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+ 147:sc= 1.01 (180deg=-0.729) USER MOD Set 1.2: A 21 SER OG : rot -86:sc= -1.44! USER MOD Set 2.1: A 16 SER OG : rot 180:sc= -0.142 USER MOD Set 2.2: A 18 SER OG : rot 56:sc= 1.35 USER MOD Set 3.1: A 8 SER OG : rot -59:sc= 1.22 USER MOD Set 3.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -169:sc= 0.852 (180deg=0.792) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 149:sc= 0.871 (180deg=-0.317) USER MOD Single : A 22 SER OG : rot 60:sc= 1.27 USER MOD Single : B 21 THR OG1 : rot -78:sc= 0.848 USER MOD Single : B 25 SER OG : rot 180:sc= 0.00725 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 0.900 -8.564 -3.367 1.00 0.00 N ATOM 83 CA GLY B 6 -0.227 -9.472 -3.466 1.00 0.00 C ATOM 84 C GLY B 6 -0.652 -9.970 -2.105 1.00 0.00 C ATOM 85 O GLY B 6 -0.874 -11.162 -1.906 1.00 0.00 O ATOM 0 HA2 GLY B 6 -1.063 -8.966 -3.948 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.040 -10.319 -4.098 1.00 0.00 H new ATOM 89 N VAL B 7 -0.751 -9.046 -1.158 1.00 0.00 N ATOM 90 CA VAL B 7 -1.134 -9.382 0.208 1.00 0.00 C ATOM 91 C VAL B 7 -2.183 -8.391 0.699 1.00 0.00 C ATOM 92 O VAL B 7 -2.386 -7.353 0.079 1.00 0.00 O ATOM 93 CB VAL B 7 0.091 -9.364 1.164 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.238 -10.024 2.497 1.00 0.00 C ATOM 95 CG2 VAL B 7 1.297 -10.040 0.526 1.00 0.00 C ATOM 0 H VAL B 7 -0.571 -8.054 -1.311 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.545 -10.392 0.208 1.00 0.00 H new ATOM 0 HB VAL B 7 0.340 -8.320 1.351 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.639 -9.995 3.143 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -1.059 -9.489 2.975 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -0.530 -11.060 2.328 1.00 0.00 H new ATOM 0 HG21 VAL B 7 2.138 -10.012 1.218 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.053 -11.077 0.294 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.565 -9.516 -0.392 1.00 0.00 H new ATOM 105 N ARG B 8 -2.852 -8.714 1.796 1.00 0.00 N ATOM 106 CA ARG B 8 -3.877 -7.852 2.354 1.00 0.00 C ATOM 107 C ARG B 8 -3.254 -6.645 3.043 1.00 0.00 C ATOM 108 O ARG B 8 -2.342 -6.774 3.866 1.00 0.00 O ATOM 109 CB ARG B 8 -4.743 -8.626 3.346 1.00 0.00 C ATOM 110 CG ARG B 8 -5.330 -9.906 2.771 1.00 0.00 C ATOM 111 CD ARG B 8 -6.139 -10.674 3.806 1.00 0.00 C ATOM 112 NE ARG B 8 -7.266 -9.895 4.312 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.150 -10.344 5.202 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.055 -11.582 5.678 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.131 -9.548 5.610 1.00 0.00 N ATOM 0 H ARG B 8 -2.699 -9.576 2.320 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.504 -7.500 1.535 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.145 -8.872 4.223 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.556 -7.983 3.685 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.966 -9.663 1.920 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.525 -10.539 2.397 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.508 -11.599 3.363 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.491 -10.955 4.636 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.384 -8.945 3.961 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.302 -12.194 5.362 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.735 -11.920 6.359 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.204 -8.599 5.242 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.811 -9.885 6.291 1.00 0.00 H new ATOM 129 N LEU B 9 -3.767 -5.481 2.701 1.00 0.00 N ATOM 130 CA LEU B 9 -3.309 -4.207 3.271 1.00 0.00 C ATOM 131 C LEU B 9 -4.444 -3.539 4.033 1.00 0.00 C ATOM 132 O LEU B 9 -5.440 -3.142 3.436 1.00 0.00 O ATOM 133 CB LEU B 9 -2.845 -3.224 2.185 1.00 0.00 C ATOM 134 CG LEU B 9 -1.722 -3.671 1.242 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.670 -4.484 1.972 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.286 -4.434 0.060 1.00 0.00 C ATOM 0 H LEU B 9 -4.517 -5.380 2.018 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.472 -4.441 3.929 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.711 -2.967 1.575 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.521 -2.308 2.680 1.00 0.00 H new ATOM 0 HG LEU B 9 -1.230 -2.775 0.863 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.110 -4.783 1.271 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.231 -3.881 2.767 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.131 -5.373 2.403 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.472 -4.742 -0.596 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.818 -5.316 0.417 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.974 -3.794 -0.492 1.00 0.00 H new ATOM 148 N CYS B 10 -4.299 -3.397 5.341 1.00 0.00 N ATOM 149 CA CYS B 10 -5.339 -2.761 6.139 1.00 0.00 C ATOM 150 C CYS B 10 -4.840 -1.472 6.784 1.00 0.00 C ATOM 151 O CYS B 10 -3.940 -1.500 7.622 1.00 0.00 O ATOM 152 CB CYS B 10 -5.835 -3.717 7.221 1.00 0.00 C ATOM 153 SG CYS B 10 -6.507 -5.284 6.579 1.00 0.00 S ATOM 0 H CYS B 10 -3.483 -3.708 5.868 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.161 -2.511 5.468 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.012 -3.938 7.900 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.606 -3.217 7.807 1.00 0.00 H new ATOM 158 N GLY B 11 -5.458 -0.357 6.399 1.00 0.00 N ATOM 159 CA GLY B 11 -5.117 0.953 6.946 1.00 0.00 C ATOM 160 C GLY B 11 -3.630 1.263 6.948 1.00 0.00 C ATOM 161 O GLY B 11 -3.056 1.623 5.923 1.00 0.00 O ATOM 0 H GLY B 11 -6.204 -0.336 5.704 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.635 1.720 6.370 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.490 1.015 7.968 1.00 0.00 H new ATOM 165 N ARG B 12 -3.021 1.127 8.117 1.00 0.00 N ATOM 166 CA ARG B 12 -1.597 1.389 8.306 1.00 0.00 C ATOM 167 C ARG B 12 -0.738 0.526 7.383 1.00 0.00 C ATOM 168 O ARG B 12 0.297 0.973 6.878 1.00 0.00 O ATOM 169 CB ARG B 12 -1.224 1.108 9.765 1.00 0.00 C ATOM 170 CG ARG B 12 0.262 1.227 10.065 1.00 0.00 C ATOM 171 CD ARG B 12 0.609 0.525 11.366 1.00 0.00 C ATOM 172 NE ARG B 12 0.268 -0.897 11.315 1.00 0.00 N ATOM 173 CZ ARG B 12 0.349 -1.734 12.344 1.00 0.00 C ATOM 174 NH1 ARG B 12 0.778 -1.310 13.530 1.00 0.00 N ATOM 175 NH2 ARG B 12 -0.003 -3.001 12.173 1.00 0.00 N ATOM 0 H ARG B 12 -3.501 0.830 8.967 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.406 2.433 8.060 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.769 1.800 10.407 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.556 0.103 10.026 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.838 0.793 9.248 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.541 2.279 10.129 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.674 0.638 11.569 1.00 0.00 H new ATOM 0 HD3 ARG B 12 0.076 0.999 12.190 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.056 -1.274 10.424 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.048 -0.335 13.656 1.00 0.00 H new ATOM 0 HH12 ARG B 12 0.836 -1.960 14.314 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -0.330 -3.321 11.261 1.00 0.00 H new ATOM 0 HH22 ARG B 12 0.054 -3.656 12.953 1.00 0.00 H new ATOM 189 N GLU B 13 -1.177 -0.706 7.159 1.00 0.00 N ATOM 190 CA GLU B 13 -0.457 -1.624 6.300 1.00 0.00 C ATOM 191 C GLU B 13 -0.584 -1.187 4.859 1.00 0.00 C ATOM 192 O GLU B 13 0.311 -1.404 4.057 1.00 0.00 O ATOM 193 CB GLU B 13 -0.983 -3.050 6.490 1.00 0.00 C ATOM 194 CG GLU B 13 -0.146 -3.895 7.443 1.00 0.00 C ATOM 195 CD GLU B 13 0.263 -3.157 8.705 1.00 0.00 C ATOM 196 OE1 GLU B 13 -0.623 -2.705 9.455 1.00 0.00 O ATOM 197 OE2 GLU B 13 1.483 -3.033 8.951 1.00 0.00 O ATOM 0 H GLU B 13 -2.031 -1.089 7.564 1.00 0.00 H new ATOM 0 HA GLU B 13 0.599 -1.615 6.570 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.006 -3.003 6.865 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.022 -3.545 5.520 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.711 -4.785 7.719 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.750 -4.235 6.924 1.00 0.00 H new ATOM 204 N PHE B 14 -1.700 -0.552 4.560 1.00 0.00 N ATOM 205 CA PHE B 14 -1.986 -0.040 3.232 1.00 0.00 C ATOM 206 C PHE B 14 -1.069 1.124 2.896 1.00 0.00 C ATOM 207 O PHE B 14 -0.377 1.109 1.884 1.00 0.00 O ATOM 208 CB PHE B 14 -3.448 0.399 3.193 1.00 0.00 C ATOM 209 CG PHE B 14 -3.888 1.020 1.895 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.819 0.315 0.703 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.370 2.317 1.872 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.227 0.896 -0.482 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.776 2.899 0.693 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.705 2.191 -0.486 1.00 0.00 C ATOM 0 H PHE B 14 -2.441 -0.375 5.238 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.812 -0.819 2.490 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.078 -0.467 3.397 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.619 1.114 3.998 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.443 -0.697 0.701 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.428 2.880 2.792 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.172 0.337 -1.405 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -5.151 3.912 0.692 1.00 0.00 H new ATOM 0 HZ PHE B 14 -5.023 2.648 -1.412 1.00 0.00 H new ATOM 224 N ILE B 15 -1.070 2.126 3.758 1.00 0.00 N ATOM 225 CA ILE B 15 -0.242 3.310 3.557 1.00 0.00 C ATOM 226 C ILE B 15 1.240 2.957 3.514 1.00 0.00 C ATOM 227 O ILE B 15 1.963 3.400 2.616 1.00 0.00 O ATOM 228 CB ILE B 15 -0.493 4.361 4.661 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.982 4.722 4.719 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.351 5.606 4.414 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.339 5.662 5.850 1.00 0.00 C ATOM 0 H ILE B 15 -1.635 2.146 4.607 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.525 3.734 2.594 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.201 3.935 5.621 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.272 5.180 3.773 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.564 3.807 4.822 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.162 6.336 5.201 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.407 5.336 4.416 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.089 6.038 3.448 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.409 5.871 5.826 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.081 5.199 6.803 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.785 6.594 5.737 1.00 0.00 H new ATOM 243 N ARG B 16 1.703 2.153 4.468 1.00 0.00 N ATOM 244 CA ARG B 16 3.106 1.777 4.479 1.00 0.00 C ATOM 245 C ARG B 16 3.425 0.920 3.266 1.00 0.00 C ATOM 246 O ARG B 16 4.533 0.967 2.745 1.00 0.00 O ATOM 247 CB ARG B 16 3.496 1.062 5.767 1.00 0.00 C ATOM 248 CG ARG B 16 4.930 1.368 6.183 1.00 0.00 C ATOM 249 CD ARG B 16 5.195 2.872 6.167 1.00 0.00 C ATOM 250 NE ARG B 16 6.618 3.189 6.026 1.00 0.00 N ATOM 251 CZ ARG B 16 7.084 4.395 5.670 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.251 5.415 5.488 1.00 0.00 N ATOM 253 NH2 ARG B 16 8.386 4.583 5.500 1.00 0.00 N ATOM 0 H ARG B 16 1.141 1.760 5.223 1.00 0.00 H new ATOM 0 HA ARG B 16 3.697 2.692 4.433 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.816 1.359 6.566 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.380 -0.013 5.633 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.115 0.973 7.182 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.623 0.866 5.508 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.642 3.326 5.345 1.00 0.00 H new ATOM 0 HD3 ARG B 16 4.817 3.314 7.089 1.00 0.00 H new ATOM 0 HE ARG B 16 7.295 2.448 6.210 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.248 5.284 5.619 1.00 0.00 H new ATOM 0 HH12 ARG B 16 6.615 6.329 5.217 1.00 0.00 H new ATOM 0 HH21 ARG B 16 9.036 3.809 5.640 1.00 0.00 H new ATOM 0 HH22 ARG B 16 8.738 5.501 5.229 1.00 0.00 H new ATOM 267 N ALA B 17 2.432 0.168 2.804 1.00 0.00 N ATOM 268 CA ALA B 17 2.597 -0.667 1.621 1.00 0.00 C ATOM 269 C ALA B 17 2.868 0.207 0.414 1.00 0.00 C ATOM 270 O ALA B 17 3.717 -0.109 -0.416 1.00 0.00 O ATOM 271 CB ALA B 17 1.368 -1.524 1.370 1.00 0.00 C ATOM 0 H ALA B 17 1.506 0.120 3.230 1.00 0.00 H new ATOM 0 HA ALA B 17 3.442 -1.333 1.792 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.525 -2.134 0.480 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.195 -2.173 2.229 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.501 -0.881 1.220 1.00 0.00 H new ATOM 277 N VAL B 18 2.152 1.324 0.342 1.00 0.00 N ATOM 278 CA VAL B 18 2.321 2.278 -0.746 1.00 0.00 C ATOM 279 C VAL B 18 3.745 2.779 -0.738 1.00 0.00 C ATOM 280 O VAL B 18 4.446 2.754 -1.750 1.00 0.00 O ATOM 281 CB VAL B 18 1.375 3.485 -0.588 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.530 4.454 -1.748 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.069 3.030 -0.463 1.00 0.00 C ATOM 0 H VAL B 18 1.446 1.591 1.028 1.00 0.00 H new ATOM 0 HA VAL B 18 2.087 1.773 -1.683 1.00 0.00 H new ATOM 0 HB VAL B 18 1.650 4.006 0.329 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.851 5.296 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.557 4.818 -1.784 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.293 3.944 -2.682 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.716 3.900 -0.353 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.355 2.476 -1.357 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.173 2.387 0.411 1.00 0.00 H new ATOM 293 N ILE B 19 4.168 3.207 0.432 1.00 0.00 N ATOM 294 CA ILE B 19 5.512 3.700 0.615 1.00 0.00 C ATOM 295 C ILE B 19 6.525 2.646 0.206 1.00 0.00 C ATOM 296 O ILE B 19 7.430 2.912 -0.580 1.00 0.00 O ATOM 297 CB ILE B 19 5.776 4.074 2.085 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.660 4.970 2.631 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.129 4.749 2.222 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.419 6.206 1.803 1.00 0.00 C ATOM 0 H ILE B 19 3.594 3.222 1.275 1.00 0.00 H new ATOM 0 HA ILE B 19 5.615 4.587 -0.010 1.00 0.00 H new ATOM 0 HB ILE B 19 5.786 3.158 2.676 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.737 4.394 2.685 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.910 5.268 3.649 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.302 5.008 3.267 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.911 4.070 1.882 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.147 5.655 1.616 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.616 6.792 2.249 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.329 6.805 1.769 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.137 5.917 0.791 1.00 0.00 H new ATOM 312 N PHE B 20 6.354 1.459 0.768 1.00 0.00 N ATOM 313 CA PHE B 20 7.239 0.321 0.531 1.00 0.00 C ATOM 314 C PHE B 20 7.325 -0.073 -0.941 1.00 0.00 C ATOM 315 O PHE B 20 8.413 -0.310 -1.459 1.00 0.00 O ATOM 316 CB PHE B 20 6.757 -0.873 1.354 1.00 0.00 C ATOM 317 CG PHE B 20 7.822 -1.494 2.209 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.766 -0.707 2.855 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.873 -2.867 2.376 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.740 -1.283 3.647 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.843 -3.447 3.168 1.00 0.00 C ATOM 322 CZ PHE B 20 9.778 -2.655 3.805 1.00 0.00 C ATOM 0 H PHE B 20 5.588 1.253 1.410 1.00 0.00 H new ATOM 0 HA PHE B 20 8.241 0.623 0.836 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.934 -0.553 1.992 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.360 -1.631 0.678 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.738 0.366 2.737 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.145 -3.492 1.881 1.00 0.00 H new ATOM 0 HE1 PHE B 20 10.471 -0.661 4.142 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.871 -4.520 3.290 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.537 -3.107 4.425 1.00 0.00 H new ATOM 332 N THR B 21 6.183 -0.162 -1.603 1.00 0.00 N ATOM 333 CA THR B 21 6.150 -0.552 -3.006 1.00 0.00 C ATOM 334 C THR B 21 6.869 0.461 -3.889 1.00 0.00 C ATOM 335 O THR B 21 7.578 0.093 -4.828 1.00 0.00 O ATOM 336 CB THR B 21 4.706 -0.729 -3.512 1.00 0.00 C ATOM 337 OG1 THR B 21 3.906 0.389 -3.134 1.00 0.00 O ATOM 338 CG2 THR B 21 4.088 -2.010 -2.978 1.00 0.00 C ATOM 0 H THR B 21 5.268 0.030 -1.194 1.00 0.00 H new ATOM 0 HA THR B 21 6.668 -1.509 -3.071 1.00 0.00 H new ATOM 0 HB THR B 21 4.741 -0.793 -4.600 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.660 0.311 -2.189 1.00 0.00 H new ATOM 0 HG21 THR B 21 3.069 -2.106 -3.353 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.679 -2.864 -3.309 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.072 -1.980 -1.889 1.00 0.00 H new ATOM 346 N CYS B 22 6.663 1.730 -3.594 1.00 0.00 N ATOM 347 CA CYS B 22 7.271 2.805 -4.365 1.00 0.00 C ATOM 348 C CYS B 22 8.764 2.960 -4.068 1.00 0.00 C ATOM 349 O CYS B 22 9.500 3.530 -4.873 1.00 0.00 O ATOM 350 CB CYS B 22 6.528 4.108 -4.095 1.00 0.00 C ATOM 351 SG CYS B 22 4.749 4.006 -4.464 1.00 0.00 S ATOM 0 H CYS B 22 6.076 2.046 -2.822 1.00 0.00 H new ATOM 0 HA CYS B 22 7.188 2.549 -5.421 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.661 4.385 -3.049 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.972 4.903 -4.694 1.00 0.00 H new ATOM 356 N GLY B 23 9.214 2.458 -2.922 1.00 0.00 N ATOM 357 CA GLY B 23 10.623 2.569 -2.578 1.00 0.00 C ATOM 358 C GLY B 23 10.905 2.222 -1.130 1.00 0.00 C ATOM 359 O GLY B 23 11.981 1.736 -0.795 1.00 0.00 O ATOM 0 H GLY B 23 8.636 1.981 -2.230 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.203 1.910 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.961 3.586 -2.775 1.00 0.00 H new ATOM 363 N GLY B 24 9.935 2.484 -0.273 1.00 0.00 N ATOM 364 CA GLY B 24 10.075 2.208 1.142 1.00 0.00 C ATOM 365 C GLY B 24 10.735 3.347 1.885 1.00 0.00 C ATOM 366 O GLY B 24 10.203 3.835 2.879 1.00 0.00 O ATOM 0 H GLY B 24 9.037 2.890 -0.536 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.092 2.018 1.572 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.663 1.300 1.277 1.00 0.00 H new ATOM 370 N SER B 25 11.885 3.779 1.398 1.00 0.00 N ATOM 371 CA SER B 25 12.607 4.875 2.017 1.00 0.00 C ATOM 372 C SER B 25 12.350 6.179 1.265 1.00 0.00 C ATOM 373 O SER B 25 13.186 7.082 1.240 1.00 0.00 O ATOM 374 CB SER B 25 14.097 4.550 2.054 1.00 0.00 C ATOM 375 OG SER B 25 14.551 4.112 0.784 1.00 0.00 O ATOM 0 H SER B 25 12.339 3.386 0.574 1.00 0.00 H new ATOM 0 HA SER B 25 12.252 5.006 3.039 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.658 5.433 2.361 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.286 3.777 2.799 1.00 0.00 H new ATOM 0 HG SER B 25 15.509 3.911 0.831 1.00 0.00 H new ATOM 381 N ARG B 26 11.175 6.264 0.657 1.00 0.00 N ATOM 382 CA ARG B 26 10.784 7.448 -0.093 1.00 0.00 C ATOM 383 C ARG B 26 10.086 8.434 0.822 1.00 0.00 C ATOM 384 O ARG B 26 10.238 9.651 0.693 1.00 0.00 O ATOM 385 CB ARG B 26 9.875 7.059 -1.262 1.00 0.00 C ATOM 386 CG ARG B 26 9.513 8.212 -2.197 1.00 0.00 C ATOM 387 CD ARG B 26 10.743 8.917 -2.760 1.00 0.00 C ATOM 388 NE ARG B 26 11.360 9.816 -1.783 1.00 0.00 N ATOM 389 CZ ARG B 26 12.472 10.519 -1.997 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.096 10.447 -3.170 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.956 11.296 -1.034 1.00 0.00 N ATOM 0 H ARG B 26 10.474 5.523 0.669 1.00 0.00 H new ATOM 0 HA ARG B 26 11.678 7.923 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.366 6.278 -1.843 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.956 6.630 -0.863 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.908 7.832 -3.020 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.900 8.934 -1.658 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.473 8.172 -3.078 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.460 9.485 -3.646 1.00 0.00 H new ATOM 0 HE ARG B 26 10.907 9.911 -0.874 1.00 0.00 H new ATOM 0 HH11 ARG B 26 12.724 9.852 -3.910 1.00 0.00 H new ATOM 0 HH12 ARG B 26 13.947 10.987 -3.329 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.477 11.353 -0.135 1.00 0.00 H new ATOM 0 HH22 ARG B 26 13.807 11.836 -1.193 1.00 0.00 H new ATOM 405 N TRP B 27 9.325 7.873 1.733 1.00 0.00 N ATOM 406 CA TRP B 27 8.556 8.623 2.715 1.00 0.00 C ATOM 407 C TRP B 27 8.082 7.672 3.812 1.00 0.00 C ATOM 408 O TRP B 27 6.914 7.768 4.244 1.00 0.00 O ATOM 409 CB TRP B 27 7.356 9.371 2.078 1.00 0.00 C ATOM 410 CG TRP B 27 6.810 8.793 0.790 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.929 7.512 0.323 1.00 0.00 C ATOM 412 CD2 TRP B 27 6.029 9.492 -0.188 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.299 7.383 -0.890 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.730 8.581 -1.220 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.556 10.804 -0.295 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.982 8.939 -2.339 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.810 11.154 -1.405 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.530 10.226 -2.414 1.00 0.00 C ATOM 419 OXT TRP B 27 8.884 6.807 4.219 1.00 0.00 O ATOM 0 H TRP B 27 9.217 6.862 1.819 1.00 0.00 H new ATOM 0 HA TRP B 27 9.204 9.388 3.143 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.547 9.403 2.808 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.657 10.402 1.890 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.446 6.715 0.836 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.262 6.533 -1.452 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.770 11.530 0.475 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.767 8.224 -3.120 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.436 12.163 -1.495 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.945 10.533 -3.269 1.00 0.00 H new ATOM 431 N ASP A 1 -13.197 8.311 -0.924 1.00 0.00 N ATOM 432 CA ASP A 1 -11.920 8.845 -1.450 1.00 0.00 C ATOM 433 C ASP A 1 -11.315 7.856 -2.429 1.00 0.00 C ATOM 434 O ASP A 1 -12.035 7.098 -3.078 1.00 0.00 O ATOM 435 CB ASP A 1 -10.958 9.055 -0.276 1.00 0.00 C ATOM 436 CG ASP A 1 -10.580 7.746 0.375 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.374 6.791 0.272 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.497 7.671 0.981 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.698 9.059 -0.404 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.788 7.983 -1.714 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.003 7.515 -0.283 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.097 9.790 -1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.058 9.560 -0.628 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.422 9.709 0.463 1.00 0.00 H new ATOM 445 N VAL A 2 -9.995 7.846 -2.503 1.00 0.00 N ATOM 446 CA VAL A 2 -9.279 6.931 -3.370 1.00 0.00 C ATOM 447 C VAL A 2 -8.550 5.879 -2.535 1.00 0.00 C ATOM 448 O VAL A 2 -8.571 4.695 -2.859 1.00 0.00 O ATOM 449 CB VAL A 2 -8.258 7.674 -4.261 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.560 6.708 -5.209 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.934 8.793 -5.039 1.00 0.00 C ATOM 0 H VAL A 2 -9.393 8.470 -1.965 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.012 6.449 -4.017 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.504 8.117 -3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.846 7.255 -5.825 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.033 5.948 -4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.300 6.228 -5.850 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.196 9.302 -5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.715 8.374 -5.674 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.376 9.505 -4.342 1.00 0.00 H new ATOM 461 N LEU A 3 -7.900 6.325 -1.462 1.00 0.00 N ATOM 462 CA LEU A 3 -7.149 5.423 -0.594 1.00 0.00 C ATOM 463 C LEU A 3 -8.048 4.462 0.167 1.00 0.00 C ATOM 464 O LEU A 3 -7.891 3.252 0.034 1.00 0.00 O ATOM 465 CB LEU A 3 -6.279 6.212 0.389 1.00 0.00 C ATOM 466 CG LEU A 3 -5.185 7.072 -0.247 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.190 7.514 0.811 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.478 6.317 -1.362 1.00 0.00 C ATOM 0 H LEU A 3 -7.879 7.303 -1.174 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.509 4.827 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.926 6.858 0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.811 5.509 1.078 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.651 7.955 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.415 8.126 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.705 8.097 1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.734 6.637 1.271 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.705 6.951 -1.797 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.021 5.414 -0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.200 6.045 -2.132 1.00 0.00 H new ATOM 480 N ALA A 4 -8.992 4.980 0.946 1.00 0.00 N ATOM 481 CA ALA A 4 -9.902 4.121 1.696 1.00 0.00 C ATOM 482 C ALA A 4 -10.664 3.231 0.728 1.00 0.00 C ATOM 483 O ALA A 4 -10.969 2.075 1.030 1.00 0.00 O ATOM 484 CB ALA A 4 -10.853 4.936 2.558 1.00 0.00 C ATOM 0 H ALA A 4 -9.146 5.980 1.074 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.319 3.496 2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.517 4.264 3.103 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.280 5.534 3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.445 5.595 1.923 1.00 0.00 H new ATOM 490 N GLY A 5 -10.926 3.777 -0.458 1.00 0.00 N ATOM 491 CA GLY A 5 -11.605 3.029 -1.491 1.00 0.00 C ATOM 492 C GLY A 5 -10.828 1.780 -1.867 1.00 0.00 C ATOM 493 O GLY A 5 -11.396 0.690 -1.939 1.00 0.00 O ATOM 0 H GLY A 5 -10.676 4.731 -0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.601 2.751 -1.147 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.736 3.657 -2.372 1.00 0.00 H new ATOM 497 N LEU A 6 -9.520 1.929 -2.077 1.00 0.00 N ATOM 498 CA LEU A 6 -8.677 0.786 -2.416 1.00 0.00 C ATOM 499 C LEU A 6 -8.451 -0.063 -1.177 1.00 0.00 C ATOM 500 O LEU A 6 -8.453 -1.289 -1.238 1.00 0.00 O ATOM 501 CB LEU A 6 -7.327 1.235 -2.977 1.00 0.00 C ATOM 502 CG LEU A 6 -7.395 2.266 -4.100 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.010 2.537 -4.654 1.00 0.00 C ATOM 504 CD2 LEU A 6 -8.334 1.808 -5.206 1.00 0.00 C ATOM 0 H LEU A 6 -9.027 2.820 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.188 0.204 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.734 1.649 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.795 0.357 -3.344 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.791 3.193 -3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.076 3.274 -5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.369 2.920 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.588 1.612 -5.047 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.364 2.561 -5.993 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.977 0.865 -5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.335 1.669 -4.799 1.00 0.00 H new ATOM 516 N SER A 7 -8.264 0.620 -0.055 1.00 0.00 N ATOM 517 CA SER A 7 -8.032 -0.013 1.234 1.00 0.00 C ATOM 518 C SER A 7 -9.116 -1.047 1.543 1.00 0.00 C ATOM 519 O SER A 7 -8.827 -2.112 2.090 1.00 0.00 O ATOM 520 CB SER A 7 -7.981 1.063 2.328 1.00 0.00 C ATOM 521 OG SER A 7 -7.680 0.510 3.601 1.00 0.00 O ATOM 0 H SER A 7 -8.269 1.639 -0.015 1.00 0.00 H new ATOM 0 HA SER A 7 -7.078 -0.539 1.201 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.229 1.809 2.069 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.940 1.580 2.374 1.00 0.00 H new ATOM 0 HG SER A 7 -7.655 1.225 4.271 1.00 0.00 H new ATOM 527 N SER A 8 -10.358 -0.736 1.183 1.00 0.00 N ATOM 528 CA SER A 8 -11.471 -1.645 1.423 1.00 0.00 C ATOM 529 C SER A 8 -11.242 -2.984 0.715 1.00 0.00 C ATOM 530 O SER A 8 -11.597 -4.042 1.234 1.00 0.00 O ATOM 531 CB SER A 8 -12.790 -1.017 0.957 1.00 0.00 C ATOM 532 OG SER A 8 -12.871 -0.977 -0.457 1.00 0.00 O ATOM 0 H SER A 8 -10.617 0.138 0.725 1.00 0.00 H new ATOM 0 HA SER A 8 -11.532 -1.829 2.496 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.628 -1.589 1.355 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.875 -0.007 1.357 1.00 0.00 H new ATOM 0 HG SER A 8 -12.118 -0.460 -0.813 1.00 0.00 H new ATOM 538 N SER A 9 -10.646 -2.931 -0.470 1.00 0.00 N ATOM 539 CA SER A 9 -10.359 -4.129 -1.247 1.00 0.00 C ATOM 540 C SER A 9 -9.022 -4.729 -0.835 1.00 0.00 C ATOM 541 O SER A 9 -8.899 -5.945 -0.712 1.00 0.00 O ATOM 542 CB SER A 9 -10.366 -3.796 -2.739 1.00 0.00 C ATOM 543 OG SER A 9 -11.619 -3.247 -3.115 1.00 0.00 O ATOM 0 H SER A 9 -10.350 -2.063 -0.916 1.00 0.00 H new ATOM 0 HA SER A 9 -11.134 -4.869 -1.050 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.569 -3.088 -2.964 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.166 -4.696 -3.320 1.00 0.00 H new ATOM 0 HG SER A 9 -11.610 -3.037 -4.072 1.00 0.00 H new ATOM 549 N CYS A 10 -8.030 -3.875 -0.613 1.00 0.00 N ATOM 550 CA CYS A 10 -6.705 -4.327 -0.206 1.00 0.00 C ATOM 551 C CYS A 10 -6.766 -5.051 1.136 1.00 0.00 C ATOM 552 O CYS A 10 -6.083 -6.048 1.341 1.00 0.00 O ATOM 553 CB CYS A 10 -5.729 -3.148 -0.120 1.00 0.00 C ATOM 554 SG CYS A 10 -5.372 -2.332 -1.714 1.00 0.00 S ATOM 0 H CYS A 10 -8.118 -2.863 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.345 -5.024 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.136 -2.407 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.791 -3.501 0.309 1.00 0.00 H new ATOM 559 N CYS A 11 -7.579 -4.547 2.053 1.00 0.00 N ATOM 560 CA CYS A 11 -7.708 -5.162 3.368 1.00 0.00 C ATOM 561 C CYS A 11 -8.602 -6.393 3.304 1.00 0.00 C ATOM 562 O CYS A 11 -8.336 -7.401 3.954 1.00 0.00 O ATOM 563 CB CYS A 11 -8.263 -4.155 4.381 1.00 0.00 C ATOM 564 SG CYS A 11 -8.416 -4.810 6.075 1.00 0.00 S ATOM 0 H CYS A 11 -8.157 -3.718 1.913 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.716 -5.474 3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.614 -3.279 4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.243 -3.819 4.043 1.00 0.00 H new ATOM 569 N LYS A 12 -9.668 -6.302 2.519 1.00 0.00 N ATOM 570 CA LYS A 12 -10.611 -7.404 2.371 1.00 0.00 C ATOM 571 C LYS A 12 -9.982 -8.576 1.638 1.00 0.00 C ATOM 572 O LYS A 12 -9.952 -9.699 2.139 1.00 0.00 O ATOM 573 CB LYS A 12 -11.830 -6.944 1.576 1.00 0.00 C ATOM 574 CG LYS A 12 -12.930 -7.986 1.477 1.00 0.00 C ATOM 575 CD LYS A 12 -13.950 -7.648 0.396 1.00 0.00 C ATOM 576 CE LYS A 12 -14.587 -6.280 0.596 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.796 -5.185 -0.036 1.00 0.00 N ATOM 0 H LYS A 12 -9.902 -5.473 1.973 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.902 -7.721 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.236 -6.045 2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.513 -6.668 0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.488 -8.959 1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.437 -8.069 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.464 -7.679 -0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.730 -8.410 0.387 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.593 -6.286 0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.688 -6.082 1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.438 -4.427 -0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.117 -4.805 0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.281 -5.559 -0.859 1.00 0.00 H new ATOM 591 N TRP A 13 -9.514 -8.299 0.438 1.00 0.00 N ATOM 592 CA TRP A 13 -8.916 -9.310 -0.405 1.00 0.00 C ATOM 593 C TRP A 13 -7.395 -9.194 -0.415 1.00 0.00 C ATOM 594 O TRP A 13 -6.685 -10.121 -0.028 1.00 0.00 O ATOM 595 CB TRP A 13 -9.460 -9.152 -1.827 1.00 0.00 C ATOM 596 CG TRP A 13 -10.945 -9.337 -1.945 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.697 -10.352 -1.426 1.00 0.00 C ATOM 598 CD2 TRP A 13 -11.860 -8.480 -2.638 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.017 -10.186 -1.767 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.144 -9.044 -2.511 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.718 -7.291 -3.355 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.274 -8.459 -3.076 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.839 -6.711 -3.916 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.103 -7.296 -3.775 1.00 0.00 C ATOM 0 H TRP A 13 -9.538 -7.368 0.022 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.171 -10.293 -0.010 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.199 -8.160 -2.195 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.963 -9.873 -2.476 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.310 -11.167 -0.833 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -13.779 -10.812 -1.508 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.747 -6.832 -3.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.250 -8.907 -2.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.739 -5.791 -4.473 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -14.960 -6.819 -4.227 1.00 0.00 H new ATOM 615 N GLY A 14 -6.908 -8.052 -0.872 1.00 0.00 N ATOM 616 CA GLY A 14 -5.484 -7.813 -0.950 1.00 0.00 C ATOM 617 C GLY A 14 -5.131 -7.061 -2.213 1.00 0.00 C ATOM 618 O GLY A 14 -5.983 -6.891 -3.084 1.00 0.00 O ATOM 0 H GLY A 14 -7.485 -7.275 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.159 -7.243 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.950 -8.763 -0.926 1.00 0.00 H new ATOM 622 N CYS A 15 -3.895 -6.600 -2.315 1.00 0.00 N ATOM 623 CA CYS A 15 -3.457 -5.850 -3.486 1.00 0.00 C ATOM 624 C CYS A 15 -1.996 -6.157 -3.804 1.00 0.00 C ATOM 625 O CYS A 15 -1.211 -6.503 -2.907 1.00 0.00 O ATOM 626 CB CYS A 15 -3.659 -4.344 -3.262 1.00 0.00 C ATOM 627 SG CYS A 15 -5.407 -3.841 -3.074 1.00 0.00 S ATOM 0 H CYS A 15 -3.176 -6.731 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.062 -6.155 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.108 -4.044 -2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.225 -3.802 -4.102 1.00 0.00 H new ATOM 632 N SER A 16 -1.639 -6.051 -5.081 1.00 0.00 N ATOM 633 CA SER A 16 -0.284 -6.322 -5.531 1.00 0.00 C ATOM 634 C SER A 16 0.519 -5.033 -5.620 1.00 0.00 C ATOM 635 O SER A 16 -0.032 -3.935 -5.513 1.00 0.00 O ATOM 636 CB SER A 16 -0.300 -7.047 -6.883 1.00 0.00 C ATOM 637 OG SER A 16 1.011 -7.390 -7.309 1.00 0.00 O ATOM 0 H SER A 16 -2.279 -5.776 -5.826 1.00 0.00 H new ATOM 0 HA SER A 16 0.197 -6.973 -4.801 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.906 -7.950 -6.805 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.772 -6.411 -7.632 1.00 0.00 H new ATOM 0 HG SER A 16 0.964 -7.852 -8.172 1.00 0.00 H new ATOM 643 N LYS A 17 1.822 -5.182 -5.808 1.00 0.00 N ATOM 644 CA LYS A 17 2.729 -4.049 -5.906 1.00 0.00 C ATOM 645 C LYS A 17 2.301 -3.101 -7.003 1.00 0.00 C ATOM 646 O LYS A 17 2.431 -1.895 -6.868 1.00 0.00 O ATOM 647 CB LYS A 17 4.149 -4.520 -6.210 1.00 0.00 C ATOM 648 CG LYS A 17 5.184 -3.408 -6.131 1.00 0.00 C ATOM 649 CD LYS A 17 6.440 -3.744 -6.918 1.00 0.00 C ATOM 650 CE LYS A 17 7.529 -2.700 -6.706 1.00 0.00 C ATOM 651 NZ LYS A 17 7.066 -1.322 -7.043 1.00 0.00 N ATOM 0 H LYS A 17 2.279 -6.090 -5.897 1.00 0.00 H new ATOM 0 HA LYS A 17 2.703 -3.534 -4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.420 -5.309 -5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.173 -4.958 -7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.753 -2.483 -6.514 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.446 -3.230 -5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.810 -4.723 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.199 -3.809 -7.979 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.857 -2.727 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.394 -2.951 -7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.535 -0.636 -6.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.304 -1.108 -8.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.036 -1.261 -6.914 1.00 0.00 H new ATOM 665 N SER A 18 1.806 -3.657 -8.084 1.00 0.00 N ATOM 666 CA SER A 18 1.367 -2.856 -9.216 1.00 0.00 C ATOM 667 C SER A 18 0.266 -1.877 -8.801 1.00 0.00 C ATOM 668 O SER A 18 0.372 -0.663 -9.025 1.00 0.00 O ATOM 669 CB SER A 18 0.885 -3.785 -10.329 1.00 0.00 C ATOM 670 OG SER A 18 0.630 -5.085 -9.815 1.00 0.00 O ATOM 0 H SER A 18 1.695 -4.663 -8.209 1.00 0.00 H new ATOM 0 HA SER A 18 2.205 -2.263 -9.583 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.021 -3.382 -10.781 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.637 -3.840 -11.117 1.00 0.00 H new ATOM 0 HG SER A 18 -0.016 -5.025 -9.080 1.00 0.00 H new ATOM 676 N GLU A 19 -0.771 -2.416 -8.179 1.00 0.00 N ATOM 677 CA GLU A 19 -1.901 -1.630 -7.714 1.00 0.00 C ATOM 678 C GLU A 19 -1.459 -0.590 -6.699 1.00 0.00 C ATOM 679 O GLU A 19 -1.872 0.565 -6.759 1.00 0.00 O ATOM 680 CB GLU A 19 -2.956 -2.537 -7.065 1.00 0.00 C ATOM 681 CG GLU A 19 -3.539 -3.599 -7.985 1.00 0.00 C ATOM 682 CD GLU A 19 -2.722 -4.871 -7.987 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.620 -4.879 -8.571 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.159 -5.856 -7.361 1.00 0.00 O ATOM 0 H GLU A 19 -0.852 -3.414 -7.982 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.330 -1.127 -8.581 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.509 -3.030 -6.202 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.769 -1.915 -6.691 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.559 -3.826 -7.673 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.596 -3.205 -9.000 1.00 0.00 H new ATOM 691 N ILE A 20 -0.641 -1.019 -5.754 1.00 0.00 N ATOM 692 CA ILE A 20 -0.168 -0.146 -4.693 1.00 0.00 C ATOM 693 C ILE A 20 0.799 0.929 -5.191 1.00 0.00 C ATOM 694 O ILE A 20 0.686 2.093 -4.810 1.00 0.00 O ATOM 695 CB ILE A 20 0.505 -0.970 -3.584 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.421 -2.100 -3.130 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.850 -0.081 -2.408 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.182 -2.989 -2.066 1.00 0.00 C ATOM 0 H ILE A 20 -0.288 -1.974 -5.700 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.046 0.366 -4.299 1.00 0.00 H new ATOM 0 HB ILE A 20 1.423 -1.403 -3.980 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.347 -1.668 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.686 -2.710 -3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.326 -0.677 -1.629 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.533 0.704 -2.733 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.060 0.371 -2.014 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.532 -3.767 -1.794 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.092 -3.450 -2.450 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.421 -2.392 -1.186 1.00 0.00 H new ATOM 710 N SER A 21 1.748 0.544 -6.031 1.00 0.00 N ATOM 711 CA SER A 21 2.726 1.490 -6.554 1.00 0.00 C ATOM 712 C SER A 21 2.057 2.584 -7.380 1.00 0.00 C ATOM 713 O SER A 21 2.553 3.707 -7.449 1.00 0.00 O ATOM 714 CB SER A 21 3.791 0.775 -7.389 1.00 0.00 C ATOM 715 OG SER A 21 4.552 -0.114 -6.586 1.00 0.00 O ATOM 0 H SER A 21 1.863 -0.413 -6.365 1.00 0.00 H new ATOM 0 HA SER A 21 3.212 1.959 -5.698 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.314 0.222 -8.198 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.451 1.510 -7.851 1.00 0.00 H new ATOM 0 HG SER A 21 5.292 0.375 -6.168 1.00 0.00 H new ATOM 721 N SER A 22 0.924 2.249 -7.996 1.00 0.00 N ATOM 722 CA SER A 22 0.184 3.207 -8.817 1.00 0.00 C ATOM 723 C SER A 22 -0.377 4.368 -7.987 1.00 0.00 C ATOM 724 O SER A 22 -0.966 5.301 -8.531 1.00 0.00 O ATOM 725 CB SER A 22 -0.951 2.499 -9.558 1.00 0.00 C ATOM 726 OG SER A 22 -0.449 1.468 -10.395 1.00 0.00 O ATOM 0 H SER A 22 0.499 1.323 -7.942 1.00 0.00 H new ATOM 0 HA SER A 22 0.886 3.628 -9.537 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.653 2.078 -8.838 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.505 3.222 -10.158 1.00 0.00 H new ATOM 0 HG SER A 22 0.026 0.806 -9.850 1.00 0.00 H new ATOM 732 N LEU A 23 -0.196 4.302 -6.676 1.00 0.00 N ATOM 733 CA LEU A 23 -0.681 5.348 -5.782 1.00 0.00 C ATOM 734 C LEU A 23 0.314 6.503 -5.671 1.00 0.00 C ATOM 735 O LEU A 23 -0.056 7.603 -5.260 1.00 0.00 O ATOM 736 CB LEU A 23 -0.979 4.776 -4.394 1.00 0.00 C ATOM 737 CG LEU A 23 -2.394 4.224 -4.202 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.701 3.138 -5.218 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.566 3.687 -2.795 1.00 0.00 C ATOM 0 H LEU A 23 0.284 3.535 -6.205 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.603 5.740 -6.211 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.265 3.979 -4.187 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.808 5.557 -3.653 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.097 5.043 -4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.712 2.765 -5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.621 3.548 -6.225 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.990 2.320 -5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.577 3.298 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.847 2.887 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.398 4.489 -2.076 1.00 0.00 H new ATOM 751 N CYS A 24 1.569 6.250 -6.026 1.00 0.00 N ATOM 752 CA CYS A 24 2.599 7.284 -5.959 1.00 0.00 C ATOM 753 C CYS A 24 2.666 8.069 -7.262 1.00 0.00 C ATOM 754 O CYS A 24 3.019 9.268 -7.216 1.00 0.00 O ATOM 755 CB CYS A 24 3.959 6.667 -5.657 1.00 0.00 C ATOM 756 SG CYS A 24 4.060 5.859 -4.027 1.00 0.00 S ATOM 757 OXT CYS A 24 2.381 7.475 -8.323 1.00 0.00 O ATOM 0 H CYS A 24 1.898 5.344 -6.361 1.00 0.00 H new ATOM 0 HA CYS A 24 2.334 7.968 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.194 5.935 -6.429 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.720 7.445 -5.713 1.00 0.00 H new