700 -4.159 -5.803 1.00 0.00 C ATOM 645 C LYS A 17 2.302 -3.232 -6.931 1.00 0.00 C ATOM 646 O LYS A 17 2.428 -2.028 -6.817 1.00 0.00 O ATOM 647 CB LYS A 17 4.128 -4.640 -6.055 1.00 0.00 C ATOM 648 CG LYS A 17 5.163 -3.528 -5.962 1.00 0.00 C ATOM 649 CD LYS A 17 6.451 -3.883 -6.686 1.00 0.00 C ATOM 650 CE LYS A 17 7.518 -2.814 -6.490 1.00 0.00 C ATOM 651 NZ LYS A 17 7.059 -1.465 -6.927 1.00 0.00 N ATOM 0 H LYS A 17 2.242 -6.200 -5.730 1.00 0.00 H new ATOM 0 HA LYS A 17 2.651 -3.622 -4.856 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.375 -5.418 -5.332 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.182 -5.095 -7.044 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.750 -2.613 -6.386 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.381 -3.324 -4.914 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.823 -4.840 -6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.249 -4.005 -7.750 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.800 -2.775 -5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.412 -3.090 -7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.520 -0.736 -6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.309 -1.320 -7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.027 -1.396 -6.815 1.00 0.00 H new ATOM 665 N SER A 18 1.836 -3.808 -8.015 1.00 0.00 N ATOM 666 CA SER A 18 1.426 -3.034 -9.178 1.00 0.00 C ATOM 667 C SER A 18 0.314 -2.042 -8.826 1.00 0.00 C ATOM 668 O SER A 18 0.409 -0.846 -9.128 1.00 0.00 O ATOM 669 CB SER A 18 0.974 -3.992 -10.277 1.00 0.00 C ATOM 670 OG SER A 18 0.698 -5.274 -9.731 1.00 0.00 O ATOM 0 H SER A 18 1.729 -4.817 -8.122 1.00 0.00 H new ATOM 0 HA SER A 18 2.275 -2.448 -9.532 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.084 -3.599 -10.768 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.749 -4.073 -11.039 1.00 0.00 H new ATOM 0 HG SER A 18 -0.254 -5.336 -9.507 1.00 0.00 H new ATOM 676 N GLU A 19 -0.724 -2.548 -8.176 1.00 0.00 N ATOM 677 CA GLU A 19 -1.865 -1.742 -7.769 1.00 0.00 C ATOM 678 C GLU A 19 -1.450 -0.668 -6.777 1.00 0.00 C ATOM 679 O GLU A 19 -1.871 0.484 -6.873 1.00 0.00 O ATOM 680 CB GLU A 19 -2.942 -2.627 -7.125 1.00 0.00 C ATOM 681 CG GLU A 19 -3.524 -3.693 -8.039 1.00 0.00 C ATOM 682 CD GLU A 19 -2.723 -4.978 -8.018 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.599 -4.993 -8.558 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.195 -5.965 -7.421 1.00 0.00 O ATOM 0 H GLU A 19 -0.799 -3.531 -7.916 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.266 -1.264 -8.663 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.515 -3.114 -6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.753 -1.989 -6.772 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.550 -3.904 -7.738 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.563 -3.310 -9.059 1.00 0.00 H new ATOM 691 N ILE A 20 -0.645 -1.066 -5.807 1.00 0.00 N ATOM 692 CA ILE A 20 -0.192 -0.162 -4.761 1.00 0.00 C ATOM 693 C ILE A 20 0.820 0.869 -5.269 1.00 0.00 C ATOM 694 O ILE A 20 0.748 2.041 -4.907 1.00 0.00 O ATOM 695 CB ILE A 20 0.426 -0.966 -3.602 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.484 -2.131 -3.209 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.649 -0.067 -2.406 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.109 -3.034 -2.146 1.00 0.00 C ATOM 0 H ILE A 20 -0.288 -2.018 -5.721 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.068 0.386 -4.413 1.00 0.00 H new ATOM 0 HB ILE A 20 1.384 -1.366 -3.935 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.433 -1.734 -2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.704 -2.725 -4.096 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.086 -0.646 -1.592 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.326 0.742 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.304 0.351 -2.082 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.592 -3.837 -1.918 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.043 -3.461 -2.511 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.303 -2.455 -1.243 1.00 0.00 H new ATOM 710 N SER A 21 1.762 0.444 -6.097 1.00 0.00 N ATOM 711 CA SER A 21 2.773 1.354 -6.623 1.00 0.00 C ATOM 712 C SER A 21 2.146 2.432 -7.499 1.00 0.00 C ATOM 713 O SER A 21 2.588 3.582 -7.494 1.00 0.00 O ATOM 714 CB SER A 21 3.842 0.594 -7.411 1.00 0.00 C ATOM 715 OG SER A 21 4.539 -0.314 -6.573 1.00 0.00 O ATOM 0 H SER A 21 1.849 -0.520 -6.419 1.00 0.00 H new ATOM 0 HA SER A 21 3.248 1.838 -5.770 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.376 0.051 -8.234 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.545 1.300 -7.853 1.00 0.00 H new ATOM 0 HG SER A 21 5.279 0.151 -6.131 1.00 0.00 H new ATOM 721 N SER A 22 1.111 2.054 -8.244 1.00 0.00 N ATOM 722 CA SER A 22 0.418 2.989 -9.129 1.00 0.00 C ATOM 723 C SER A 22 -0.363 4.045 -8.342 1.00 0.00 C ATOM 724 O SER A 22 -1.062 4.874 -8.923 1.00 0.00 O ATOM 725 CB SER A 22 -0.526 2.227 -10.059 1.00 0.00 C ATOM 726 OG SER A 22 0.172 1.223 -10.780 1.00 0.00 O ATOM 0 H SER A 22 0.733 1.107 -8.253 1.00 0.00 H new ATOM 0 HA SER A 22 1.174 3.507 -9.720 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.327 1.771 -9.477 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.994 2.922 -10.756 1.00 0.00 H new ATOM 0 HG SER A 22 0.122 0.375 -10.291 1.00 0.00 H new ATOM 732 N LEU A 23 -0.237 4.006 -7.023 1.00 0.00 N ATOM 733 CA LEU A 23 -0.918 4.953 -6.160 1.00 0.00 C ATOM 734 C LEU A 23 -0.048 6.187 -5.919 1.00 0.00 C ATOM 735 O LEU A 23 -0.551 7.256 -5.568 1.00 0.00 O ATOM 736 CB LEU A 23 -1.264 4.271 -4.838 1.00 0.00 C ATOM 737 CG LEU A 23 -2.160 5.069 -3.892 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.405 5.564 -4.612 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.544 4.227 -2.690 1.00 0.00 C ATOM 0 H LEU A 23 0.335 3.323 -6.527 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.837 5.284 -6.645 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.754 3.322 -5.058 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.335 4.037 -4.318 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.600 5.937 -3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.027 6.129 -3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.114 6.206 -5.443 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.968 4.712 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.182 4.810 -2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.082 3.340 -3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.644 3.925 -2.155 1.00 0.00 H new ATOM 751 N CYS A 24 1.256 6.025 -6.096 1.00 0.00 N ATOM 752 CA CYS A 24 2.199 7.126 -5.887 1.00 0.00 C ATOM 753 C CYS A 24 2.540 7.839 -7.192 1.00 0.00 C ATOM 754 O CYS A 24 1.759 7.733 -8.153 1.00 0.00 O ATOM 755 CB CYS A 24 3.488 6.615 -5.267 1.00 0.00 C ATOM 756 SG CYS A 24 3.269 5.606 -3.778 1.00 0.00 S ATOM 757 OXT CYS A 24 3.617 8.491 -7.242 1.00 0.00 O ATOM 0 H CYS A 24 1.688 5.147 -6.383 1.00 0.00 H new ATOM 0 HA CYS A 24 1.711 7.833 -5.216 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.024 6.027 -6.012 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.119 7.469 -5.020 1.00 0.00 H new