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+ 145:sc= 1.19 (180deg=-0.677) USER MOD Set 1.2: A 21 SER OG : rot -75:sc= -1.85! USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 LYS NZ :NH3+ 142:sc= -0.512 (180deg=-1.71!) USER MOD Single : A 1 ASP N :NH3+ -135:sc= 0.122 (180deg=-2.01!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 78:sc= 0.182 USER MOD Single : A 18 SER OG : rot 106:sc= 1.32 USER MOD Single : A 22 SER OG : rot 64:sc= 1.27 USER MOD Single : B 21 THR OG1 : rot -4:sc= 0.453 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.637 -7.878 -2.772 1.00 0.00 N ATOM 83 CA GLY B 6 0.646 -8.859 -3.168 1.00 0.00 C ATOM 84 C GLY B 6 0.054 -9.588 -1.982 1.00 0.00 C ATOM 85 O GLY B 6 0.115 -10.816 -1.913 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.151 -8.364 -3.722 1.00 0.00 H new ATOM 0 HA3 GLY B 6 1.103 -9.581 -3.844 1.00 0.00 H new ATOM 89 N VAL B 7 -0.517 -8.833 -1.048 1.00 0.00 N ATOM 90 CA VAL B 7 -1.133 -9.402 0.151 1.00 0.00 C ATOM 91 C VAL B 7 -2.264 -8.500 0.627 1.00 0.00 C ATOM 92 O VAL B 7 -2.650 -7.572 -0.076 1.00 0.00 O ATOM 93 CB VAL B 7 -0.125 -9.579 1.318 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.859 -10.706 1.041 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.617 -8.280 1.593 1.00 0.00 C ATOM 0 H VAL B 7 -0.567 -7.815 -1.098 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.506 -10.388 -0.127 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.697 -9.847 2.206 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.549 -10.801 1.879 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.314 -11.641 0.912 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.420 -10.485 0.133 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.318 -8.428 2.415 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.164 -7.977 0.700 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.098 -7.502 1.862 1.00 0.00 H new ATOM 105 N ARG B 8 -2.774 -8.759 1.823 1.00 0.00 N ATOM 106 CA ARG B 8 -3.838 -7.948 2.387 1.00 0.00 C ATOM 107 C ARG B 8 -3.233 -6.801 3.179 1.00 0.00 C ATOM 108 O ARG B 8 -2.377 -7.007 4.038 1.00 0.00 O ATOM 109 CB ARG B 8 -4.744 -8.781 3.289 1.00 0.00 C ATOM 110 CG ARG B 8 -5.315 -10.013 2.610 1.00 0.00 C ATOM 111 CD ARG B 8 -6.211 -10.812 3.543 1.00 0.00 C ATOM 112 NE ARG B 8 -7.343 -10.026 4.034 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.306 -10.508 4.818 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.297 -11.787 5.181 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.281 -9.708 5.233 1.00 0.00 N ATOM 0 H ARG B 8 -2.466 -9.526 2.420 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.444 -7.554 1.571 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.180 -9.090 4.169 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.566 -8.157 3.640 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.884 -9.712 1.730 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.499 -10.646 2.260 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.583 -11.693 3.020 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.624 -11.168 4.390 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.398 -9.046 3.758 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.551 -12.403 4.859 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.036 -12.152 5.781 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.291 -8.728 4.951 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.020 -10.074 5.833 1.00 0.00 H new ATOM 129 N LEU B 9 -3.680 -5.607 2.876 1.00 0.00 N ATOM 130 CA LEU B 9 -3.196 -4.400 3.541 1.00 0.00 C ATOM 131 C LEU B 9 -4.348 -3.651 4.200 1.00 0.00 C ATOM 132 O LEU B 9 -5.243 -3.148 3.525 1.00 0.00 O ATOM 133 CB LEU B 9 -2.485 -3.481 2.533 1.00 0.00 C ATOM 134 CG LEU B 9 -1.087 -3.928 2.078 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.272 -4.453 3.251 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.174 -4.969 0.973 1.00 0.00 C ATOM 0 H LEU B 9 -4.389 -5.434 2.163 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.485 -4.698 4.312 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.118 -3.385 1.651 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.401 -2.488 2.975 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.576 -3.053 1.675 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.713 -4.762 2.900 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.161 -3.667 3.998 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.783 -5.307 3.696 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.169 -5.265 0.672 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.716 -5.842 1.337 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.699 -4.547 0.116 1.00 0.00 H new ATOM 148 N CYS B 10 -4.330 -3.588 5.524 1.00 0.00 N ATOM 149 CA CYS B 10 -5.386 -2.909 6.264 1.00 0.00 C ATOM 150 C CYS B 10 -4.904 -1.601 6.878 1.00 0.00 C ATOM 151 O CYS B 10 -3.999 -1.597 7.712 1.00 0.00 O ATOM 152 CB CYS B 10 -5.924 -3.816 7.371 1.00 0.00 C ATOM 153 SG CYS B 10 -6.702 -5.350 6.770 1.00 0.00 S ATOM 0 H CYS B 10 -3.599 -3.997 6.106 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.178 -2.679 5.552 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.105 -4.076 8.042 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.653 -3.259 7.959 1.00 0.00 H new ATOM 158 N GLY B 11 -5.545 -0.506 6.478 1.00 0.00 N ATOM 159 CA GLY B 11 -5.230 0.818 7.002 1.00 0.00 C ATOM 160 C GLY B 11 -3.749 1.152 7.032 1.00 0.00 C ATOM 161 O GLY B 11 -3.160 1.509 6.015 1.00 0.00 O ATOM 0 H GLY B 11 -6.293 -0.512 5.785 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.745 1.565 6.398 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.627 0.897 8.014 1.00 0.00 H new ATOM 165 N ARG B 12 -3.162 1.047 8.217 1.00 0.00 N ATOM 166 CA ARG B 12 -1.749 1.344 8.433 1.00 0.00 C ATOM 167 C ARG B 12 -0.856 0.478 7.540 1.00 0.00 C ATOM 168 O ARG B 12 0.189 0.935 7.068 1.00 0.00 O ATOM 169 CB ARG B 12 -1.414 1.135 9.917 1.00 0.00 C ATOM 170 CG ARG B 12 -0.108 1.772 10.388 1.00 0.00 C ATOM 171 CD ARG B 12 1.107 0.908 10.075 1.00 0.00 C ATOM 172 NE ARG B 12 0.904 -0.490 10.459 1.00 0.00 N ATOM 173 CZ ARG B 12 0.773 -0.933 11.710 1.00 0.00 C ATOM 174 NH1 ARG B 12 0.953 -0.115 12.743 1.00 0.00 N ATOM 175 NH2 ARG B 12 0.476 -2.209 11.918 1.00 0.00 N ATOM 0 H ARG B 12 -3.654 0.752 9.061 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.558 2.383 8.163 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -2.231 1.536 10.517 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.369 0.064 10.115 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.010 2.746 9.912 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.159 1.946 11.463 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.324 0.962 9.008 1.00 0.00 H new ATOM 0 HD3 ARG B 12 1.977 1.304 10.598 1.00 0.00 H new ATOM 0 HE ARG B 12 0.859 -1.181 9.710 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.194 0.863 12.583 1.00 0.00 H new ATOM 0 HH12 ARG B 12 0.850 -0.466 13.695 1.00 0.00 H new ATOM 0 HH21 ARG B 12 0.351 -2.839 11.126 1.00 0.00 H new ATOM 0 HH22 ARG B 12 0.373 -2.560 12.870 1.00 0.00 H new ATOM 189 N GLU B 13 -1.284 -0.758 7.288 1.00 0.00 N ATOM 190 CA GLU B 13 -0.529 -1.668 6.440 1.00 0.00 C ATOM 191 C GLU B 13 -0.586 -1.178 5.010 1.00 0.00 C ATOM 192 O GLU B 13 0.389 -1.252 4.271 1.00 0.00 O ATOM 193 CB GLU B 13 -1.090 -3.089 6.548 1.00 0.00 C ATOM 194 CG GLU B 13 -0.326 -3.992 7.512 1.00 0.00 C ATOM 195 CD GLU B 13 0.049 -3.304 8.810 1.00 0.00 C ATOM 196 OE1 GLU B 13 0.928 -2.420 8.783 1.00 0.00 O ATOM 197 OE2 GLU B 13 -0.537 -3.629 9.861 1.00 0.00 O ATOM 0 H GLU B 13 -2.150 -1.149 7.660 1.00 0.00 H new ATOM 0 HA GLU B 13 0.510 -1.692 6.769 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.131 -3.033 6.868 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.084 -3.546 5.558 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.934 -4.869 7.736 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.581 -4.349 7.023 1.00 0.00 H new ATOM 204 N PHE B 14 -1.740 -0.645 4.654 1.00 0.00 N ATOM 205 CA PHE B 14 -1.975 -0.095 3.334 1.00 0.00 C ATOM 206 C PHE B 14 -1.033 1.068 3.076 1.00 0.00 C ATOM 207 O PHE B 14 -0.329 1.100 2.071 1.00 0.00 O ATOM 208 CB PHE B 14 -3.421 0.379 3.252 1.00 0.00 C ATOM 209 CG PHE B 14 -3.763 1.088 1.970 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.585 0.469 0.742 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.257 2.382 1.999 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.895 1.131 -0.430 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.567 3.046 0.830 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.387 2.421 -0.386 1.00 0.00 C ATOM 0 H PHE B 14 -2.545 -0.582 5.277 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.792 -0.860 2.580 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.081 -0.481 3.366 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.621 1.048 4.089 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.201 -0.539 0.702 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.401 2.877 2.948 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.753 0.640 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.951 4.055 0.867 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.630 2.939 -1.302 1.00 0.00 H new ATOM 224 N ILE B 15 -1.035 2.017 3.997 1.00 0.00 N ATOM 225 CA ILE B 15 -0.191 3.199 3.887 1.00 0.00 C ATOM 226 C ILE B 15 1.284 2.821 3.794 1.00 0.00 C ATOM 227 O ILE B 15 2.002 3.317 2.924 1.00 0.00 O ATOM 228 CB ILE B 15 -0.404 4.153 5.083 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.883 4.528 5.205 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.454 5.404 4.929 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.206 5.362 6.427 1.00 0.00 C ATOM 0 H ILE B 15 -1.615 1.993 4.835 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.481 3.712 2.970 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.099 3.640 5.995 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.183 5.077 4.313 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.478 3.615 5.233 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.291 6.064 5.781 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.506 5.121 4.886 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.180 5.922 4.010 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.272 5.587 6.443 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.939 4.808 7.327 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.639 6.293 6.393 1.00 0.00 H new ATOM 243 N ARG B 16 1.737 1.936 4.676 1.00 0.00 N ATOM 244 CA ARG B 16 3.129 1.518 4.648 1.00 0.00 C ATOM 245 C ARG B 16 3.421 0.765 3.360 1.00 0.00 C ATOM 246 O ARG B 16 4.510 0.877 2.801 1.00 0.00 O ATOM 247 CB ARG B 16 3.489 0.670 5.865 1.00 0.00 C ATOM 248 CG ARG B 16 4.957 0.811 6.253 1.00 0.00 C ATOM 249 CD ARG B 16 5.345 2.281 6.384 1.00 0.00 C ATOM 250 NE ARG B 16 6.782 2.501 6.207 1.00 0.00 N ATOM 251 CZ ARG B 16 7.328 3.695 5.939 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.570 4.785 5.888 1.00 0.00 N ATOM 253 NH2 ARG B 16 8.633 3.802 5.724 1.00 0.00 N ATOM 0 H ARG B 16 1.171 1.503 5.405 1.00 0.00 H new ATOM 0 HA ARG B 16 3.750 2.413 4.684 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.863 0.963 6.708 1.00 0.00 H new ATOM 0 HB3 ARG B 16 3.270 -0.377 5.654 1.00 0.00 H new ATOM 0 HG2 ARG B 16 5.139 0.297 7.197 1.00 0.00 H new ATOM 0 HG3 ARG B 16 5.584 0.330 5.502 1.00 0.00 H new ATOM 0 HD2 ARG B 16 4.798 2.865 5.644 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.043 2.647 7.365 1.00 0.00 H new ATOM 0 HE ARG B 16 7.404 1.697 6.293 1.00 0.00 H new ATOM 0 HH11 ARG B 16 5.566 4.716 6.053 1.00 0.00 H new ATOM 0 HH12 ARG B 16 6.992 5.691 5.683 1.00 0.00 H new ATOM 0 HH21 ARG B 16 9.226 2.973 5.762 1.00 0.00 H new ATOM 0 HH22 ARG B 16 9.043 4.713 5.520 1.00 0.00 H new ATOM 267 N ALA B 17 2.429 0.023 2.883 1.00 0.00 N ATOM 268 CA ALA B 17 2.560 -0.721 1.636 1.00 0.00 C ATOM 269 C ALA B 17 2.776 0.241 0.484 1.00 0.00 C ATOM 270 O ALA B 17 3.587 -0.014 -0.402 1.00 0.00 O ATOM 271 CB ALA B 17 1.337 -1.585 1.379 1.00 0.00 C ATOM 0 H ALA B 17 1.524 -0.080 3.341 1.00 0.00 H new ATOM 0 HA ALA B 17 3.423 -1.382 1.720 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.465 -2.127 0.442 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.216 -2.296 2.196 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.452 -0.952 1.314 1.00 0.00 H new ATOM 277 N VAL B 18 2.069 1.369 0.524 1.00 0.00 N ATOM 278 CA VAL B 18 2.219 2.393 -0.501 1.00 0.00 C ATOM 279 C VAL B 18 3.656 2.858 -0.489 1.00 0.00 C ATOM 280 O VAL B 18 4.338 2.865 -1.509 1.00 0.00 O ATOM 281 CB VAL B 18 1.312 3.615 -0.252 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.470 4.641 -1.363 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.145 3.199 -0.118 1.00 0.00 C ATOM 0 H VAL B 18 1.391 1.594 1.252 1.00 0.00 H new ATOM 0 HA VAL B 18 1.934 1.957 -1.458 1.00 0.00 H new ATOM 0 HB VAL B 18 1.623 4.072 0.688 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.821 5.494 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.506 4.976 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.196 4.190 -2.317 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.761 4.081 0.057 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.469 2.707 -1.035 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.251 2.510 0.720 1.00 0.00 H new ATOM 293 N ILE B 19 4.114 3.205 0.700 1.00 0.00 N ATOM 294 CA ILE B 19 5.479 3.645 0.898 1.00 0.00 C ATOM 295 C ILE B 19 6.449 2.631 0.317 1.00 0.00 C ATOM 296 O ILE B 19 7.325 2.970 -0.477 1.00 0.00 O ATOM 297 CB ILE B 19 5.796 3.795 2.400 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.773 4.703 3.087 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.207 4.323 2.592 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.641 6.060 2.445 1.00 0.00 C ATOM 0 H ILE B 19 3.552 3.189 1.551 1.00 0.00 H new ATOM 0 HA ILE B 19 5.588 4.607 0.398 1.00 0.00 H new ATOM 0 HB ILE B 19 5.732 2.811 2.865 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.800 4.211 3.079 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.057 4.831 4.131 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.416 4.424 3.657 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.919 3.628 2.146 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.300 5.296 2.111 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.899 6.648 2.985 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.602 6.572 2.476 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.326 5.943 1.408 1.00 0.00 H new ATOM 312 N PHE B 20 6.265 1.390 0.740 1.00 0.00 N ATOM 313 CA PHE B 20 7.099 0.266 0.326 1.00 0.00 C ATOM 314 C PHE B 20 7.080 0.010 -1.178 1.00 0.00 C ATOM 315 O PHE B 20 8.119 -0.274 -1.770 1.00 0.00 O ATOM 316 CB PHE B 20 6.666 -0.990 1.081 1.00 0.00 C ATOM 317 CG PHE B 20 7.471 -1.250 2.325 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.101 -0.212 2.996 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.604 -2.537 2.816 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.844 -0.455 4.135 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.346 -2.787 3.953 1.00 0.00 C ATOM 322 CZ PHE B 20 8.965 -1.745 4.614 1.00 0.00 C ATOM 0 H PHE B 20 5.523 1.129 1.389 1.00 0.00 H new ATOM 0 HA PHE B 20 8.128 0.527 0.573 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.614 -0.897 1.351 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.750 -1.850 0.417 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.010 0.798 2.624 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.121 -3.356 2.303 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.329 0.361 4.650 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.442 -3.796 4.325 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.544 -1.938 5.505 1.00 0.00 H new ATOM 332 N THR B 21 5.912 0.089 -1.793 1.00 0.00 N ATOM 333 CA THR B 21 5.804 -0.158 -3.222 1.00 0.00 C ATOM 334 C THR B 21 6.494 0.938 -4.029 1.00 0.00 C ATOM 335 O THR B 21 7.182 0.659 -5.013 1.00 0.00 O ATOM 336 CB THR B 21 4.340 -0.282 -3.674 1.00 0.00 C ATOM 337 OG1 THR B 21 3.579 0.825 -3.197 1.00 0.00 O ATOM 338 CG2 THR B 21 3.724 -1.581 -3.182 1.00 0.00 C ATOM 0 H THR B 21 5.032 0.320 -1.331 1.00 0.00 H new ATOM 0 HA THR B 21 6.305 -1.108 -3.410 1.00 0.00 H new ATOM 0 HB THR B 21 4.325 -0.285 -4.764 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.145 1.393 -2.634 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.688 -1.642 -3.516 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.285 -2.425 -3.583 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.756 -1.609 -2.093 1.00 0.00 H new ATOM 346 N CYS B 22 6.295 2.180 -3.613 1.00 0.00 N ATOM 347 CA CYS B 22 6.886 3.327 -4.291 1.00 0.00 C ATOM 348 C CYS B 22 8.413 3.309 -4.180 1.00 0.00 C ATOM 349 O CYS B 22 9.112 3.821 -5.052 1.00 0.00 O ATOM 350 CB CYS B 22 6.342 4.632 -3.705 1.00 0.00 C ATOM 351 SG CYS B 22 4.524 4.730 -3.666 1.00 0.00 S ATOM 0 H CYS B 22 5.724 2.421 -2.803 1.00 0.00 H new ATOM 0 HA CYS B 22 6.615 3.265 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.723 4.749 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.728 5.468 -4.288 1.00 0.00 H new ATOM 356 N GLY B 23 8.925 2.722 -3.101 1.00 0.00 N ATOM 357 CA GLY B 23 10.363 2.657 -2.906 1.00 0.00 C ATOM 358 C GLY B 23 10.739 2.168 -1.521 1.00 0.00 C ATOM 359 O GLY B 23 11.833 1.652 -1.307 1.00 0.00 O ATOM 0 H GLY B 23 8.371 2.291 -2.360 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.798 1.993 -3.653 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.794 3.645 -3.068 1.00 0.00 H new ATOM 363 N GLY B 24 9.828 2.350 -0.578 1.00 0.00 N ATOM 364 CA GLY B 24 10.058 1.939 0.792 1.00 0.00 C ATOM 365 C GLY B 24 10.846 2.966 1.566 1.00 0.00 C ATOM 366 O GLY B 24 10.348 3.540 2.529 1.00 0.00 O ATOM 0 H GLY B 24 8.919 2.782 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.101 1.770 1.285 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.593 0.990 0.801 1.00 0.00 H new ATOM 370 N SER B 25 12.069 3.220 1.134 1.00 0.00 N ATOM 371 CA SER B 25 12.914 4.204 1.787 1.00 0.00 C ATOM 372 C SER B 25 12.693 5.583 1.167 1.00 0.00 C ATOM 373 O SER B 25 13.632 6.352 0.955 1.00 0.00 O ATOM 374 CB SER B 25 14.380 3.787 1.673 1.00 0.00 C ATOM 375 OG SER B 25 14.552 2.432 2.058 1.00 0.00 O ATOM 0 H SER B 25 12.499 2.758 0.333 1.00 0.00 H new ATOM 0 HA SER B 25 12.650 4.258 2.843 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.723 3.924 0.647 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.995 4.429 2.303 1.00 0.00 H new ATOM 0 HG SER B 25 15.497 2.186 1.976 1.00 0.00 H new ATOM 381 N ARG B 26 11.436 5.885 0.880 1.00 0.00 N ATOM 382 CA ARG B 26 11.066 7.158 0.287 1.00 0.00 C ATOM 383 C ARG B 26 10.419 8.049 1.327 1.00 0.00 C ATOM 384 O ARG B 26 10.583 9.272 1.319 1.00 0.00 O ATOM 385 CB ARG B 26 10.116 6.937 -0.893 1.00 0.00 C ATOM 386 CG ARG B 26 9.785 8.200 -1.687 1.00 0.00 C ATOM 387 CD ARG B 26 11.033 8.911 -2.201 1.00 0.00 C ATOM 388 NE ARG B 26 11.710 9.668 -1.146 1.00 0.00 N ATOM 389 CZ ARG B 26 12.856 10.327 -1.308 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.462 10.340 -2.493 1.00 0.00 N ATOM 391 NH2 ARG B 26 13.394 10.975 -0.281 1.00 0.00 N ATOM 0 H ARG B 26 10.649 5.258 1.051 1.00 0.00 H new ATOM 0 HA ARG B 26 11.967 7.649 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.560 6.205 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG B 26 9.188 6.505 -0.519 1.00 0.00 H new ATOM 0 HG2 ARG B 26 9.147 7.938 -2.531 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.216 8.883 -1.056 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.722 8.177 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.757 9.586 -3.011 1.00 0.00 H new ATOM 0 HE ARG B 26 11.274 9.692 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG B 26 13.049 9.844 -3.283 1.00 0.00 H new ATOM 0 HH12 ARG B 26 14.339 10.846 -2.612 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.930 10.967 0.627 1.00 0.00 H new ATOM 0 HH22 ARG B 26 14.272 11.481 -0.400 1.00 0.00 H new ATOM 405 N TRP B 27 9.683 7.406 2.203 1.00 0.00 N ATOM 406 CA TRP B 27 8.960 8.065 3.280 1.00 0.00 C ATOM 407 C TRP B 27 8.518 7.023 4.307 1.00 0.00 C ATOM 408 O TRP B 27 9.288 6.066 4.536 1.00 0.00 O ATOM 409 CB TRP B 27 7.742 8.862 2.751 1.00 0.00 C ATOM 410 CG TRP B 27 7.167 8.394 1.428 1.00 0.00 C ATOM 411 CD1 TRP B 27 7.218 7.139 0.887 1.00 0.00 C ATOM 412 CD2 TRP B 27 6.434 9.195 0.490 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.583 7.116 -0.330 1.00 0.00 N ATOM 414 CE2 TRP B 27 6.088 8.363 -0.593 1.00 0.00 C ATOM 415 CE3 TRP B 27 6.039 10.535 0.460 1.00 0.00 C ATOM 416 CZ2 TRP B 27 5.367 8.827 -1.690 1.00 0.00 C ATOM 417 CZ3 TRP B 27 5.322 10.994 -0.630 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.993 10.142 -1.691 1.00 0.00 C ATOM 419 OXT TRP B 27 7.410 7.148 4.868 1.00 0.00 O ATOM 0 H TRP B 27 9.564 6.393 2.192 1.00 0.00 H new ATOM 0 HA TRP B 27 9.630 8.783 3.754 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.953 8.823 3.502 1.00 0.00 H new ATOM 0 HB3 TRP B 27 8.033 9.907 2.649 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.691 6.286 1.352 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.495 6.302 -0.938 1.00 0.00 H new ATOM 0 HE3 TRP B 27 6.289 11.200 1.273 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 5.112 8.172 -2.510 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 5.011 12.028 -0.663 1.00 0.00 H new ATOM 0 HH2 TRP B 27 4.432 10.532 -2.528 1.00 0.00 H new ATOM 431 N ASP A 1 -12.468 7.464 -0.498 1.00 0.00 N ATOM 432 CA ASP A 1 -11.794 8.140 -1.631 1.00 0.00 C ATOM 433 C ASP A 1 -11.072 7.116 -2.484 1.00 0.00 C ATOM 434 O ASP A 1 -11.463 5.954 -2.515 1.00 0.00 O ATOM 435 CB ASP A 1 -10.797 9.137 -1.058 1.00 0.00 C ATOM 436 CG ASP A 1 -9.656 8.449 -0.358 1.00 0.00 C ATOM 437 OD1 ASP A 1 -9.921 7.741 0.629 1.00 0.00 O ATOM 438 OD2 ASP A 1 -8.514 8.568 -0.828 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.433 7.837 -0.395 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.510 6.441 -0.680 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.934 7.639 0.377 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.524 8.655 -2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.406 9.762 -1.861 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.307 9.799 -0.358 1.00 0.00 H new ATOM 445 N VAL A 2 -10.006 7.545 -3.139 1.00 0.00 N ATOM 446 CA VAL A 2 -9.206 6.658 -3.965 1.00 0.00 C ATOM 447 C VAL A 2 -8.399 5.712 -3.077 1.00 0.00 C ATOM 448 O VAL A 2 -8.353 4.506 -3.319 1.00 0.00 O ATOM 449 CB VAL A 2 -8.249 7.447 -4.884 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.531 6.511 -5.843 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.003 8.525 -5.647 1.00 0.00 C ATOM 0 H VAL A 2 -9.673 8.509 -3.114 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.886 6.086 -4.596 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.500 7.933 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.862 7.088 -6.481 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.953 5.782 -5.275 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.263 5.991 -6.461 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.310 9.069 -6.289 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.778 8.063 -6.259 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.463 9.217 -4.941 1.00 0.00 H new ATOM 461 N LEU A 3 -7.787 6.267 -2.032 1.00 0.00 N ATOM 462 CA LEU A 3 -7.002 5.470 -1.102 1.00 0.00 C ATOM 463 C LEU A 3 -7.903 4.563 -0.288 1.00 0.00 C ATOM 464 O LEU A 3 -7.700 3.357 -0.268 1.00 0.00 O ATOM 465 CB LEU A 3 -6.170 6.353 -0.169 1.00 0.00 C ATOM 466 CG LEU A 3 -5.075 7.179 -0.845 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.299 7.964 0.197 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.139 6.282 -1.639 1.00 0.00 C ATOM 0 H LEU A 3 -7.822 7.262 -1.812 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.317 4.860 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.842 7.033 0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.707 5.718 0.586 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.544 7.879 -1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.521 8.549 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.977 8.633 0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.841 7.274 0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.367 6.889 -2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.672 5.559 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.705 5.753 -2.406 1.00 0.00 H new ATOM 480 N ALA A 4 -8.915 5.136 0.364 1.00 0.00 N ATOM 481 CA ALA A 4 -9.851 4.340 1.154 1.00 0.00 C ATOM 482 C ALA A 4 -10.512 3.309 0.255 1.00 0.00 C ATOM 483 O ALA A 4 -10.781 2.183 0.675 1.00 0.00 O ATOM 484 CB ALA A 4 -10.898 5.213 1.826 1.00 0.00 C ATOM 0 H ALA A 4 -9.106 6.138 0.361 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.297 3.835 1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.577 4.587 2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.407 5.925 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.462 5.754 1.067 1.00 0.00 H new ATOM 490 N GLY A 5 -10.741 3.702 -0.995 1.00 0.00 N ATOM 491 CA GLY A 5 -11.334 2.801 -1.961 1.00 0.00 C ATOM 492 C GLY A 5 -10.470 1.572 -2.176 1.00 0.00 C ATOM 493 O GLY A 5 -10.959 0.443 -2.106 1.00 0.00 O ATOM 0 H GLY A 5 -10.525 4.632 -1.354 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.323 2.497 -1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.472 3.321 -2.909 1.00 0.00 H new ATOM 497 N LEU A 6 -9.175 1.786 -2.407 1.00 0.00 N ATOM 498 CA LEU A 6 -8.254 0.673 -2.598 1.00 0.00 C ATOM 499 C LEU A 6 -8.027 -0.035 -1.269 1.00 0.00 C ATOM 500 O LEU A 6 -7.934 -1.256 -1.214 1.00 0.00 O ATOM 501 CB LEU A 6 -6.918 1.147 -3.181 1.00 0.00 C ATOM 502 CG LEU A 6 -5.931 0.023 -3.521 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.507 -0.894 -4.590 1.00 0.00 C ATOM 504 CD2 LEU A 6 -4.600 0.596 -3.976 1.00 0.00 C ATOM 0 H LEU A 6 -8.746 2.710 -2.465 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.698 -0.022 -3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.116 1.724 -4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.446 1.823 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.763 -0.564 -2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.791 -1.684 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.434 -1.338 -4.228 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.709 -0.318 -5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.915 -0.218 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.753 1.210 -4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.176 1.208 -3.180 1.00 0.00 H new ATOM 516 N SER A 7 -7.957 0.754 -0.202 1.00 0.00 N ATOM 517 CA SER A 7 -7.755 0.247 1.149 1.00 0.00 C ATOM 518 C SER A 7 -8.821 -0.796 1.489 1.00 0.00 C ATOM 519 O SER A 7 -8.519 -1.845 2.067 1.00 0.00 O ATOM 520 CB SER A 7 -7.797 1.413 2.148 1.00 0.00 C ATOM 521 OG SER A 7 -7.496 0.987 3.470 1.00 0.00 O ATOM 0 H SER A 7 -8.039 1.769 -0.251 1.00 0.00 H new ATOM 0 HA SER A 7 -6.779 -0.234 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.085 2.179 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.786 1.871 2.130 1.00 0.00 H new ATOM 0 HG SER A 7 -7.531 1.755 4.077 1.00 0.00 H new ATOM 527 N SER A 8 -10.064 -0.510 1.107 1.00 0.00 N ATOM 528 CA SER A 8 -11.169 -1.424 1.348 1.00 0.00 C ATOM 529 C SER A 8 -10.898 -2.762 0.673 1.00 0.00 C ATOM 530 O SER A 8 -11.140 -3.820 1.250 1.00 0.00 O ATOM 531 CB SER A 8 -12.484 -0.831 0.827 1.00 0.00 C ATOM 532 OG SER A 8 -13.581 -1.702 1.076 1.00 0.00 O ATOM 0 H SER A 8 -10.328 0.351 0.628 1.00 0.00 H new ATOM 0 HA SER A 8 -11.260 -1.579 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.666 0.131 1.306 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.402 -0.644 -0.244 1.00 0.00 H new ATOM 0 HG SER A 8 -14.405 -1.296 0.734 1.00 0.00 H new ATOM 538 N SER A 9 -10.385 -2.710 -0.547 1.00 0.00 N ATOM 539 CA SER A 9 -10.068 -3.912 -1.299 1.00 0.00 C ATOM 540 C SER A 9 -8.812 -4.578 -0.748 1.00 0.00 C ATOM 541 O SER A 9 -8.762 -5.794 -0.628 1.00 0.00 O ATOM 542 CB SER A 9 -9.897 -3.569 -2.777 1.00 0.00 C ATOM 543 OG SER A 9 -11.051 -2.903 -3.266 1.00 0.00 O ATOM 0 H SER A 9 -10.179 -1.841 -1.039 1.00 0.00 H new ATOM 0 HA SER A 9 -10.892 -4.618 -1.197 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.020 -2.936 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.724 -4.479 -3.351 1.00 0.00 H new ATOM 0 HG SER A 9 -10.927 -2.687 -4.214 1.00 0.00 H new ATOM 549 N CYS A 10 -7.811 -3.771 -0.411 1.00 0.00 N ATOM 550 CA CYS A 10 -6.553 -4.278 0.133 1.00 0.00 C ATOM 551 C CYS A 10 -6.771 -5.042 1.435 1.00 0.00 C ATOM 552 O CYS A 10 -6.209 -6.114 1.636 1.00 0.00 O ATOM 553 CB CYS A 10 -5.571 -3.131 0.380 1.00 0.00 C ATOM 554 SG CYS A 10 -4.830 -2.428 -1.126 1.00 0.00 S ATOM 0 H CYS A 10 -7.846 -2.756 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.137 -4.963 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.088 -2.337 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.772 -3.488 1.029 1.00 0.00 H new ATOM 559 N CYS A 11 -7.568 -4.482 2.327 1.00 0.00 N ATOM 560 CA CYS A 11 -7.825 -5.121 3.606 1.00 0.00 C ATOM 561 C CYS A 11 -8.770 -6.304 3.441 1.00 0.00 C ATOM 562 O CYS A 11 -8.608 -7.339 4.087 1.00 0.00 O ATOM 563 CB CYS A 11 -8.405 -4.112 4.599 1.00 0.00 C ATOM 564 SG CYS A 11 -8.585 -4.762 6.291 1.00 0.00 S ATOM 0 H CYS A 11 -8.046 -3.591 2.191 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.878 -5.493 3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.762 -3.232 4.625 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.381 -3.784 4.241 1.00 0.00 H new ATOM 569 N LYS A 12 -9.761 -6.139 2.578 1.00 0.00 N ATOM 570 CA LYS A 12 -10.750 -7.178 2.325 1.00 0.00 C ATOM 571 C LYS A 12 -10.146 -8.369 1.600 1.00 0.00 C ATOM 572 O LYS A 12 -10.188 -9.497 2.086 1.00 0.00 O ATOM 573 CB LYS A 12 -11.869 -6.612 1.462 1.00 0.00 C ATOM 574 CG LYS A 12 -13.069 -7.524 1.316 1.00 0.00 C ATOM 575 CD LYS A 12 -14.017 -7.047 0.224 1.00 0.00 C ATOM 576 CE LYS A 12 -14.593 -5.667 0.503 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.661 -4.559 0.137 1.00 0.00 N ATOM 0 H LYS A 12 -9.903 -5.287 2.036 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.129 -7.512 3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.198 -5.665 1.890 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.472 -6.393 0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.731 -8.535 1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.604 -7.574 2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.487 -7.028 -0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.833 -7.762 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.524 -5.549 -0.052 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.841 -5.590 1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.203 -3.770 -0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.159 -4.233 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.972 -4.902 -0.562 1.00 0.00 H new ATOM 591 N TRP A 13 -9.620 -8.102 0.420 1.00 0.00 N ATOM 592 CA TRP A 13 -9.038 -9.134 -0.413 1.00 0.00 C ATOM 593 C TRP A 13 -7.514 -9.041 -0.425 1.00 0.00 C ATOM 594 O TRP A 13 -6.814 -10.008 -0.132 1.00 0.00 O ATOM 595 CB TRP A 13 -9.569 -8.988 -1.842 1.00 0.00 C ATOM 596 CG TRP A 13 -11.068 -9.056 -1.961 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.902 -9.993 -1.422 1.00 0.00 C ATOM 598 CD2 TRP A 13 -11.908 -8.146 -2.681 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.203 -9.732 -1.779 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.233 -8.602 -2.550 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.668 -6.991 -3.427 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.310 -7.945 -3.138 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.738 -6.336 -4.008 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.044 -6.816 -3.861 1.00 0.00 C ATOM 0 H TRP A 13 -9.585 -7.167 0.014 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.317 -10.105 -0.004 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.228 -8.035 -2.247 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.132 -9.772 -2.460 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.585 -10.820 -0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.014 -10.290 -1.513 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.663 -6.615 -3.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.319 -8.314 -3.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.563 -5.440 -4.584 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -14.859 -6.283 -4.329 1.00 0.00 H new ATOM 615 N GLY A 14 -7.018 -7.865 -0.776 1.00 0.00 N ATOM 616 CA GLY A 14 -5.595 -7.627 -0.846 1.00 0.00 C ATOM 617 C GLY A 14 -5.243 -6.781 -2.050 1.00 0.00 C ATOM 618 O GLY A 14 -6.135 -6.284 -2.739 1.00 0.00 O ATOM 0 H GLY A 14 -7.591 -7.057 -1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.262 -7.127 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.066 -8.579 -0.899 1.00 0.00 H new ATOM 622 N CYS A 15 -3.956 -6.616 -2.307 1.00 0.00 N ATOM 623 CA CYS A 15 -3.495 -5.827 -3.441 1.00 0.00 C ATOM 624 C CYS A 15 -2.019 -6.087 -3.716 1.00 0.00 C ATOM 625 O CYS A 15 -1.243 -6.395 -2.801 1.00 0.00 O ATOM 626 CB CYS A 15 -3.753 -4.331 -3.214 1.00 0.00 C ATOM 627 SG CYS A 15 -3.319 -3.714 -1.557 1.00 0.00 S ATOM 0 H CYS A 15 -3.208 -7.019 -1.744 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.064 -6.135 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.189 -3.765 -3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.809 -4.129 -3.395 1.00 0.00 H new ATOM 632 N SER A 16 -1.647 -5.985 -4.985 1.00 0.00 N ATOM 633 CA SER A 16 -0.281 -6.219 -5.416 1.00 0.00 C ATOM 634 C SER A 16 0.470 -4.904 -5.545 1.00 0.00 C ATOM 635 O SER A 16 -0.125 -3.827 -5.459 1.00 0.00 O ATOM 636 CB SER A 16 -0.280 -6.959 -6.754 1.00 0.00 C ATOM 637 OG SER A 16 -1.229 -8.010 -6.747 1.00 0.00 O ATOM 0 H SER A 16 -2.285 -5.738 -5.741 1.00 0.00 H new ATOM 0 HA SER A 16 0.223 -6.831 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.508 -6.262 -7.560 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.714 -7.361 -6.952 1.00 0.00 H new ATOM 0 HG SER A 16 -2.127 -7.641 -6.883 1.00 0.00 H new ATOM 643 N LYS A 17 1.778 -4.999 -5.756 1.00 0.00 N ATOM 644 CA LYS A 17 2.618 -3.820 -5.905 1.00 0.00 C ATOM 645 C LYS A 17 2.100 -2.938 -7.020 1.00 0.00 C ATOM 646 O LYS A 17 2.165 -1.724 -6.936 1.00 0.00 O ATOM 647 CB LYS A 17 4.057 -4.215 -6.226 1.00 0.00 C ATOM 648 CG LYS A 17 5.030 -3.042 -6.177 1.00 0.00 C ATOM 649 CD LYS A 17 6.277 -3.303 -7.007 1.00 0.00 C ATOM 650 CE LYS A 17 7.306 -2.192 -6.840 1.00 0.00 C ATOM 651 NZ LYS A 17 6.761 -0.850 -7.189 1.00 0.00 N ATOM 0 H LYS A 17 2.279 -5.884 -5.828 1.00 0.00 H new ATOM 0 HA LYS A 17 2.592 -3.277 -4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.383 -4.978 -5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.090 -4.664 -7.218 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.533 -2.143 -6.542 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.316 -2.851 -5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.718 -4.255 -6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.003 -3.391 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.658 -2.180 -5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.170 -2.404 -7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.180 -0.132 -6.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.995 -0.627 -8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.728 -0.853 -7.070 1.00 0.00 H new ATOM 665 N SER A 18 1.596 -3.565 -8.059 1.00 0.00 N ATOM 666 CA SER A 18 1.067 -2.848 -9.207 1.00 0.00 C ATOM 667 C SER A 18 -0.074 -1.912 -8.805 1.00 0.00 C ATOM 668 O SER A 18 -0.056 -0.717 -9.121 1.00 0.00 O ATOM 669 CB SER A 18 0.595 -3.862 -10.245 1.00 0.00 C ATOM 670 OG SER A 18 0.226 -5.078 -9.612 1.00 0.00 O ATOM 0 H SER A 18 1.539 -4.580 -8.136 1.00 0.00 H new ATOM 0 HA SER A 18 1.855 -2.226 -9.632 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.254 -3.459 -10.797 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.388 -4.047 -10.970 1.00 0.00 H new ATOM 0 HG SER A 18 -0.750 -5.162 -9.610 1.00 0.00 H new ATOM 676 N GLU A 19 -1.051 -2.460 -8.098 1.00 0.00 N ATOM 677 CA GLU A 19 -2.206 -1.695 -7.650 1.00 0.00 C ATOM 678 C GLU A 19 -1.801 -0.599 -6.679 1.00 0.00 C ATOM 679 O GLU A 19 -2.285 0.529 -6.766 1.00 0.00 O ATOM 680 CB GLU A 19 -3.239 -2.617 -6.993 1.00 0.00 C ATOM 681 CG GLU A 19 -3.867 -3.613 -7.955 1.00 0.00 C ATOM 682 CD GLU A 19 -3.031 -4.862 -8.117 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.037 -5.698 -7.192 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.335 -4.990 -9.143 1.00 0.00 O ATOM 0 H GLU A 19 -1.066 -3.441 -7.820 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.651 -1.227 -8.528 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.761 -3.163 -6.180 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.026 -2.008 -6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.859 -3.887 -7.594 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.001 -3.140 -8.928 1.00 0.00 H new ATOM 691 N ILE A 20 -0.924 -0.936 -5.752 1.00 0.00 N ATOM 692 CA ILE A 20 -0.474 0.022 -4.753 1.00 0.00 C ATOM 693 C ILE A 20 0.411 1.110 -5.363 1.00 0.00 C ATOM 694 O ILE A 20 0.242 2.292 -5.068 1.00 0.00 O ATOM 695 CB ILE A 20 0.286 -0.687 -3.622 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.525 -1.872 -3.094 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.577 0.290 -2.495 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.207 -2.702 -2.059 1.00 0.00 C ATOM 0 H ILE A 20 -0.508 -1.864 -5.668 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.366 0.499 -4.346 1.00 0.00 H new ATOM 0 HB ILE A 20 1.230 -1.061 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.452 -1.500 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.801 -2.513 -3.931 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.116 -0.223 -1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.185 1.112 -2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.361 0.683 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.432 -3.523 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.121 -3.105 -2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.459 -2.076 -1.203 1.00 0.00 H new ATOM 710 N SER A 21 1.352 0.710 -6.213 1.00 0.00 N ATOM 711 CA SER A 21 2.257 1.657 -6.854 1.00 0.00 C ATOM 712 C SER A 21 1.510 2.613 -7.778 1.00 0.00 C ATOM 713 O SER A 21 1.991 3.708 -8.064 1.00 0.00 O ATOM 714 CB SER A 21 3.358 0.927 -7.629 1.00 0.00 C ATOM 715 OG SER A 21 4.200 0.201 -6.745 1.00 0.00 O ATOM 0 H SER A 21 1.507 -0.264 -6.474 1.00 0.00 H new ATOM 0 HA SER A 21 2.719 2.246 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.910 0.246 -8.353 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.950 1.647 -8.193 1.00 0.00 H new ATOM 0 HG SER A 21 4.795 0.822 -6.276 1.00 0.00 H new ATOM 721 N SER A 22 0.328 2.206 -8.231 1.00 0.00 N ATOM 722 CA SER A 22 -0.476 3.053 -9.105 1.00 0.00 C ATOM 723 C SER A 22 -0.966 4.293 -8.361 1.00 0.00 C ATOM 724 O SER A 22 -1.530 5.208 -8.960 1.00 0.00 O ATOM 725 CB SER A 22 -1.662 2.271 -9.674 1.00 0.00 C ATOM 726 OG SER A 22 -1.221 1.209 -10.503 1.00 0.00 O ATOM 0 H SER A 22 -0.091 1.303 -8.010 1.00 0.00 H new ATOM 0 HA SER A 22 0.155 3.377 -9.933 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.265 1.873 -8.858 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.303 2.941 -10.246 1.00 0.00 H new ATOM 0 HG SER A 22 -0.711 0.566 -9.967 1.00 0.00 H new ATOM 732 N LEU A 23 -0.747 4.311 -7.053 1.00 0.00 N ATOM 733 CA LEU A 23 -1.160 5.431 -6.224 1.00 0.00 C ATOM 734 C LEU A 23 0.039 6.126 -5.583 1.00 0.00 C ATOM 735 O LEU A 23 -0.088 6.758 -4.532 1.00 0.00 O ATOM 736 CB LEU A 23 -2.115 4.944 -5.142 1.00 0.00 C ATOM 737 CG LEU A 23 -3.472 4.450 -5.645 1.00 0.00 C ATOM 738 CD1 LEU A 23 -4.372 4.076 -4.479 1.00 0.00 C ATOM 739 CD2 LEU A 23 -4.137 5.509 -6.514 1.00 0.00 C ATOM 0 H LEU A 23 -0.284 3.559 -6.543 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.665 6.156 -6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.633 4.136 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.282 5.756 -4.434 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.309 3.559 -6.251 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.333 3.727 -4.858 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.902 3.284 -3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.528 4.949 -3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.101 5.140 -6.863 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.286 6.418 -5.931 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.501 5.728 -7.371 1.00 0.00 H new ATOM 751 N CYS A 24 1.188 6.019 -6.230 1.00 0.00 N ATOM 752 CA CYS A 24 2.409 6.657 -5.738 1.00 0.00 C ATOM 753 C CYS A 24 2.440 8.128 -6.139 1.00 0.00 C ATOM 754 O CYS A 24 1.765 8.483 -7.130 1.00 0.00 O ATOM 755 CB CYS A 24 3.653 5.954 -6.283 1.00 0.00 C ATOM 756 SG CYS A 24 3.956 4.306 -5.566 1.00 0.00 S ATOM 757 OXT CYS A 24 3.147 8.913 -5.471 1.00 0.00 O ATOM 0 H CYS A 24 1.306 5.497 -7.098 1.00 0.00 H new ATOM 0 HA CYS A 24 2.410 6.579 -4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.556 5.855 -7.364 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.523 6.584 -6.097 1.00 0.00 H new