USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 326 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 Single : A 8 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-3!) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0289) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0443) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.3) USER MOD Single : A 19 CYS SG : rot -160:sc= -0.0876 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00589 X(o=-0.0059,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.026) USER MOD Single : A 38 GLN : amide:sc=-0.00225 K(o=-0.0023,f=-1) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.164 -2.444 -4.311 1.00 0.00 N ATOM 98 CA LEU A 7 2.916 -2.685 -2.894 1.00 0.00 C ATOM 99 C LEU A 7 3.282 -4.116 -2.512 1.00 0.00 C ATOM 100 O LEU A 7 3.916 -4.353 -1.484 1.00 0.00 O ATOM 101 CB LEU A 7 1.447 -2.416 -2.560 1.00 0.00 C ATOM 102 CG LEU A 7 0.953 -0.990 -2.807 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.564 -0.961 -2.906 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.435 -0.060 -1.704 1.00 0.00 C ATOM 0 HA LEU A 7 3.544 -2.004 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.831 -3.099 -3.145 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.283 -2.659 -1.510 1.00 0.00 H new ATOM 0 HG LEU A 7 1.365 -0.642 -3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.898 0.062 -3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.887 -1.595 -3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.996 -1.329 -1.976 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.074 0.950 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.052 -0.405 -0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.525 -0.058 -1.681 1.00 0.00 H new ATOM 116 N HIS A 8 2.880 -5.067 -3.349 1.00 0.00 N ATOM 117 CA HIS A 8 3.169 -6.475 -3.102 1.00 0.00 C ATOM 118 C HIS A 8 4.661 -6.691 -2.868 1.00 0.00 C ATOM 119 O HIS A 8 5.070 -7.190 -1.819 1.00 0.00 O ATOM 120 CB HIS A 8 2.696 -7.329 -4.279 1.00 0.00 C ATOM 121 CG HIS A 8 3.080 -6.772 -5.615 1.00 0.00 C ATOM 122 ND1 HIS A 8 4.217 -7.158 -6.293 1.00 0.00 N ATOM 123 CD2 HIS A 8 2.469 -5.854 -6.400 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.289 -6.500 -7.436 1.00 0.00 C ATOM 125 NE2 HIS A 8 3.240 -5.702 -7.525 1.00 0.00 N ATOM 0 H HIS A 8 2.353 -4.888 -4.204 1.00 0.00 H new ATOM 0 HA HIS A 8 2.631 -6.778 -2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.111 -8.332 -4.180 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.611 -7.427 -4.233 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.546 -5.337 -6.182 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.073 -6.598 -8.173 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.036 -5.075 -8.303 1.00 0.00 H new ATOM 133 N LYS A 9 5.470 -6.314 -3.852 1.00 0.00 N ATOM 134 CA LYS A 9 6.917 -6.465 -3.754 1.00 0.00 C ATOM 135 C LYS A 9 7.399 -6.183 -2.334 1.00 0.00 C ATOM 136 O LYS A 9 8.052 -7.021 -1.712 1.00 0.00 O ATOM 137 CB LYS A 9 7.616 -5.524 -4.738 1.00 0.00 C ATOM 138 CG LYS A 9 8.947 -6.053 -5.243 1.00 0.00 C ATOM 139 CD LYS A 9 10.089 -5.665 -4.318 1.00 0.00 C ATOM 140 CE LYS A 9 11.436 -6.067 -4.896 1.00 0.00 C ATOM 141 NZ LYS A 9 11.582 -7.547 -4.987 1.00 0.00 N ATOM 0 H LYS A 9 5.148 -5.901 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 9 7.168 -7.496 -4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.958 -5.348 -5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.777 -4.560 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.899 -7.139 -5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.139 -5.663 -6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.071 -4.588 -4.149 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.951 -6.143 -3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.551 -5.629 -5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.234 -5.661 -4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.538 -7.782 -5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.431 -7.969 -4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.879 -7.925 -5.654 1.00 0.00 H new ATOM 155 N LEU A 10 7.071 -5.000 -1.827 1.00 0.00 N ATOM 156 CA LEU A 10 7.469 -4.608 -0.480 1.00 0.00 C ATOM 157 C LEU A 10 7.071 -5.673 0.537 1.00 0.00 C ATOM 158 O LEU A 10 5.961 -6.205 0.493 1.00 0.00 O ATOM 159 CB LEU A 10 6.832 -3.268 -0.108 1.00 0.00 C ATOM 160 CG LEU A 10 7.388 -2.038 -0.826 1.00 0.00 C ATOM 161 CD1 LEU A 10 6.523 -0.820 -0.546 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.828 -1.780 -0.404 1.00 0.00 C ATOM 0 H LEU A 10 6.530 -4.295 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 10 8.554 -4.504 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.762 -3.329 -0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.947 -3.120 0.966 1.00 0.00 H new ATOM 0 HG LEU A 10 7.373 -2.230 -1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.934 0.046 -1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.508 -1.006 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.505 -0.625 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.208 -0.901 -0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.867 -1.609 0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.442 -2.645 -0.657 1.00 0.00 H new ATOM 174 N LYS A 11 7.983 -5.979 1.453 1.00 0.00 N ATOM 175 CA LYS A 11 7.727 -6.978 2.485 1.00 0.00 C ATOM 176 C LYS A 11 6.685 -6.478 3.480 1.00 0.00 C ATOM 177 O LYS A 11 6.252 -5.327 3.415 1.00 0.00 O ATOM 178 CB LYS A 11 9.023 -7.327 3.219 1.00 0.00 C ATOM 179 CG LYS A 11 10.010 -8.111 2.371 1.00 0.00 C ATOM 180 CD LYS A 11 11.229 -8.528 3.177 1.00 0.00 C ATOM 181 CE LYS A 11 12.186 -9.369 2.346 1.00 0.00 C ATOM 182 NZ LYS A 11 11.646 -10.732 2.089 1.00 0.00 N ATOM 0 H LYS A 11 8.907 -5.550 1.502 1.00 0.00 H new ATOM 0 HA LYS A 11 7.339 -7.874 2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.498 -6.406 3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.781 -7.907 4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.520 -8.996 1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.324 -7.504 1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.746 -7.641 3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.911 -9.095 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.378 -8.869 1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.142 -9.449 2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.368 -11.306 1.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.391 -11.180 2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.801 -10.663 1.487 1.00 0.00 H new ATOM 196 N LEU A 12 6.287 -7.349 4.401 1.00 0.00 N ATOM 197 CA LEU A 12 5.297 -6.995 5.412 1.00 0.00 C ATOM 198 C LEU A 12 5.749 -5.779 6.215 1.00 0.00 C ATOM 199 O LEU A 12 4.967 -4.863 6.467 1.00 0.00 O ATOM 200 CB LEU A 12 5.052 -8.177 6.351 1.00 0.00 C ATOM 201 CG LEU A 12 3.793 -8.099 7.214 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.545 -8.186 6.349 1.00 0.00 C ATOM 203 CD2 LEU A 12 3.795 -9.203 8.262 1.00 0.00 C ATOM 0 H LEU A 12 6.635 -8.306 4.468 1.00 0.00 H new ATOM 0 HA LEU A 12 4.367 -6.745 4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.002 -9.086 5.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.914 -8.276 7.010 1.00 0.00 H new ATOM 0 HG LEU A 12 3.788 -7.137 7.727 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.659 -8.129 6.982 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.537 -7.360 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.543 -9.132 5.807 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.891 -9.132 8.867 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.825 -10.174 7.768 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.670 -9.095 8.903 1.00 0.00 H new ATOM 215 N ALA A 13 7.018 -5.777 6.612 1.00 0.00 N ATOM 216 CA ALA A 13 7.575 -4.672 7.382 1.00 0.00 C ATOM 217 C ALA A 13 7.411 -3.349 6.642 1.00 0.00 C ATOM 218 O ALA A 13 7.055 -2.334 7.239 1.00 0.00 O ATOM 219 CB ALA A 13 9.043 -4.929 7.687 1.00 0.00 C ATOM 0 H ALA A 13 7.679 -6.528 6.413 1.00 0.00 H new ATOM 0 HA ALA A 13 7.026 -4.603 8.321 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.446 -4.096 8.263 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.139 -5.849 8.264 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.597 -5.027 6.753 1.00 0.00 H new ATOM 225 N GLU A 14 7.674 -3.368 5.339 1.00 0.00 N ATOM 226 CA GLU A 14 7.557 -2.169 4.518 1.00 0.00 C ATOM 227 C GLU A 14 6.108 -1.695 4.452 1.00 0.00 C ATOM 228 O GLU A 14 5.827 -0.502 4.573 1.00 0.00 O ATOM 229 CB GLU A 14 8.083 -2.436 3.106 1.00 0.00 C ATOM 230 CG GLU A 14 9.593 -2.316 2.987 1.00 0.00 C ATOM 231 CD GLU A 14 10.070 -0.877 3.035 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.566 -0.059 2.236 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.945 -0.569 3.870 1.00 0.00 O ATOM 0 H GLU A 14 7.970 -4.201 4.829 1.00 0.00 H new ATOM 0 HA GLU A 14 8.158 -1.385 4.978 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.781 -3.437 2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.615 -1.735 2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.063 -2.878 3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.917 -2.771 2.051 1.00 0.00 H new ATOM 240 N LEU A 15 5.192 -2.637 4.258 1.00 0.00 N ATOM 241 CA LEU A 15 3.771 -2.318 4.174 1.00 0.00 C ATOM 242 C LEU A 15 3.277 -1.689 5.474 1.00 0.00 C ATOM 243 O LEU A 15 2.563 -0.686 5.459 1.00 0.00 O ATOM 244 CB LEU A 15 2.962 -3.578 3.864 1.00 0.00 C ATOM 245 CG LEU A 15 3.349 -4.327 2.588 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.719 -5.711 2.570 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.933 -3.534 1.358 1.00 0.00 C ATOM 0 H LEU A 15 5.408 -3.629 4.156 1.00 0.00 H new ATOM 0 HA LEU A 15 3.632 -1.598 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.057 -4.263 4.707 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.910 -3.302 3.795 1.00 0.00 H new ATOM 0 HG LEU A 15 4.433 -4.443 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.005 -6.229 1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.066 -6.280 3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.634 -5.617 2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.216 -4.082 0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.853 -3.387 1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.431 -2.565 1.364 1.00 0.00 H new ATOM 259 N LYS A 16 3.663 -2.285 6.597 1.00 0.00 N ATOM 260 CA LYS A 16 3.263 -1.783 7.906 1.00 0.00 C ATOM 261 C LYS A 16 3.716 -0.339 8.097 1.00 0.00 C ATOM 262 O LYS A 16 2.957 0.500 8.581 1.00 0.00 O ATOM 263 CB LYS A 16 3.848 -2.662 9.013 1.00 0.00 C ATOM 264 CG LYS A 16 3.019 -3.900 9.308 1.00 0.00 C ATOM 265 CD LYS A 16 3.289 -4.432 10.706 1.00 0.00 C ATOM 266 CE LYS A 16 2.065 -5.125 11.285 1.00 0.00 C ATOM 267 NZ LYS A 16 2.286 -5.555 12.693 1.00 0.00 N ATOM 0 H LYS A 16 4.253 -3.117 6.627 1.00 0.00 H new ATOM 0 HA LYS A 16 2.175 -1.815 7.962 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.855 -2.968 8.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.940 -2.071 9.924 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.960 -3.663 9.206 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.244 -4.673 8.574 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.124 -5.132 10.675 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.586 -3.610 11.358 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.211 -4.450 11.241 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.817 -5.993 10.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.429 -6.023 13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.085 -6.219 12.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.498 -4.724 13.281 1.00 0.00 H new ATOM 281 N GLN A 17 4.957 -0.057 7.711 1.00 0.00 N ATOM 282 CA GLN A 17 5.510 1.286 7.840 1.00 0.00 C ATOM 283 C GLN A 17 4.689 2.292 7.039 1.00 0.00 C ATOM 284 O GLN A 17 4.425 3.400 7.503 1.00 0.00 O ATOM 285 CB GLN A 17 6.965 1.309 7.370 1.00 0.00 C ATOM 286 CG GLN A 17 7.559 2.706 7.295 1.00 0.00 C ATOM 287 CD GLN A 17 7.258 3.535 8.528 1.00 0.00 C ATOM 288 OE1 GLN A 17 7.456 3.084 9.657 1.00 0.00 O ATOM 289 NE2 GLN A 17 6.776 4.754 8.319 1.00 0.00 N ATOM 0 H GLN A 17 5.598 -0.740 7.307 1.00 0.00 H new ATOM 0 HA GLN A 17 5.471 1.568 8.892 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.567 0.704 8.048 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.028 0.843 6.386 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.639 2.631 7.167 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.168 3.216 6.415 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.627 5.087 7.367 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.554 5.357 9.111 1.00 0.00 H new ATOM 298 N GLU A 18 4.289 1.896 5.834 1.00 0.00 N ATOM 299 CA GLU A 18 3.499 2.764 4.969 1.00 0.00 C ATOM 300 C GLU A 18 2.175 3.132 5.631 1.00 0.00 C ATOM 301 O GLU A 18 1.760 4.292 5.611 1.00 0.00 O ATOM 302 CB GLU A 18 3.238 2.081 3.625 1.00 0.00 C ATOM 303 CG GLU A 18 4.505 1.645 2.908 1.00 0.00 C ATOM 304 CD GLU A 18 4.290 0.426 2.032 1.00 0.00 C ATOM 305 OE1 GLU A 18 3.315 0.420 1.252 1.00 0.00 O ATOM 306 OE2 GLU A 18 5.097 -0.522 2.128 1.00 0.00 O ATOM 0 H GLU A 18 4.499 0.981 5.436 1.00 0.00 H new ATOM 0 HA GLU A 18 4.067 3.679 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.604 1.209 3.787 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.683 2.764 2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.872 2.468 2.295 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.278 1.426 3.645 1.00 0.00 H new ATOM 313 N CYS A 19 1.516 2.138 6.215 1.00 0.00 N ATOM 314 CA CYS A 19 0.237 2.355 6.882 1.00 0.00 C ATOM 315 C CYS A 19 0.399 3.288 8.077 1.00 0.00 C ATOM 316 O CYS A 19 -0.466 4.122 8.350 1.00 0.00 O ATOM 317 CB CYS A 19 -0.358 1.022 7.337 1.00 0.00 C ATOM 318 SG CYS A 19 -1.179 0.092 6.021 1.00 0.00 S ATOM 0 H CYS A 19 1.846 1.173 6.240 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.442 2.822 6.169 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.436 0.407 7.760 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.075 1.210 8.136 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.993 -0.776 6.545 1.00 0.00 H new ATOM 324 N LEU A 20 1.511 3.142 8.789 1.00 0.00 N ATOM 325 CA LEU A 20 1.787 3.970 9.958 1.00 0.00 C ATOM 326 C LEU A 20 1.901 5.440 9.568 1.00 0.00 C ATOM 327 O LEU A 20 1.335 6.313 10.226 1.00 0.00 O ATOM 328 CB LEU A 20 3.075 3.510 10.641 1.00 0.00 C ATOM 329 CG LEU A 20 3.149 3.729 12.153 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.333 2.981 12.744 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.240 5.214 12.472 1.00 0.00 C ATOM 0 H LEU A 20 2.237 2.457 8.577 1.00 0.00 H new ATOM 0 HA LEU A 20 0.956 3.861 10.655 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.209 2.447 10.441 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.914 4.029 10.177 1.00 0.00 H new ATOM 0 HG LEU A 20 2.237 3.336 12.603 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.369 3.149 13.820 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.225 1.914 12.547 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.255 3.342 12.289 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.292 5.352 13.552 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.135 5.631 12.010 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.359 5.724 12.083 1.00 0.00 H new ATOM 343 N ALA A 21 2.636 5.707 8.493 1.00 0.00 N ATOM 344 CA ALA A 21 2.821 7.071 8.013 1.00 0.00 C ATOM 345 C ALA A 21 1.514 7.647 7.480 1.00 0.00 C ATOM 346 O ALA A 21 1.206 8.819 7.701 1.00 0.00 O ATOM 347 CB ALA A 21 3.895 7.110 6.936 1.00 0.00 C ATOM 0 H ALA A 21 3.113 4.996 7.938 1.00 0.00 H new ATOM 0 HA ALA A 21 3.142 7.686 8.854 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.023 8.135 6.587 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.837 6.747 7.348 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.596 6.476 6.101 1.00 0.00 H new ATOM 353 N ARG A 22 0.749 6.818 6.777 1.00 0.00 N ATOM 354 CA ARG A 22 -0.524 7.247 6.211 1.00 0.00 C ATOM 355 C ARG A 22 -1.570 7.433 7.306 1.00 0.00 C ATOM 356 O ARG A 22 -2.424 8.314 7.220 1.00 0.00 O ATOM 357 CB ARG A 22 -1.020 6.227 5.185 1.00 0.00 C ATOM 358 CG ARG A 22 -0.160 6.154 3.934 1.00 0.00 C ATOM 359 CD ARG A 22 -0.898 5.478 2.789 1.00 0.00 C ATOM 360 NE ARG A 22 0.018 4.967 1.773 1.00 0.00 N ATOM 361 CZ ARG A 22 0.555 5.723 0.821 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.269 7.016 0.756 1.00 0.00 N ATOM 363 NH2 ARG A 22 1.381 5.185 -0.068 1.00 0.00 N ATOM 0 H ARG A 22 0.989 5.845 6.586 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.368 8.205 5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.053 5.242 5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.041 6.479 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.135 7.160 3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.756 5.605 4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.500 4.658 3.180 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.586 6.189 2.332 1.00 0.00 H new ATOM 0 HE ARG A 22 0.259 3.976 1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.365 7.433 1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.683 7.594 0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.604 4.191 -0.021 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.793 5.766 -0.798 1.00 0.00 H new ATOM 377 N GLY A 23 -1.497 6.595 8.336 1.00 0.00 N ATOM 378 CA GLY A 23 -2.444 6.683 9.433 1.00 0.00 C ATOM 379 C GLY A 23 -3.554 5.656 9.324 1.00 0.00 C ATOM 380 O GLY A 23 -4.713 5.951 9.620 1.00 0.00 O ATOM 0 H GLY A 23 -0.799 5.857 8.430 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.916 6.544 10.377 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.879 7.682 9.455 1.00 0.00 H new ATOM 384 N LEU A 24 -3.202 4.449 8.896 1.00 0.00 N ATOM 385 CA LEU A 24 -4.178 3.375 8.747 1.00 0.00 C ATOM 386 C LEU A 24 -3.966 2.296 9.805 1.00 0.00 C ATOM 387 O LEU A 24 -3.029 2.369 10.599 1.00 0.00 O ATOM 388 CB LEU A 24 -4.080 2.761 7.350 1.00 0.00 C ATOM 389 CG LEU A 24 -4.427 3.688 6.184 1.00 0.00 C ATOM 390 CD1 LEU A 24 -4.038 3.048 4.860 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.909 4.030 6.198 1.00 0.00 C ATOM 0 H LEU A 24 -2.248 4.189 8.646 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.173 3.800 8.882 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.064 2.394 7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.740 1.895 7.308 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.860 4.612 6.298 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.292 3.722 4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.965 2.854 4.851 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.577 2.109 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.138 4.690 5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.494 3.115 6.109 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.158 4.530 7.134 1.00 0.00 H new ATOM 403 N GLU A 25 -4.842 1.296 9.806 1.00 0.00 N ATOM 404 CA GLU A 25 -4.750 0.202 10.766 1.00 0.00 C ATOM 405 C GLU A 25 -3.782 -0.871 10.275 1.00 0.00 C ATOM 406 O GLU A 25 -4.047 -1.560 9.290 1.00 0.00 O ATOM 407 CB GLU A 25 -6.130 -0.412 11.007 1.00 0.00 C ATOM 408 CG GLU A 25 -6.249 -1.139 12.336 1.00 0.00 C ATOM 409 CD GLU A 25 -5.972 -0.235 13.522 1.00 0.00 C ATOM 410 OE1 GLU A 25 -6.846 0.595 13.851 1.00 0.00 O ATOM 411 OE2 GLU A 25 -4.883 -0.357 14.120 1.00 0.00 O ATOM 0 H GLU A 25 -5.622 1.221 9.154 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.372 0.607 11.705 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.881 0.376 10.965 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.354 -1.109 10.200 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.251 -1.557 12.429 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.552 -1.977 12.352 1.00 0.00 H new ATOM 418 N THR A 26 -2.656 -1.006 10.970 1.00 0.00 N ATOM 419 CA THR A 26 -1.647 -1.993 10.606 1.00 0.00 C ATOM 420 C THR A 26 -1.994 -3.367 11.167 1.00 0.00 C ATOM 421 O THR A 26 -1.117 -4.106 11.615 1.00 0.00 O ATOM 422 CB THR A 26 -0.251 -1.582 11.111 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.266 -1.449 12.537 1.00 0.00 O ATOM 424 CG2 THR A 26 0.189 -0.271 10.479 1.00 0.00 C ATOM 0 H THR A 26 -2.420 -0.444 11.788 1.00 0.00 H new ATOM 0 HA THR A 26 -1.631 -2.042 9.517 1.00 0.00 H new ATOM 0 HB THR A 26 0.458 -2.360 10.826 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.625 -1.189 12.851 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.177 -0.001 10.851 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.227 -0.384 9.396 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.522 0.514 10.737 1.00 0.00 H new ATOM 432 N LYS A 27 -3.279 -3.705 11.140 1.00 0.00 N ATOM 433 CA LYS A 27 -3.743 -4.992 11.644 1.00 0.00 C ATOM 434 C LYS A 27 -4.137 -5.916 10.496 1.00 0.00 C ATOM 435 O LYS A 27 -4.847 -5.512 9.577 1.00 0.00 O ATOM 436 CB LYS A 27 -4.934 -4.795 12.585 1.00 0.00 C ATOM 437 CG LYS A 27 -6.206 -4.367 11.875 1.00 0.00 C ATOM 438 CD LYS A 27 -7.033 -5.566 11.442 1.00 0.00 C ATOM 439 CE LYS A 27 -7.954 -6.040 12.555 1.00 0.00 C ATOM 440 NZ LYS A 27 -9.053 -6.902 12.038 1.00 0.00 N ATOM 0 H LYS A 27 -4.018 -3.105 10.774 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.924 -5.455 12.195 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.122 -5.726 13.119 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.675 -4.045 13.333 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.798 -3.735 12.537 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.952 -3.765 11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.625 -5.303 10.566 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.370 -6.379 11.146 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.375 -6.594 13.294 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.380 -5.177 13.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.658 -7.204 12.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.621 -6.366 11.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.648 -7.739 11.573 1.00 0.00 H new ATOM 454 N GLY A 28 -3.671 -7.160 10.557 1.00 0.00 N ATOM 455 CA GLY A 28 -3.986 -8.122 9.517 1.00 0.00 C ATOM 456 C GLY A 28 -2.745 -8.711 8.876 1.00 0.00 C ATOM 457 O GLY A 28 -1.646 -8.605 9.423 1.00 0.00 O ATOM 0 H GLY A 28 -3.081 -7.518 11.308 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.589 -8.926 9.940 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.592 -7.639 8.751 1.00 0.00 H new ATOM 461 N ILE A 29 -2.919 -9.335 7.716 1.00 0.00 N ATOM 462 CA ILE A 29 -1.803 -9.943 7.002 1.00 0.00 C ATOM 463 C ILE A 29 -1.378 -9.086 5.814 1.00 0.00 C ATOM 464 O ILE A 29 -1.988 -8.056 5.528 1.00 0.00 O ATOM 465 CB ILE A 29 -2.159 -11.355 6.500 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.325 -11.289 5.510 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.503 -12.263 7.671 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.442 -12.516 4.633 1.00 0.00 C ATOM 0 H ILE A 29 -3.821 -9.433 7.251 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.977 -10.015 7.709 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.292 -11.771 5.986 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.255 -11.158 6.064 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.205 -10.410 4.877 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.752 -13.257 7.300 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.647 -12.331 8.343 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.356 -11.853 8.211 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.289 -12.400 3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.528 -12.637 4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.594 -13.396 5.257 1.00 0.00 H new ATOM 480 N LYS A 30 -0.328 -9.519 5.125 1.00 0.00 N ATOM 481 CA LYS A 30 0.179 -8.794 3.966 1.00 0.00 C ATOM 482 C LYS A 30 -0.968 -8.280 3.102 1.00 0.00 C ATOM 483 O LYS A 30 -1.050 -7.088 2.810 1.00 0.00 O ATOM 484 CB LYS A 30 1.094 -9.696 3.135 1.00 0.00 C ATOM 485 CG LYS A 30 2.179 -8.940 2.388 1.00 0.00 C ATOM 486 CD LYS A 30 3.216 -9.884 1.804 1.00 0.00 C ATOM 487 CE LYS A 30 4.455 -9.133 1.340 1.00 0.00 C ATOM 488 NZ LYS A 30 5.422 -10.031 0.650 1.00 0.00 N ATOM 0 H LYS A 30 0.189 -10.369 5.349 1.00 0.00 H new ATOM 0 HA LYS A 30 0.751 -7.939 4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.561 -10.430 3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.489 -10.250 2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.729 -8.352 1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.666 -8.237 3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.497 -10.625 2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.783 -10.427 0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.161 -8.329 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.940 -8.668 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.252 -9.482 0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.722 -10.784 1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.968 -10.456 -0.183 1.00 0.00 H new ATOM 502 N GLN A 31 -1.851 -9.188 2.697 1.00 0.00 N ATOM 503 CA GLN A 31 -2.993 -8.824 1.867 1.00 0.00 C ATOM 504 C GLN A 31 -3.836 -7.747 2.541 1.00 0.00 C ATOM 505 O GLN A 31 -4.281 -6.798 1.895 1.00 0.00 O ATOM 506 CB GLN A 31 -3.854 -10.056 1.580 1.00 0.00 C ATOM 507 CG GLN A 31 -4.691 -9.932 0.317 1.00 0.00 C ATOM 508 CD GLN A 31 -5.565 -11.147 0.074 1.00 0.00 C ATOM 509 OE1 GLN A 31 -5.426 -11.833 -0.939 1.00 0.00 O ATOM 510 NE2 GLN A 31 -6.471 -11.420 1.005 1.00 0.00 N ATOM 0 H GLN A 31 -1.797 -10.180 2.930 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.613 -8.426 0.926 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.207 -10.929 1.493 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.515 -10.233 2.428 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.320 -9.045 0.389 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.031 -9.787 -0.539 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.551 -10.824 1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.087 -12.226 0.897 1.00 0.00 H new ATOM 519 N ASP A 32 -4.051 -7.900 3.843 1.00 0.00 N ATOM 520 CA ASP A 32 -4.840 -6.940 4.606 1.00 0.00 C ATOM 521 C ASP A 32 -4.223 -5.546 4.528 1.00 0.00 C ATOM 522 O ASP A 32 -4.928 -4.553 4.342 1.00 0.00 O ATOM 523 CB ASP A 32 -4.949 -7.382 6.066 1.00 0.00 C ATOM 524 CG ASP A 32 -5.918 -8.533 6.251 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.009 -9.384 5.342 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.584 -8.583 7.306 1.00 0.00 O ATOM 0 H ASP A 32 -3.690 -8.680 4.392 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.839 -6.901 4.171 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.964 -7.678 6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.272 -6.538 6.675 1.00 0.00 H new ATOM 531 N LEU A 33 -2.904 -5.480 4.673 1.00 0.00 N ATOM 532 CA LEU A 33 -2.192 -4.208 4.621 1.00 0.00 C ATOM 533 C LEU A 33 -2.290 -3.586 3.231 1.00 0.00 C ATOM 534 O LEU A 33 -2.596 -2.401 3.091 1.00 0.00 O ATOM 535 CB LEU A 33 -0.723 -4.407 5.000 1.00 0.00 C ATOM 536 CG LEU A 33 -0.434 -4.588 6.490 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.929 -5.231 6.695 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.510 -3.252 7.214 1.00 0.00 C ATOM 0 H LEU A 33 -2.306 -6.292 4.827 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.657 -3.530 5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.346 -5.281 4.468 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.156 -3.547 4.642 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.192 -5.250 6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.117 -5.352 7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.947 -6.207 6.210 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.700 -4.595 6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.302 -3.400 8.274 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.225 -2.567 6.792 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.508 -2.831 7.096 1.00 0.00 H new ATOM 550 N ILE A 34 -2.031 -4.393 2.208 1.00 0.00 N ATOM 551 CA ILE A 34 -2.094 -3.922 0.830 1.00 0.00 C ATOM 552 C ILE A 34 -3.502 -3.460 0.470 1.00 0.00 C ATOM 553 O ILE A 34 -3.683 -2.412 -0.150 1.00 0.00 O ATOM 554 CB ILE A 34 -1.657 -5.018 -0.160 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.190 -5.387 0.069 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.875 -4.555 -1.593 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.193 -6.730 -0.513 1.00 0.00 C ATOM 0 H ILE A 34 -1.776 -5.376 2.307 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.407 -3.079 0.753 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.266 -5.905 0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.443 -4.616 -0.370 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.012 -5.393 1.140 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.561 -5.340 -2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.932 -4.337 -1.748 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.288 -3.655 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.246 -6.926 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.415 -7.511 -0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.023 -6.722 -1.590 1.00 0.00 H new ATOM 569 N HIS A 35 -4.496 -4.248 0.866 1.00 0.00 N ATOM 570 CA HIS A 35 -5.890 -3.918 0.587 1.00 0.00 C ATOM 571 C HIS A 35 -6.246 -2.545 1.148 1.00 0.00 C ATOM 572 O HIS A 35 -6.882 -1.735 0.474 1.00 0.00 O ATOM 573 CB HIS A 35 -6.816 -4.980 1.182 1.00 0.00 C ATOM 574 CG HIS A 35 -8.139 -5.078 0.487 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.309 -5.405 1.139 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.473 -4.889 -0.811 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.306 -5.414 0.272 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.825 -5.104 -0.918 1.00 0.00 N ATOM 0 H HIS A 35 -4.363 -5.119 1.380 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.023 -3.895 -0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.319 -5.949 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.984 -4.755 2.235 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.802 -4.619 -1.613 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.338 -5.637 0.498 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.370 -5.035 -1.778 1.00 0.00 H new ATOM 586 N ARG A 36 -5.831 -2.290 2.384 1.00 0.00 N ATOM 587 CA ARG A 36 -6.107 -1.015 3.035 1.00 0.00 C ATOM 588 C ARG A 36 -5.393 0.128 2.320 1.00 0.00 C ATOM 589 O ARG A 36 -5.971 1.191 2.093 1.00 0.00 O ATOM 590 CB ARG A 36 -5.675 -1.062 4.502 1.00 0.00 C ATOM 591 CG ARG A 36 -6.414 -0.073 5.388 1.00 0.00 C ATOM 592 CD ARG A 36 -6.127 -0.321 6.860 1.00 0.00 C ATOM 593 NE ARG A 36 -6.996 -1.352 7.421 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.229 -1.118 7.857 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.735 0.106 7.797 1.00 0.00 N ATOM 596 NH2 ARG A 36 -8.958 -2.108 8.354 1.00 0.00 N ATOM 0 H ARG A 36 -5.302 -2.949 2.955 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.181 -0.837 2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.834 -2.070 4.886 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.605 -0.862 4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.120 0.943 5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.486 -0.151 5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.086 -0.619 6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.259 0.607 7.416 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.636 -2.305 7.481 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.177 0.870 7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.682 0.283 8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.572 -3.051 8.402 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.904 -1.926 8.688 1.00 0.00 H new ATOM 610 N LEU A 37 -4.132 -0.099 1.967 1.00 0.00 N ATOM 611 CA LEU A 37 -3.337 0.911 1.277 1.00 0.00 C ATOM 612 C LEU A 37 -4.006 1.333 -0.028 1.00 0.00 C ATOM 613 O LEU A 37 -4.088 2.521 -0.337 1.00 0.00 O ATOM 614 CB LEU A 37 -1.932 0.377 0.993 1.00 0.00 C ATOM 615 CG LEU A 37 -1.082 0.042 2.219 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.020 -0.988 1.867 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.440 1.301 2.783 1.00 0.00 C ATOM 0 H LEU A 37 -3.639 -0.973 2.147 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.263 1.784 1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.023 -0.521 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.398 1.116 0.396 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.733 -0.384 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.575 -1.214 2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.501 -1.899 1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.628 -0.590 1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.161 1.044 3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.197 1.756 2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.218 2.007 3.074 1.00 0.00 H new ATOM 629 N GLN A 38 -4.483 0.352 -0.786 1.00 0.00 N ATOM 630 CA GLN A 38 -5.146 0.622 -2.056 1.00 0.00 C ATOM 631 C GLN A 38 -6.463 1.360 -1.837 1.00 0.00 C ATOM 632 O GLN A 38 -6.746 2.355 -2.502 1.00 0.00 O ATOM 633 CB GLN A 38 -5.400 -0.684 -2.812 1.00 0.00 C ATOM 634 CG GLN A 38 -4.231 -1.120 -3.682 1.00 0.00 C ATOM 635 CD GLN A 38 -4.637 -2.123 -4.744 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.752 -2.644 -4.728 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.731 -2.398 -5.674 1.00 0.00 N ATOM 0 H GLN A 38 -4.423 -0.637 -0.543 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.489 1.256 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.622 -1.473 -2.093 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.284 -0.566 -3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.794 -0.245 -4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.457 -1.557 -3.051 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.819 -1.942 -5.648 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.947 -3.065 -6.415 1.00 0.00 H new ATOM 646 N ALA A 39 -7.264 0.864 -0.900 1.00 0.00 N ATOM 647 CA ALA A 39 -8.550 1.477 -0.592 1.00 0.00 C ATOM 648 C ALA A 39 -8.382 2.944 -0.211 1.00 0.00 C ATOM 649 O ALA A 39 -9.149 3.801 -0.649 1.00 0.00 O ATOM 650 CB ALA A 39 -9.244 0.715 0.528 1.00 0.00 C ATOM 0 H ALA A 39 -7.045 0.039 -0.341 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.170 1.430 -1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.203 1.184 0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.407 -0.317 0.219 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.619 0.732 1.421 1.00 0.00 H new ATOM 656 N TYR A 40 -7.374 3.226 0.608 1.00 0.00 N ATOM 657 CA TYR A 40 -7.108 4.589 1.050 1.00 0.00 C ATOM 658 C TYR A 40 -6.679 5.468 -0.121 1.00 0.00 C ATOM 659 O TYR A 40 -7.071 6.632 -0.215 1.00 0.00 O ATOM 660 CB TYR A 40 -6.024 4.594 2.130 1.00 0.00 C ATOM 661 CG TYR A 40 -5.545 5.980 2.500 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.285 6.786 3.357 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.354 6.484 1.993 1.00 0.00 C ATOM 664 CE1 TYR A 40 -5.852 8.053 3.698 1.00 0.00 C ATOM 665 CE2 TYR A 40 -3.913 7.749 2.330 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.665 8.529 3.183 1.00 0.00 C ATOM 667 OH TYR A 40 -4.230 9.791 3.519 1.00 0.00 O ATOM 0 H TYR A 40 -6.728 2.529 0.979 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.030 4.995 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.410 4.102 3.023 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.175 4.006 1.783 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.215 6.416 3.763 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.763 5.876 1.324 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.440 8.667 4.364 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -2.984 8.125 1.927 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.377 9.973 3.073 1.00 0.00 H new ATOM 677 N LEU A 41 -5.873 4.902 -1.012 1.00 0.00 N ATOM 678 CA LEU A 41 -5.390 5.632 -2.179 1.00 0.00 C ATOM 679 C LEU A 41 -6.553 6.092 -3.053 1.00 0.00 C ATOM 680 O LEU A 41 -6.622 7.255 -3.449 1.00 0.00 O ATOM 681 CB LEU A 41 -4.438 4.757 -2.995 1.00 0.00 C ATOM 682 CG LEU A 41 -3.010 4.638 -2.461 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.262 3.527 -3.181 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.274 5.961 -2.608 1.00 0.00 C ATOM 0 H LEU A 41 -5.540 3.940 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.852 6.513 -1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.864 3.756 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.393 5.152 -4.010 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.058 4.388 -1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.248 3.457 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.778 2.580 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.223 3.747 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.260 5.858 -2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.236 6.241 -3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.799 6.734 -2.046 1.00 0.00 H new ATOM 696 N GLU A 42 -7.464 5.170 -3.349 1.00 0.00 N ATOM 697 CA GLU A 42 -8.624 5.482 -4.175 1.00 0.00 C ATOM 698 C GLU A 42 -9.544 6.474 -3.469 1.00 0.00 C ATOM 699 O GLU A 42 -10.140 7.343 -4.104 1.00 0.00 O ATOM 700 CB GLU A 42 -9.397 4.205 -4.512 1.00 0.00 C ATOM 701 CG GLU A 42 -10.010 3.526 -3.299 1.00 0.00 C ATOM 702 CD GLU A 42 -11.107 2.548 -3.670 1.00 0.00 C ATOM 703 OE1 GLU A 42 -10.810 1.567 -4.384 1.00 0.00 O ATOM 704 OE2 GLU A 42 -12.262 2.762 -3.247 1.00 0.00 O ATOM 0 H GLU A 42 -7.421 4.202 -3.029 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.267 5.937 -5.099 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.189 4.446 -5.221 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.726 3.505 -5.009 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.230 3.000 -2.749 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.416 4.284 -2.629 1.00 0.00 H new ATOM 711 N GLU A 43 -9.654 6.336 -2.151 1.00 0.00 N ATOM 712 CA GLU A 43 -10.502 7.219 -1.359 1.00 0.00 C ATOM 713 C GLU A 43 -9.947 8.640 -1.347 1.00 0.00 C ATOM 714 O GLU A 43 -10.655 9.599 -1.657 1.00 0.00 O ATOM 715 CB GLU A 43 -10.626 6.695 0.073 1.00 0.00 C ATOM 716 CG GLU A 43 -11.601 5.539 0.216 1.00 0.00 C ATOM 717 CD GLU A 43 -11.880 5.188 1.665 1.00 0.00 C ATOM 718 OE1 GLU A 43 -12.327 6.079 2.417 1.00 0.00 O ATOM 719 OE2 GLU A 43 -11.652 4.020 2.046 1.00 0.00 O ATOM 0 H GLU A 43 -9.167 5.622 -1.610 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.491 7.238 -1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.643 6.376 0.420 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.944 7.510 0.723 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.538 5.795 -0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.199 4.664 -0.295 1.00 0.00 H new