USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 510 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= 0.686 (180deg=0.00829) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -146:sc=-0.00916 (180deg=-1.19) USER MOD Single : A 24 SER OG : rot 52:sc= 1.33 USER MOD Single : A 25 SER OG : rot -60:sc= 1.23 USER MOD Single : A 26 GLN : amide:sc= -0.223 K(o=-0.22,f=-1.6!) USER MOD Single : A 34 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.4) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.253 K(o=0.25,f=-3.9!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 160:sc= 0.0889 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 31:sc= -0.192 USER MOD Single : A 49 MET CE :methyl -149:sc= -1.9 (180deg=-7.21!) USER MOD Single : A 51 THR OG1 : rot 77:sc= 0.565 USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= -0.0186 (180deg=-0.615) USER MOD Single : A 58 THR OG1 : rot 180:sc=-0.00737 USER MOD Single : A 60 ASN : amide:sc= 1.49 K(o=1.5,f=-6.2!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -170:sc= 0 (180deg=-0.117) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 145:sc= -0.0702 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -12.257 1.149 2.479 1.00 0.41 N ATOM 131 CA GLU A 9 -11.377 1.112 3.648 1.00 0.38 C ATOM 132 C GLU A 9 -10.020 0.568 3.230 1.00 0.34 C ATOM 133 O GLU A 9 -8.977 1.022 3.711 1.00 0.43 O ATOM 134 CB GLU A 9 -11.972 0.239 4.756 1.00 0.42 C ATOM 135 CG GLU A 9 -13.299 0.758 5.287 1.00 0.62 C ATOM 136 CD GLU A 9 -13.157 2.017 6.118 1.00 1.46 C ATOM 137 OE1 GLU A 9 -12.783 1.908 7.303 1.00 2.19 O ATOM 138 OE2 GLU A 9 -13.408 3.116 5.584 1.00 2.23 O ATOM 0 HA GLU A 9 -11.268 2.123 4.040 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.112 -0.773 4.375 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.260 0.174 5.579 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.966 0.957 4.448 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.770 -0.018 5.891 1.00 0.62 H new ATOM 145 N LEU A 10 -10.054 -0.359 2.256 1.00 0.28 N ATOM 146 CA LEU A 10 -8.845 -0.945 1.669 1.00 0.29 C ATOM 147 C LEU A 10 -7.882 0.149 1.192 1.00 0.26 C ATOM 148 O LEU A 10 -6.667 -0.031 1.215 1.00 0.30 O ATOM 149 CB LEU A 10 -9.233 -1.868 0.496 1.00 0.35 C ATOM 150 CG LEU A 10 -8.065 -2.558 -0.229 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.275 -3.437 0.733 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.568 -3.381 -1.414 1.00 1.01 C ATOM 0 H LEU A 10 -10.921 -0.720 1.857 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.335 -1.531 2.433 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.908 -2.637 0.872 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.793 -1.282 -0.233 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.401 -1.782 -0.610 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.454 -3.915 0.198 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.874 -2.824 1.540 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.931 -4.202 1.149 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.723 -3.859 -1.910 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.260 -4.145 -1.059 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.081 -2.727 -2.120 1.00 1.01 H new ATOM 164 N VAL A 11 -8.440 1.309 0.821 1.00 0.26 N ATOM 165 CA VAL A 11 -7.631 2.453 0.391 1.00 0.29 C ATOM 166 C VAL A 11 -6.923 3.121 1.584 1.00 0.29 C ATOM 167 O VAL A 11 -5.735 3.405 1.503 1.00 0.37 O ATOM 168 CB VAL A 11 -8.475 3.504 -0.381 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.639 4.736 -0.736 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.082 2.882 -1.637 1.00 0.49 C ATOM 0 H VAL A 11 -9.446 1.478 0.811 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.875 2.060 -0.289 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.285 3.830 0.271 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.258 5.453 -1.276 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.263 5.197 0.178 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.799 4.437 -1.363 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.670 3.632 -2.166 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.284 2.522 -2.287 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.725 2.048 -1.356 1.00 0.49 H new ATOM 180 N LYS A 12 -7.637 3.360 2.700 1.00 0.26 N ATOM 181 CA LYS A 12 -7.007 3.975 3.888 1.00 0.30 C ATOM 182 C LYS A 12 -5.865 3.099 4.408 1.00 0.27 C ATOM 183 O LYS A 12 -4.783 3.593 4.736 1.00 0.32 O ATOM 184 CB LYS A 12 -8.018 4.216 5.023 1.00 0.38 C ATOM 185 CG LYS A 12 -9.090 5.249 4.706 1.00 1.15 C ATOM 186 CD LYS A 12 -10.405 4.567 4.396 1.00 2.01 C ATOM 187 CE LYS A 12 -11.547 5.560 4.190 1.00 2.92 C ATOM 188 NZ LYS A 12 -11.348 6.424 2.996 1.00 3.46 N ATOM 0 H LYS A 12 -8.628 3.143 2.806 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.616 4.941 3.570 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.503 3.271 5.267 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.476 4.535 5.913 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.214 5.925 5.552 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.779 5.856 3.856 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -10.292 3.958 3.499 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.660 3.890 5.211 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -12.484 5.013 4.086 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -11.641 6.188 5.076 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -12.151 7.078 2.903 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -10.468 6.968 3.104 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -11.285 5.830 2.144 1.00 3.46 H new ATOM 202 N ALA A 13 -6.116 1.787 4.440 1.00 0.25 N ATOM 203 CA ALA A 13 -5.124 0.807 4.881 1.00 0.26 C ATOM 204 C ALA A 13 -3.919 0.757 3.923 1.00 0.22 C ATOM 205 O ALA A 13 -2.777 0.808 4.366 1.00 0.22 O ATOM 206 CB ALA A 13 -5.762 -0.575 5.013 1.00 0.30 C ATOM 0 H ALA A 13 -7.008 1.378 4.162 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.758 1.119 5.859 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -5.011 -1.293 5.342 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.570 -0.535 5.744 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.162 -0.885 4.047 1.00 0.30 H new ATOM 212 N PHE A 14 -4.193 0.698 2.610 1.00 0.21 N ATOM 213 CA PHE A 14 -3.137 0.655 1.580 1.00 0.19 C ATOM 214 C PHE A 14 -2.165 1.834 1.719 1.00 0.17 C ATOM 215 O PHE A 14 -0.979 1.645 2.001 1.00 0.21 O ATOM 216 CB PHE A 14 -3.753 0.648 0.168 1.00 0.19 C ATOM 217 CG PHE A 14 -2.810 0.149 -0.881 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.635 -1.210 -1.069 1.00 1.16 C ATOM 219 CD2 PHE A 14 -2.082 1.029 -1.662 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.770 -1.683 -2.028 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.206 0.558 -2.621 1.00 1.21 C ATOM 222 CZ PHE A 14 -1.051 -0.797 -2.797 1.00 0.16 C ATOM 0 H PHE A 14 -5.141 0.679 2.233 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.576 -0.268 1.729 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.647 0.024 0.171 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.071 1.659 -0.088 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.184 -1.908 -0.455 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.200 2.093 -1.521 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.655 -2.747 -2.177 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.645 1.251 -3.230 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.362 -1.167 -3.542 1.00 0.16 H new ATOM 232 N LYS A 15 -2.701 3.048 1.578 1.00 0.17 N ATOM 233 CA LYS A 15 -1.932 4.285 1.681 1.00 0.17 C ATOM 234 C LYS A 15 -1.137 4.382 2.999 1.00 0.14 C ATOM 235 O LYS A 15 0.011 4.824 3.007 1.00 0.14 O ATOM 236 CB LYS A 15 -2.903 5.479 1.568 1.00 0.25 C ATOM 237 CG LYS A 15 -3.967 5.317 0.475 1.00 0.64 C ATOM 238 CD LYS A 15 -3.557 5.984 -0.826 1.00 0.58 C ATOM 239 CE LYS A 15 -3.889 7.486 -0.853 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.559 7.895 -2.117 1.00 0.93 N ATOM 0 H LYS A 15 -3.692 3.199 1.387 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.202 4.297 0.871 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.401 5.621 2.527 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.328 6.384 1.370 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.145 4.256 0.298 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.908 5.745 0.820 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.486 5.850 -0.976 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -4.060 5.490 -1.657 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -4.534 7.728 -0.008 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -2.971 8.061 -0.729 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.076 8.727 -2.513 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -4.517 7.113 -2.801 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -5.553 8.132 -1.922 1.00 0.93 H new ATOM 254 N ALA A 16 -1.766 3.975 4.102 1.00 0.15 N ATOM 255 CA ALA A 16 -1.144 4.014 5.434 1.00 0.16 C ATOM 256 C ALA A 16 0.065 3.075 5.526 1.00 0.15 C ATOM 257 O ALA A 16 1.131 3.484 5.985 1.00 0.18 O ATOM 258 CB ALA A 16 -2.170 3.667 6.507 1.00 0.20 C ATOM 0 H ALA A 16 -2.718 3.609 4.102 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.784 5.029 5.600 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.696 3.700 7.488 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.988 4.387 6.475 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.561 2.666 6.326 1.00 0.20 H new ATOM 264 N LEU A 17 -0.102 1.829 5.059 1.00 0.15 N ATOM 265 CA LEU A 17 0.980 0.831 5.073 1.00 0.17 C ATOM 266 C LEU A 17 2.227 1.339 4.347 1.00 0.15 C ATOM 267 O LEU A 17 3.333 1.286 4.889 1.00 0.19 O ATOM 268 CB LEU A 17 0.524 -0.478 4.405 1.00 0.21 C ATOM 269 CG LEU A 17 -0.469 -1.329 5.201 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.594 -2.717 4.587 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.061 -1.435 6.665 1.00 0.33 C ATOM 0 H LEU A 17 -0.979 1.487 4.666 1.00 0.15 H new ATOM 0 HA LEU A 17 1.226 0.649 6.119 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.073 -0.234 3.443 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.406 -1.083 4.198 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.439 -0.835 5.157 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.304 -3.308 5.166 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -0.947 -2.630 3.559 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.379 -3.208 4.596 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -0.787 -2.046 7.202 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.924 -1.896 6.736 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.028 -0.439 7.106 1.00 0.33 H new ATOM 283 N LEU A 18 2.038 1.812 3.112 1.00 0.12 N ATOM 284 CA LEU A 18 3.157 2.316 2.297 1.00 0.12 C ATOM 285 C LEU A 18 3.876 3.480 2.986 1.00 0.13 C ATOM 286 O LEU A 18 5.101 3.503 3.069 1.00 0.15 O ATOM 287 CB LEU A 18 2.657 2.779 0.925 1.00 0.12 C ATOM 288 CG LEU A 18 1.867 1.749 0.112 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.000 2.454 -0.913 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.804 0.760 -0.571 1.00 0.15 C ATOM 0 H LEU A 18 1.128 1.858 2.653 1.00 0.12 H new ATOM 0 HA LEU A 18 3.861 1.493 2.174 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.029 3.658 1.068 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.517 3.095 0.335 1.00 0.12 H new ATOM 0 HG LEU A 18 1.226 1.189 0.793 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.441 1.715 -1.487 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.303 3.120 -0.404 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.631 3.035 -1.586 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.219 0.039 -1.142 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.473 1.297 -1.243 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.391 0.235 0.183 1.00 0.15 H new ATOM 302 N LYS A 19 3.096 4.426 3.503 1.00 0.17 N ATOM 303 CA LYS A 19 3.639 5.619 4.157 1.00 0.21 C ATOM 304 C LYS A 19 4.420 5.306 5.453 1.00 0.24 C ATOM 305 O LYS A 19 5.123 6.176 5.969 1.00 0.32 O ATOM 306 CB LYS A 19 2.503 6.607 4.437 1.00 0.23 C ATOM 307 CG LYS A 19 1.928 7.234 3.170 1.00 0.25 C ATOM 308 CD LYS A 19 0.750 8.161 3.468 1.00 0.38 C ATOM 309 CE LYS A 19 1.135 9.295 4.419 1.00 0.80 C ATOM 310 NZ LYS A 19 0.683 9.040 5.816 1.00 1.39 N ATOM 0 H LYS A 19 2.077 4.391 3.482 1.00 0.17 H new ATOM 0 HA LYS A 19 4.362 6.062 3.472 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.706 6.092 4.974 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.870 7.397 5.092 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.709 7.795 2.658 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.605 6.445 2.491 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.376 8.582 2.535 1.00 0.38 H new ATOM 0 HD3 LYS A 19 -0.064 7.583 3.905 1.00 0.38 H new ATOM 0 HE2 LYS A 19 2.217 9.424 4.408 1.00 0.80 H new ATOM 0 HE3 LYS A 19 0.699 10.228 4.063 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 0.967 9.835 6.423 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 -0.352 8.943 5.834 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 1.119 8.164 6.167 1.00 1.39 H new ATOM 324 N GLU A 20 4.316 4.069 5.968 1.00 0.26 N ATOM 325 CA GLU A 20 5.072 3.655 7.166 1.00 0.30 C ATOM 326 C GLU A 20 6.504 3.223 6.796 1.00 0.27 C ATOM 327 O GLU A 20 7.388 3.183 7.656 1.00 0.30 O ATOM 328 CB GLU A 20 4.344 2.510 7.889 1.00 0.39 C ATOM 329 CG GLU A 20 2.955 2.892 8.407 1.00 0.48 C ATOM 330 CD GLU A 20 2.777 2.689 9.902 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.733 2.941 10.659 1.00 1.75 O ATOM 332 OE2 GLU A 20 1.673 2.287 10.315 1.00 1.76 O ATOM 0 H GLU A 20 3.719 3.340 5.577 1.00 0.26 H new ATOM 0 HA GLU A 20 5.137 4.512 7.836 1.00 0.30 H new ATOM 0 HB2 GLU A 20 4.248 1.665 7.207 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.955 2.175 8.727 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.764 3.938 8.167 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.206 2.302 7.879 1.00 0.48 H new ATOM 339 N GLU A 21 6.713 2.886 5.515 1.00 0.24 N ATOM 340 CA GLU A 21 8.029 2.493 4.982 1.00 0.26 C ATOM 341 C GLU A 21 8.510 1.136 5.530 1.00 0.28 C ATOM 342 O GLU A 21 9.611 1.034 6.078 1.00 0.42 O ATOM 343 CB GLU A 21 9.081 3.593 5.245 1.00 0.28 C ATOM 344 CG GLU A 21 8.600 5.007 4.912 1.00 0.33 C ATOM 345 CD GLU A 21 9.736 5.997 4.724 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.889 5.659 5.051 1.00 1.19 O ATOM 347 OE2 GLU A 21 9.473 7.120 4.255 1.00 1.17 O ATOM 0 H GLU A 21 5.971 2.878 4.815 1.00 0.24 H new ATOM 0 HA GLU A 21 7.908 2.374 3.905 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.374 3.558 6.294 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.973 3.376 4.658 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.000 4.975 4.002 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.948 5.360 5.711 1.00 0.33 H new ATOM 354 N LYS A 22 7.679 0.102 5.376 1.00 0.24 N ATOM 355 CA LYS A 22 8.040 -1.266 5.789 1.00 0.27 C ATOM 356 C LYS A 22 7.503 -2.296 4.783 1.00 0.33 C ATOM 357 O LYS A 22 7.062 -3.379 5.173 1.00 0.74 O ATOM 358 CB LYS A 22 7.520 -1.570 7.215 1.00 0.37 C ATOM 359 CG LYS A 22 6.093 -1.115 7.504 1.00 0.95 C ATOM 360 CD LYS A 22 5.593 -1.695 8.827 1.00 1.24 C ATOM 361 CE LYS A 22 4.070 -1.743 8.900 1.00 1.69 C ATOM 362 NZ LYS A 22 3.474 -0.385 8.996 1.00 2.44 N ATOM 0 H LYS A 22 6.748 0.182 4.968 1.00 0.24 H new ATOM 0 HA LYS A 22 9.128 -1.338 5.805 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.581 -2.645 7.384 1.00 0.37 H new ATOM 0 HB3 LYS A 22 8.187 -1.096 7.935 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.055 -0.026 7.542 1.00 0.95 H new ATOM 0 HG3 LYS A 22 5.436 -1.429 6.693 1.00 0.95 H new ATOM 0 HD2 LYS A 22 5.992 -2.701 8.954 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.975 -1.094 9.652 1.00 1.24 H new ATOM 0 HE2 LYS A 22 3.680 -2.248 8.016 1.00 1.69 H new ATOM 0 HE3 LYS A 22 3.767 -2.334 9.764 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 2.618 -0.422 9.586 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 4.162 0.267 9.425 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 3.224 -0.048 8.045 1.00 2.44 H new ATOM 376 N PHE A 23 7.557 -1.969 3.484 1.00 0.25 N ATOM 377 CA PHE A 23 6.976 -2.810 2.448 1.00 0.25 C ATOM 378 C PHE A 23 7.814 -2.816 1.176 1.00 0.23 C ATOM 379 O PHE A 23 7.626 -1.976 0.306 1.00 0.30 O ATOM 380 CB PHE A 23 5.581 -2.264 2.164 1.00 0.36 C ATOM 381 CG PHE A 23 4.634 -2.581 3.284 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.190 -3.875 3.488 1.00 1.22 C ATOM 383 CD2 PHE A 23 4.335 -1.620 4.232 1.00 1.25 C ATOM 384 CE1 PHE A 23 3.383 -4.182 4.562 1.00 1.21 C ATOM 385 CE2 PHE A 23 3.529 -1.920 5.309 1.00 1.27 C ATOM 386 CZ PHE A 23 3.049 -3.202 5.474 1.00 0.35 C ATOM 0 H PHE A 23 8.002 -1.121 3.132 1.00 0.25 H new ATOM 0 HA PHE A 23 6.938 -3.844 2.791 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.632 -1.184 2.023 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.204 -2.690 1.234 1.00 0.36 H new ATOM 0 HD1 PHE A 23 4.479 -4.654 2.798 1.00 1.22 H new ATOM 0 HD2 PHE A 23 4.737 -0.623 4.127 1.00 1.25 H new ATOM 0 HE1 PHE A 23 3.012 -5.188 4.690 1.00 1.21 H new ATOM 0 HE2 PHE A 23 3.274 -1.151 6.023 1.00 1.27 H new ATOM 0 HZ PHE A 23 2.413 -3.438 6.315 1.00 0.35 H new ATOM 396 N SER A 24 8.700 -3.799 1.043 1.00 0.22 N ATOM 397 CA SER A 24 9.593 -3.886 -0.123 1.00 0.27 C ATOM 398 C SER A 24 8.894 -4.466 -1.352 1.00 0.26 C ATOM 399 O SER A 24 9.056 -3.949 -2.460 1.00 0.44 O ATOM 400 CB SER A 24 10.867 -4.689 0.214 1.00 0.37 C ATOM 401 OG SER A 24 10.656 -5.615 1.275 1.00 1.04 O ATOM 0 H SER A 24 8.824 -4.549 1.724 1.00 0.22 H new ATOM 0 HA SER A 24 9.883 -2.866 -0.374 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.201 -5.226 -0.674 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.666 -4.000 0.489 1.00 0.37 H new ATOM 0 HG SER A 24 9.874 -6.170 1.074 1.00 1.04 H new ATOM 407 N SER A 25 8.125 -5.532 -1.162 1.00 0.21 N ATOM 408 CA SER A 25 7.403 -6.169 -2.262 1.00 0.22 C ATOM 409 C SER A 25 5.891 -6.047 -2.066 1.00 0.20 C ATOM 410 O SER A 25 5.412 -5.732 -0.973 1.00 0.24 O ATOM 411 CB SER A 25 7.816 -7.644 -2.382 1.00 0.31 C ATOM 412 OG SER A 25 7.515 -8.369 -1.199 1.00 0.43 O ATOM 0 H SER A 25 7.984 -5.976 -0.255 1.00 0.21 H new ATOM 0 HA SER A 25 7.664 -5.656 -3.188 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.302 -8.099 -3.229 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.885 -7.708 -2.586 1.00 0.31 H new ATOM 0 HG SER A 25 7.996 -7.974 -0.442 1.00 0.43 H new ATOM 418 N GLN A 26 5.149 -6.321 -3.137 1.00 0.22 N ATOM 419 CA GLN A 26 3.683 -6.288 -3.117 1.00 0.23 C ATOM 420 C GLN A 26 3.128 -7.363 -2.169 1.00 0.27 C ATOM 421 O GLN A 26 2.391 -7.055 -1.236 1.00 0.44 O ATOM 422 CB GLN A 26 3.141 -6.496 -4.534 1.00 0.33 C ATOM 423 CG GLN A 26 3.782 -5.584 -5.588 1.00 0.48 C ATOM 424 CD GLN A 26 4.668 -6.319 -6.587 1.00 0.76 C ATOM 425 OE1 GLN A 26 5.064 -7.464 -6.361 1.00 1.53 O ATOM 426 NE2 GLN A 26 4.992 -5.663 -7.691 1.00 0.81 N ATOM 0 H GLN A 26 5.544 -6.572 -4.043 1.00 0.22 H new ATOM 0 HA GLN A 26 3.360 -5.314 -2.751 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.299 -7.535 -4.823 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.064 -6.327 -4.528 1.00 0.33 H new ATOM 0 HG2 GLN A 26 2.993 -5.064 -6.131 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.376 -4.823 -5.082 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.644 -4.716 -7.842 1.00 0.81 H new ATOM 0 HE22 GLN A 26 5.589 -6.105 -8.390 1.00 0.81 H new ATOM 435 N GLY A 27 3.563 -8.607 -2.379 1.00 0.23 N ATOM 436 CA GLY A 27 3.136 -9.749 -1.551 1.00 0.25 C ATOM 437 C GLY A 27 3.181 -9.500 -0.039 1.00 0.23 C ATOM 438 O GLY A 27 2.311 -9.977 0.697 1.00 0.30 O ATOM 0 H GLY A 27 4.217 -8.856 -3.121 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.118 -10.021 -1.830 1.00 0.25 H new ATOM 0 HA3 GLY A 27 3.770 -10.605 -1.783 1.00 0.25 H new ATOM 442 N GLU A 28 4.175 -8.732 0.424 1.00 0.22 N ATOM 443 CA GLU A 28 4.304 -8.400 1.851 1.00 0.25 C ATOM 444 C GLU A 28 3.115 -7.558 2.347 1.00 0.20 C ATOM 445 O GLU A 28 2.557 -7.830 3.415 1.00 0.24 O ATOM 446 CB GLU A 28 5.626 -7.654 2.107 1.00 0.34 C ATOM 447 CG GLU A 28 6.855 -8.558 2.061 1.00 0.96 C ATOM 448 CD GLU A 28 8.156 -7.783 2.077 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.525 -7.218 1.028 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.800 -7.719 3.141 1.00 1.62 O ATOM 0 H GLU A 28 4.902 -8.328 -0.167 1.00 0.22 H new ATOM 0 HA GLU A 28 4.306 -9.336 2.410 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.738 -6.864 1.364 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.578 -7.170 3.082 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.832 -9.238 2.913 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.815 -9.172 1.162 1.00 0.96 H new ATOM 457 N ILE A 29 2.721 -6.546 1.564 1.00 0.17 N ATOM 458 CA ILE A 29 1.587 -5.681 1.930 1.00 0.15 C ATOM 459 C ILE A 29 0.238 -6.393 1.697 1.00 0.14 C ATOM 460 O ILE A 29 -0.751 -6.073 2.356 1.00 0.16 O ATOM 461 CB ILE A 29 1.662 -4.266 1.251 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.322 -3.778 0.690 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.723 -4.202 0.153 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.415 -2.372 0.132 1.00 0.16 C ATOM 0 H ILE A 29 3.166 -6.305 0.678 1.00 0.17 H new ATOM 0 HA ILE A 29 1.660 -5.490 3.001 1.00 0.15 H new ATOM 0 HB ILE A 29 1.945 -3.595 2.062 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.011 -4.458 -0.095 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.432 -3.806 1.477 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.734 -3.204 -0.284 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.702 -4.423 0.579 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.491 -4.934 -0.620 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.558 -2.069 -0.254 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.721 -1.687 0.922 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.149 -2.348 -0.674 1.00 0.16 H new ATOM 476 N VAL A 30 0.234 -7.448 0.864 1.00 0.14 N ATOM 477 CA VAL A 30 -0.965 -8.284 0.675 1.00 0.16 C ATOM 478 C VAL A 30 -1.291 -9.013 1.989 1.00 0.17 C ATOM 479 O VAL A 30 -2.421 -8.949 2.491 1.00 0.24 O ATOM 480 CB VAL A 30 -0.776 -9.335 -0.460 1.00 0.18 C ATOM 481 CG1 VAL A 30 -2.051 -10.134 -0.699 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.347 -8.678 -1.765 1.00 0.23 C ATOM 0 H VAL A 30 1.042 -7.741 0.314 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.784 -7.625 0.387 1.00 0.16 H new ATOM 0 HB VAL A 30 0.011 -10.012 -0.128 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.883 -10.857 -1.497 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -2.328 -10.660 0.215 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.856 -9.457 -0.986 1.00 0.29 H new ATOM 0 HG21 VAL A 30 -0.225 -9.441 -2.534 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.108 -7.964 -2.080 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.599 -8.158 -1.617 1.00 0.23 H new ATOM 492 N ALA A 31 -0.266 -9.657 2.565 1.00 0.17 N ATOM 493 CA ALA A 31 -0.400 -10.369 3.840 1.00 0.21 C ATOM 494 C ALA A 31 -0.763 -9.410 4.982 1.00 0.21 C ATOM 495 O ALA A 31 -1.603 -9.732 5.823 1.00 0.26 O ATOM 496 CB ALA A 31 0.887 -11.125 4.164 1.00 0.25 C ATOM 0 H ALA A 31 0.671 -9.698 2.163 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.214 -11.087 3.739 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.772 -11.649 5.113 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.094 -11.847 3.374 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.715 -10.420 4.236 1.00 0.25 H new ATOM 502 N ALA A 32 -0.165 -8.209 4.974 1.00 0.18 N ATOM 503 CA ALA A 32 -0.432 -7.189 6.002 1.00 0.20 C ATOM 504 C ALA A 32 -1.910 -6.776 6.032 1.00 0.18 C ATOM 505 O ALA A 32 -2.501 -6.651 7.102 1.00 0.24 O ATOM 506 CB ALA A 32 0.455 -5.966 5.791 1.00 0.21 C ATOM 0 H ALA A 32 0.509 -7.919 4.265 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.195 -7.636 6.968 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.242 -5.225 6.561 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.502 -6.261 5.852 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.255 -5.537 4.809 1.00 0.21 H new ATOM 512 N LEU A 33 -2.514 -6.581 4.852 1.00 0.15 N ATOM 513 CA LEU A 33 -3.935 -6.213 4.772 1.00 0.15 C ATOM 514 C LEU A 33 -4.834 -7.383 5.211 1.00 0.17 C ATOM 515 O LEU A 33 -5.868 -7.175 5.849 1.00 0.21 O ATOM 516 CB LEU A 33 -4.309 -5.733 3.362 1.00 0.21 C ATOM 517 CG LEU A 33 -3.516 -4.513 2.866 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.511 -4.450 1.348 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.082 -3.224 3.448 1.00 0.37 C ATOM 0 H LEU A 33 -2.048 -6.670 3.949 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.100 -5.384 5.460 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.160 -6.555 2.662 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.371 -5.489 3.346 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.487 -4.622 3.209 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.944 -3.578 1.022 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -3.050 -5.353 0.948 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.535 -4.373 0.984 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.504 -2.375 3.082 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.123 -3.113 3.143 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.025 -3.260 4.536 1.00 0.37 H new ATOM 531 N GLN A 34 -4.402 -8.621 4.947 1.00 0.20 N ATOM 532 CA GLN A 34 -5.152 -9.802 5.401 1.00 0.26 C ATOM 533 C GLN A 34 -5.182 -9.868 6.940 1.00 0.29 C ATOM 534 O GLN A 34 -6.203 -10.229 7.528 1.00 0.38 O ATOM 535 CB GLN A 34 -4.569 -11.090 4.801 1.00 0.29 C ATOM 536 CG GLN A 34 -4.902 -11.263 3.320 1.00 0.33 C ATOM 537 CD GLN A 34 -4.192 -12.445 2.687 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.891 -13.435 3.356 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.931 -12.355 1.393 1.00 0.58 N ATOM 0 H GLN A 34 -3.549 -8.832 4.429 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.179 -9.709 5.047 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.486 -11.085 4.926 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.950 -11.947 5.356 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.979 -11.390 3.208 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.631 -10.354 2.784 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.197 -11.517 0.876 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.463 -13.124 0.912 1.00 0.58 H new ATOM 548 N GLU A 35 -4.092 -9.418 7.581 1.00 0.28 N ATOM 549 CA GLU A 35 -4.017 -9.329 9.049 1.00 0.34 C ATOM 550 C GLU A 35 -4.833 -8.131 9.576 1.00 0.34 C ATOM 551 O GLU A 35 -5.335 -8.162 10.699 1.00 0.45 O ATOM 552 CB GLU A 35 -2.556 -9.194 9.508 1.00 0.37 C ATOM 553 CG GLU A 35 -1.695 -10.413 9.193 1.00 0.65 C ATOM 554 CD GLU A 35 -0.260 -10.244 9.648 1.00 1.20 C ATOM 555 OE1 GLU A 35 0.361 -9.223 9.299 1.00 1.94 O ATOM 556 OE2 GLU A 35 0.233 -11.114 10.390 1.00 1.78 O ATOM 0 H GLU A 35 -3.246 -9.108 7.103 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.440 -10.247 9.456 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.116 -8.317 9.033 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.538 -9.017 10.583 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.124 -11.291 9.675 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.713 -10.598 8.119 1.00 0.65 H new ATOM 563 N GLN A 36 -4.948 -7.079 8.752 1.00 0.26 N ATOM 564 CA GLN A 36 -5.707 -5.866 9.104 1.00 0.28 C ATOM 565 C GLN A 36 -7.215 -6.149 9.169 1.00 0.30 C ATOM 566 O GLN A 36 -7.855 -5.919 10.197 1.00 0.39 O ATOM 567 CB GLN A 36 -5.418 -4.749 8.083 1.00 0.26 C ATOM 568 CG GLN A 36 -4.020 -4.142 8.219 1.00 0.31 C ATOM 569 CD GLN A 36 -4.001 -2.848 9.022 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.025 -2.869 10.252 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.967 -1.718 8.327 1.00 0.65 N ATOM 0 H GLN A 36 -4.520 -7.043 7.827 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.385 -5.541 10.093 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.535 -5.150 7.076 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.161 -3.960 8.200 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.361 -4.867 8.696 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.616 -3.951 7.225 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.948 -1.747 7.308 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.960 -0.821 8.812 1.00 0.65 H new ATOM 580 N GLY A 37 -7.778 -6.641 8.063 1.00 0.28 N ATOM 581 CA GLY A 37 -9.205 -6.953 8.018 1.00 0.33 C ATOM 582 C GLY A 37 -9.758 -7.026 6.604 1.00 0.34 C ATOM 583 O GLY A 37 -10.921 -6.684 6.373 1.00 0.46 O ATOM 0 H GLY A 37 -7.273 -6.830 7.197 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.378 -7.906 8.518 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.754 -6.195 8.577 1.00 0.33 H new ATOM 587 N PHE A 38 -8.941 -7.505 5.661 1.00 0.30 N ATOM 588 CA PHE A 38 -9.347 -7.630 4.256 1.00 0.34 C ATOM 589 C PHE A 38 -9.081 -9.045 3.747 1.00 0.45 C ATOM 590 O PHE A 38 -7.932 -9.428 3.526 1.00 0.83 O ATOM 591 CB PHE A 38 -8.603 -6.607 3.386 1.00 0.31 C ATOM 592 CG PHE A 38 -8.663 -5.201 3.924 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.717 -4.369 3.590 1.00 1.24 C ATOM 594 CD2 PHE A 38 -7.683 -4.719 4.782 1.00 1.19 C ATOM 595 CE1 PHE A 38 -9.782 -3.082 4.088 1.00 1.26 C ATOM 596 CE2 PHE A 38 -7.747 -3.438 5.280 1.00 1.19 C ATOM 597 CZ PHE A 38 -8.796 -2.620 4.935 1.00 0.29 C ATOM 0 H PHE A 38 -7.987 -7.815 5.847 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.416 -7.430 4.191 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.559 -6.909 3.297 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.026 -6.621 2.381 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.496 -4.729 2.934 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -6.859 -5.359 5.062 1.00 1.19 H new ATOM 0 HE1 PHE A 38 -10.604 -2.438 3.814 1.00 1.26 H new ATOM 0 HE2 PHE A 38 -6.974 -3.076 5.941 1.00 1.19 H new ATOM 0 HZ PHE A 38 -8.848 -1.615 5.327 1.00 0.29 H new ATOM 607 N ASP A 39 -10.152 -9.814 3.564 1.00 0.46 N ATOM 608 CA ASP A 39 -10.053 -11.210 3.093 1.00 0.58 C ATOM 609 C ASP A 39 -10.452 -11.338 1.615 1.00 0.69 C ATOM 610 O ASP A 39 -10.859 -12.408 1.156 1.00 1.55 O ATOM 611 CB ASP A 39 -10.926 -12.122 3.970 1.00 0.72 C ATOM 612 CG ASP A 39 -10.271 -12.455 5.301 1.00 1.53 C ATOM 613 OD1 ASP A 39 -9.134 -12.963 5.294 1.00 2.21 O ATOM 614 OD2 ASP A 39 -10.891 -12.201 6.352 1.00 2.24 O ATOM 0 H ASP A 39 -11.107 -9.499 3.734 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.012 -11.523 3.177 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.884 -11.635 4.153 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -11.135 -13.046 3.431 1.00 0.72 H new ATOM 619 N ASN A 40 -10.301 -10.243 0.882 1.00 0.95 N ATOM 620 CA ASN A 40 -10.564 -10.194 -0.552 1.00 1.07 C ATOM 621 C ASN A 40 -9.471 -9.354 -1.218 1.00 0.91 C ATOM 622 O ASN A 40 -9.709 -8.222 -1.631 1.00 1.18 O ATOM 623 CB ASN A 40 -11.968 -9.614 -0.828 1.00 1.35 C ATOM 624 CG ASN A 40 -12.371 -9.692 -2.298 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.294 -8.703 -3.027 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.782 -10.872 -2.745 1.00 2.30 N ATOM 0 H ASN A 40 -9.989 -9.353 1.270 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.547 -11.201 -0.969 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.701 -10.153 -0.228 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.994 -8.573 -0.505 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -13.047 -10.982 -3.724 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -12.832 -11.669 -2.110 1.00 2.30 H new ATOM 633 N ILE A 41 -8.247 -9.889 -1.230 1.00 0.58 N ATOM 634 CA ILE A 41 -7.084 -9.177 -1.759 1.00 0.44 C ATOM 635 C ILE A 41 -6.033 -10.174 -2.275 1.00 0.39 C ATOM 636 O ILE A 41 -5.816 -11.235 -1.678 1.00 0.62 O ATOM 637 CB ILE A 41 -6.475 -8.241 -0.655 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.902 -6.785 -0.881 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.949 -8.331 -0.569 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.854 -5.945 -1.576 1.00 1.68 C ATOM 0 H ILE A 41 -8.037 -10.822 -0.875 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.402 -8.557 -2.597 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.871 -8.594 0.297 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.817 -6.772 -1.473 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -7.139 -6.332 0.081 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.588 -7.661 0.212 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.658 -9.354 -0.332 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.513 -8.042 -1.525 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -6.227 -4.928 -1.701 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.945 -5.927 -0.975 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.634 -6.374 -2.554 1.00 1.68 H new ATOM 652 N ASN A 42 -5.369 -9.806 -3.372 1.00 0.33 N ATOM 653 CA ASN A 42 -4.310 -10.627 -3.982 1.00 0.31 C ATOM 654 C ASN A 42 -3.122 -9.745 -4.395 1.00 0.24 C ATOM 655 O ASN A 42 -3.199 -8.511 -4.336 1.00 0.25 O ATOM 656 CB ASN A 42 -4.854 -11.424 -5.191 1.00 0.40 C ATOM 657 CG ASN A 42 -5.495 -10.553 -6.268 1.00 0.48 C ATOM 658 OD1 ASN A 42 -4.816 -10.053 -7.163 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.803 -10.359 -6.179 1.00 0.91 N ATOM 0 H ASN A 42 -5.547 -8.931 -3.866 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.963 -11.346 -3.240 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.037 -11.993 -5.636 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.589 -12.146 -4.836 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.280 -9.778 -6.868 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.332 -10.791 -5.422 1.00 0.91 H new ATOM 666 N GLN A 43 -2.021 -10.377 -4.814 1.00 0.24 N ATOM 667 CA GLN A 43 -0.804 -9.656 -5.219 1.00 0.26 C ATOM 668 C GLN A 43 -1.056 -8.739 -6.423 1.00 0.22 C ATOM 669 O GLN A 43 -0.557 -7.614 -6.458 1.00 0.24 O ATOM 670 CB GLN A 43 0.338 -10.638 -5.526 1.00 0.37 C ATOM 671 CG GLN A 43 1.717 -10.060 -5.238 1.00 0.56 C ATOM 672 CD GLN A 43 2.844 -10.916 -5.787 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.553 -10.511 -6.709 1.00 1.66 O ATOM 674 NE2 GLN A 43 3.014 -12.105 -5.228 1.00 1.43 N ATOM 0 H GLN A 43 -1.945 -11.392 -4.883 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.510 -9.027 -4.379 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.199 -11.543 -4.935 1.00 0.37 H new ATOM 0 HB3 GLN A 43 0.285 -10.931 -6.575 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.784 -9.061 -5.669 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.842 -9.951 -4.161 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.404 -12.402 -4.466 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.755 -12.723 -5.559 1.00 1.43 H new ATOM 683 N SER A 44 -1.867 -9.205 -7.378 1.00 0.25 N ATOM 684 CA SER A 44 -2.230 -8.406 -8.558 1.00 0.29 C ATOM 685 C SER A 44 -3.017 -7.149 -8.142 1.00 0.28 C ATOM 686 O SER A 44 -2.838 -6.070 -8.709 1.00 0.34 O ATOM 687 CB SER A 44 -3.037 -9.264 -9.554 1.00 0.36 C ATOM 688 OG SER A 44 -2.581 -9.075 -10.887 1.00 0.83 O ATOM 0 H SER A 44 -2.287 -10.134 -7.359 1.00 0.25 H new ATOM 0 HA SER A 44 -1.316 -8.077 -9.053 1.00 0.29 H new ATOM 0 HB2 SER A 44 -2.951 -10.316 -9.284 1.00 0.36 H new ATOM 0 HB3 SER A 44 -4.093 -9.004 -9.489 1.00 0.36 H new ATOM 0 HG SER A 44 -2.865 -9.832 -11.440 1.00 0.83 H new ATOM 694 N LYS A 45 -3.827 -7.297 -7.089 1.00 0.27 N ATOM 695 CA LYS A 45 -4.595 -6.193 -6.499 1.00 0.30 C ATOM 696 C LYS A 45 -3.660 -5.119 -5.925 1.00 0.22 C ATOM 697 O LYS A 45 -3.914 -3.920 -6.044 1.00 0.26 O ATOM 698 CB LYS A 45 -5.483 -6.753 -5.370 1.00 0.39 C ATOM 699 CG LYS A 45 -6.759 -5.961 -5.099 1.00 0.64 C ATOM 700 CD LYS A 45 -7.893 -6.407 -6.013 1.00 1.44 C ATOM 701 CE LYS A 45 -9.209 -5.725 -5.662 1.00 1.92 C ATOM 702 NZ LYS A 45 -9.283 -4.333 -6.176 1.00 2.16 N ATOM 0 H LYS A 45 -3.970 -8.191 -6.618 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.208 -5.735 -7.275 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -5.756 -7.779 -5.618 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -4.896 -6.792 -4.452 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.056 -6.091 -4.058 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -6.568 -4.898 -5.246 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -7.634 -6.184 -7.048 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.014 -7.488 -5.940 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.036 -6.305 -6.072 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.332 -5.716 -4.579 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -10.197 -3.913 -5.911 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -8.511 -3.770 -5.765 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -9.193 -4.340 -7.212 1.00 2.16 H new ATOM 716 N VAL A 46 -2.584 -5.590 -5.295 1.00 0.17 N ATOM 717 CA VAL A 46 -1.583 -4.740 -4.644 1.00 0.15 C ATOM 718 C VAL A 46 -0.668 -4.048 -5.664 1.00 0.15 C ATOM 719 O VAL A 46 -0.449 -2.841 -5.572 1.00 0.20 O ATOM 720 CB VAL A 46 -0.782 -5.578 -3.611 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.496 -4.888 -3.151 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.673 -5.875 -2.406 1.00 0.22 C ATOM 0 H VAL A 46 -2.379 -6.586 -5.221 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.097 -3.939 -4.113 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.481 -6.502 -4.104 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.012 -5.522 -2.430 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.144 -4.713 -4.010 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.247 -3.935 -2.684 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.115 -6.463 -1.677 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.991 -4.938 -1.949 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.549 -6.436 -2.731 1.00 0.22 H new ATOM 732 N SER A 47 -0.180 -4.786 -6.664 1.00 0.17 N ATOM 733 CA SER A 47 0.661 -4.198 -7.717 1.00 0.21 C ATOM 734 C SER A 47 -0.125 -3.166 -8.542 1.00 0.22 C ATOM 735 O SER A 47 0.420 -2.129 -8.928 1.00 0.24 O ATOM 736 CB SER A 47 1.241 -5.294 -8.625 1.00 0.29 C ATOM 737 OG SER A 47 0.301 -6.329 -8.869 1.00 1.26 O ATOM 0 H SER A 47 -0.350 -5.786 -6.769 1.00 0.17 H new ATOM 0 HA SER A 47 1.489 -3.680 -7.234 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.551 -4.854 -9.573 1.00 0.29 H new ATOM 0 HB3 SER A 47 2.133 -5.715 -8.162 1.00 0.29 H new ATOM 0 HG SER A 47 -0.605 -5.957 -8.860 1.00 1.26 H new ATOM 743 N ARG A 48 -1.426 -3.425 -8.749 1.00 0.23 N ATOM 744 CA ARG A 48 -2.296 -2.484 -9.471 1.00 0.26 C ATOM 745 C ARG A 48 -2.511 -1.203 -8.651 1.00 0.20 C ATOM 746 O ARG A 48 -2.430 -0.095 -9.185 1.00 0.22 O ATOM 747 CB ARG A 48 -3.649 -3.132 -9.811 1.00 0.32 C ATOM 748 CG ARG A 48 -3.635 -3.935 -11.109 1.00 0.41 C ATOM 749 CD ARG A 48 -4.929 -4.723 -11.307 1.00 1.03 C ATOM 750 NE ARG A 48 -4.685 -6.147 -11.566 1.00 1.58 N ATOM 751 CZ ARG A 48 -4.366 -6.654 -12.765 1.00 2.32 C ATOM 752 NH1 ARG A 48 -4.271 -5.853 -13.823 1.00 2.75 N ATOM 753 NH2 ARG A 48 -4.170 -7.955 -12.901 1.00 3.20 N ATOM 0 H ARG A 48 -1.896 -4.272 -8.429 1.00 0.23 H new ATOM 0 HA ARG A 48 -1.799 -2.220 -10.404 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -3.944 -3.787 -8.992 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.407 -2.352 -9.884 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.489 -3.260 -11.952 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -2.789 -4.622 -11.101 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -5.553 -4.620 -10.419 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -5.487 -4.296 -12.140 1.00 1.03 H new ATOM 0 HE ARG A 48 -4.763 -6.794 -10.781 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -4.441 -4.852 -13.722 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -4.028 -6.240 -14.735 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -4.262 -8.572 -12.094 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -3.927 -8.342 -13.813 1.00 3.20 H new ATOM 767 N MET A 49 -2.738 -1.362 -7.342 1.00 0.17 N ATOM 768 CA MET A 49 -2.925 -0.221 -6.441 1.00 0.16 C ATOM 769 C MET A 49 -1.623 0.578 -6.270 1.00 0.13 C ATOM 770 O MET A 49 -1.661 1.802 -6.152 1.00 0.14 O ATOM 771 CB MET A 49 -3.453 -0.695 -5.079 1.00 0.18 C ATOM 772 CG MET A 49 -4.949 -0.978 -5.081 1.00 0.27 C ATOM 773 SD MET A 49 -5.436 -2.176 -3.829 1.00 1.49 S ATOM 774 CE MET A 49 -5.599 -1.112 -2.398 1.00 2.00 C ATOM 0 H MET A 49 -2.797 -2.271 -6.883 1.00 0.17 H new ATOM 0 HA MET A 49 -3.664 0.443 -6.890 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.919 -1.599 -4.784 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.234 0.064 -4.328 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.490 -0.046 -4.915 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.243 -1.347 -6.064 1.00 0.27 H new ATOM 0 HE1 MET A 49 -5.350 -1.673 -1.497 1.00 2.00 H new ATOM 0 HE2 MET A 49 -4.921 -0.264 -2.496 1.00 2.00 H new ATOM 0 HE3 MET A 49 -6.625 -0.750 -2.329 1.00 2.00 H new ATOM 784 N LEU A 50 -0.472 -0.108 -6.312 1.00 0.13 N ATOM 785 CA LEU A 50 0.836 0.563 -6.224 1.00 0.14 C ATOM 786 C LEU A 50 1.049 1.506 -7.416 1.00 0.17 C ATOM 787 O LEU A 50 1.481 2.646 -7.243 1.00 0.21 O ATOM 788 CB LEU A 50 1.981 -0.463 -6.138 1.00 0.18 C ATOM 789 CG LEU A 50 2.317 -0.932 -4.715 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.777 -2.385 -4.709 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.367 -0.044 -4.076 1.00 0.32 C ATOM 0 H LEU A 50 -0.418 -1.122 -6.406 1.00 0.13 H new ATOM 0 HA LEU A 50 0.843 1.157 -5.310 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.717 -1.333 -6.740 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.875 -0.027 -6.583 1.00 0.18 H new ATOM 0 HG LEU A 50 1.404 -0.859 -4.125 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.008 -2.689 -3.688 1.00 0.33 H new ATOM 0 HD12 LEU A 50 1.984 -3.019 -5.106 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.668 -2.487 -5.328 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.583 -0.402 -3.069 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.278 -0.070 -4.674 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.996 0.980 -4.025 1.00 0.32 H new ATOM 803 N THR A 51 0.697 1.036 -8.622 1.00 0.19 N ATOM 804 CA THR A 51 0.801 1.851 -9.839 1.00 0.23 C ATOM 805 C THR A 51 -0.262 2.965 -9.836 1.00 0.24 C ATOM 806 O THR A 51 0.041 4.127 -10.128 1.00 0.32 O ATOM 807 CB THR A 51 0.656 0.964 -11.095 1.00 0.28 C ATOM 808 OG1 THR A 51 1.382 -0.249 -10.945 1.00 0.35 O ATOM 809 CG2 THR A 51 1.143 1.630 -12.371 1.00 0.34 C ATOM 0 H THR A 51 0.338 0.094 -8.779 1.00 0.19 H new ATOM 0 HA THR A 51 1.786 2.318 -9.859 1.00 0.23 H new ATOM 0 HB THR A 51 -0.414 0.780 -11.186 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.883 -0.859 -10.363 1.00 0.35 H new ATOM 0 HG21 THR A 51 1.010 0.948 -13.211 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.570 2.540 -12.548 1.00 0.34 H new ATOM 0 HG23 THR A 51 2.199 1.880 -12.271 1.00 0.34 H new ATOM 817 N LYS A 52 -1.495 2.611 -9.447 1.00 0.20 N ATOM 818 CA LYS A 52 -2.615 3.561 -9.384 1.00 0.22 C ATOM 819 C LYS A 52 -2.327 4.719 -8.419 1.00 0.24 C ATOM 820 O LYS A 52 -2.444 5.887 -8.789 1.00 0.32 O ATOM 821 CB LYS A 52 -3.905 2.832 -8.964 1.00 0.22 C ATOM 822 CG LYS A 52 -5.148 3.721 -8.943 1.00 0.32 C ATOM 823 CD LYS A 52 -5.663 3.959 -7.522 1.00 0.46 C ATOM 824 CE LYS A 52 -6.346 5.317 -7.367 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.097 5.730 -8.584 1.00 1.23 N ATOM 0 H LYS A 52 -1.744 1.662 -9.168 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.745 3.984 -10.380 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.078 2.001 -9.647 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.761 2.404 -7.972 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -4.916 4.679 -9.409 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -5.934 3.258 -9.540 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -6.367 3.170 -7.257 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.831 3.892 -6.821 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.030 5.279 -6.519 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -5.594 6.072 -7.136 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -7.864 6.379 -8.315 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -6.452 6.211 -9.243 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.500 4.889 -9.045 1.00 1.23 H new ATOM 839 N PHE A 53 -1.917 4.391 -7.190 1.00 0.23 N ATOM 840 CA PHE A 53 -1.609 5.409 -6.175 1.00 0.27 C ATOM 841 C PHE A 53 -0.220 6.040 -6.391 1.00 0.31 C ATOM 842 O PHE A 53 0.184 6.920 -5.630 1.00 0.49 O ATOM 843 CB PHE A 53 -1.706 4.801 -4.760 1.00 0.25 C ATOM 844 CG PHE A 53 -3.107 4.469 -4.328 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.114 5.421 -4.383 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.413 3.206 -3.851 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.400 5.110 -3.982 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.691 2.890 -3.447 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.689 3.844 -3.513 1.00 0.37 C ATOM 0 H PHE A 53 -1.790 3.430 -6.872 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.348 6.204 -6.276 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.102 3.894 -4.724 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.273 5.501 -4.045 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.891 6.415 -4.743 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.637 2.457 -3.795 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -6.178 5.857 -4.036 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.913 1.899 -3.079 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.693 3.600 -3.198 1.00 0.37 H new ATOM 859 N GLY A 54 0.502 5.591 -7.431 1.00 0.27 N ATOM 860 CA GLY A 54 1.817 6.144 -7.757 1.00 0.32 C ATOM 861 C GLY A 54 2.848 5.996 -6.645 1.00 0.28 C ATOM 862 O GLY A 54 3.537 6.960 -6.300 1.00 0.32 O ATOM 0 H GLY A 54 0.193 4.847 -8.057 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.193 5.653 -8.654 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.705 7.202 -7.996 1.00 0.32 H new ATOM 866 N ALA A 55 2.968 4.784 -6.098 1.00 0.25 N ATOM 867 CA ALA A 55 3.940 4.499 -5.035 1.00 0.24 C ATOM 868 C ALA A 55 5.371 4.492 -5.580 1.00 0.25 C ATOM 869 O ALA A 55 5.598 4.183 -6.754 1.00 0.43 O ATOM 870 CB ALA A 55 3.616 3.169 -4.371 1.00 0.30 C ATOM 0 H ALA A 55 2.403 3.981 -6.373 1.00 0.25 H new ATOM 0 HA ALA A 55 3.871 5.292 -4.290 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.343 2.968 -3.584 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.616 3.212 -3.938 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.656 2.372 -5.114 1.00 0.30 H new ATOM 876 N VAL A 56 6.325 4.837 -4.718 1.00 0.22 N ATOM 877 CA VAL A 56 7.738 4.904 -5.100 1.00 0.26 C ATOM 878 C VAL A 56 8.614 4.074 -4.159 1.00 0.26 C ATOM 879 O VAL A 56 8.315 3.942 -2.970 1.00 0.39 O ATOM 880 CB VAL A 56 8.239 6.368 -5.114 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.439 7.182 -6.120 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.154 7.007 -3.728 1.00 0.44 C ATOM 0 H VAL A 56 6.145 5.076 -3.743 1.00 0.22 H new ATOM 0 HA VAL A 56 7.817 4.489 -6.105 1.00 0.26 H new ATOM 0 HB VAL A 56 9.288 6.360 -5.409 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.798 8.211 -6.123 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.560 6.752 -7.114 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.385 7.167 -5.844 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.514 8.034 -3.778 1.00 0.44 H new ATOM 0 HG22 VAL A 56 7.118 7.002 -3.388 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.768 6.441 -3.028 1.00 0.44 H new ATOM 892 N ARG A 57 9.697 3.518 -4.702 1.00 0.39 N ATOM 893 CA ARG A 57 10.653 2.732 -3.915 1.00 0.41 C ATOM 894 C ARG A 57 11.726 3.659 -3.326 1.00 0.46 C ATOM 895 O ARG A 57 12.368 4.415 -4.059 1.00 0.58 O ATOM 896 CB ARG A 57 11.291 1.640 -4.788 1.00 0.48 C ATOM 897 CG ARG A 57 10.285 0.648 -5.371 1.00 0.65 C ATOM 898 CD ARG A 57 10.928 -0.694 -5.692 1.00 0.87 C ATOM 899 NE ARG A 57 11.424 -1.371 -4.490 1.00 0.83 N ATOM 900 CZ ARG A 57 12.203 -2.458 -4.508 1.00 1.10 C ATOM 901 NH1 ARG A 57 12.567 -3.003 -5.658 1.00 1.87 N ATOM 902 NH2 ARG A 57 12.604 -3.009 -3.365 1.00 1.34 N ATOM 0 H ARG A 57 9.937 3.597 -5.690 1.00 0.39 H new ATOM 0 HA ARG A 57 10.127 2.244 -3.095 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.835 2.113 -5.605 1.00 0.48 H new ATOM 0 HB3 ARG A 57 12.022 1.093 -4.193 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.470 0.499 -4.662 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.847 1.066 -6.277 1.00 0.65 H new ATOM 0 HD2 ARG A 57 10.201 -1.333 -6.193 1.00 0.87 H new ATOM 0 HD3 ARG A 57 11.753 -0.543 -6.388 1.00 0.87 H new ATOM 0 HE ARG A 57 11.158 -0.989 -3.582 1.00 0.83 H new ATOM 0 HH11 ARG A 57 12.253 -2.594 -6.538 1.00 1.87 H new ATOM 0 HH12 ARG A 57 13.161 -3.832 -5.664 1.00 1.87 H new ATOM 0 HH21 ARG A 57 12.317 -2.602 -2.475 1.00 1.34 H new ATOM 0 HH22 ARG A 57 13.198 -3.838 -3.379 1.00 1.34 H new ATOM 916 N THR A 58 11.880 3.630 -2.002 1.00 0.44 N ATOM 917 CA THR A 58 12.813 4.519 -1.304 1.00 0.54 C ATOM 918 C THR A 58 13.437 3.809 -0.092 1.00 0.50 C ATOM 919 O THR A 58 12.883 2.835 0.422 1.00 0.44 O ATOM 920 CB THR A 58 12.057 5.800 -0.874 1.00 0.69 C ATOM 921 OG1 THR A 58 12.839 6.616 -0.015 1.00 1.32 O ATOM 922 CG2 THR A 58 10.737 5.529 -0.173 1.00 1.17 C ATOM 0 H THR A 58 11.368 2.997 -1.387 1.00 0.44 H new ATOM 0 HA THR A 58 13.629 4.793 -1.973 1.00 0.54 H new ATOM 0 HB THR A 58 11.854 6.313 -1.814 1.00 0.69 H new ATOM 0 HG1 THR A 58 12.328 7.415 0.232 1.00 1.32 H new ATOM 0 HG21 THR A 58 10.268 6.475 0.097 1.00 1.17 H new ATOM 0 HG22 THR A 58 10.078 4.974 -0.841 1.00 1.17 H new ATOM 0 HG23 THR A 58 10.917 4.943 0.728 1.00 1.17 H new ATOM 930 N ARG A 59 14.594 4.305 0.355 1.00 0.59 N ATOM 931 CA ARG A 59 15.283 3.752 1.519 1.00 0.63 C ATOM 932 C ARG A 59 14.605 4.218 2.813 1.00 0.69 C ATOM 933 O ARG A 59 14.441 5.422 3.033 1.00 0.83 O ATOM 934 CB ARG A 59 16.761 4.188 1.518 1.00 0.78 C ATOM 935 CG ARG A 59 17.717 3.167 0.900 1.00 1.38 C ATOM 936 CD ARG A 59 19.064 3.108 1.622 1.00 1.32 C ATOM 937 NE ARG A 59 19.450 4.391 2.218 1.00 1.45 N ATOM 938 CZ ARG A 59 20.004 5.405 1.550 1.00 1.72 C ATOM 939 NH1 ARG A 59 20.256 5.296 0.252 1.00 2.35 N ATOM 940 NH2 ARG A 59 20.308 6.518 2.200 1.00 2.08 N ATOM 0 H ARG A 59 15.074 5.094 -0.077 1.00 0.59 H new ATOM 0 HA ARG A 59 15.232 2.664 1.466 1.00 0.63 H new ATOM 0 HB2 ARG A 59 16.850 5.128 0.973 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.071 4.384 2.545 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.253 2.181 0.923 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.882 3.417 -0.148 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.018 2.349 2.403 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.834 2.794 0.918 1.00 1.32 H new ATOM 0 HE ARG A 59 19.283 4.518 3.216 1.00 1.45 H new ATOM 0 HH11 ARG A 59 20.026 4.433 -0.241 1.00 2.35 H new ATOM 0 HH12 ARG A 59 20.680 6.075 -0.252 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.118 6.593 3.199 1.00 2.08 H new ATOM 0 HH22 ARG A 59 20.732 7.300 1.701 1.00 2.08 H new ATOM 954 N ASN A 60 14.233 3.268 3.671 1.00 0.68 N ATOM 955 CA ASN A 60 13.586 3.585 4.955 1.00 0.81 C ATOM 956 C ASN A 60 14.625 3.831 6.061 1.00 0.95 C ATOM 957 O ASN A 60 15.823 3.964 5.785 1.00 1.04 O ATOM 958 CB ASN A 60 12.584 2.473 5.352 1.00 0.82 C ATOM 959 CG ASN A 60 13.219 1.162 5.810 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.416 0.936 5.635 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.411 0.288 6.394 1.00 0.83 N ATOM 0 H ASN A 60 14.366 2.271 3.505 1.00 0.68 H new ATOM 0 HA ASN A 60 13.025 4.511 4.831 1.00 0.81 H new ATOM 0 HB2 ASN A 60 11.946 2.849 6.152 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.937 2.267 4.499 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.776 -0.608 6.716 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.424 0.512 6.521 1.00 0.83 H new ATOM 968 N ALA A 61 14.162 3.866 7.315 1.00 1.04 N ATOM 969 CA ALA A 61 15.039 4.103 8.473 1.00 1.20 C ATOM 970 C ALA A 61 16.140 3.034 8.613 1.00 1.20 C ATOM 971 O ALA A 61 17.211 3.315 9.157 1.00 1.38 O ATOM 972 CB ALA A 61 14.208 4.173 9.753 1.00 1.32 C ATOM 0 H ALA A 61 13.180 3.733 7.557 1.00 1.04 H new ATOM 0 HA ALA A 61 15.540 5.056 8.306 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.865 4.349 10.604 1.00 1.32 H new ATOM 0 HB2 ALA A 61 13.489 4.988 9.676 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.676 3.232 9.893 1.00 1.32 H new ATOM 978 N LYS A 62 15.878 1.821 8.106 1.00 1.07 N ATOM 979 CA LYS A 62 16.847 0.717 8.170 1.00 1.12 C ATOM 980 C LYS A 62 17.603 0.527 6.850 1.00 1.01 C ATOM 981 O LYS A 62 18.226 -0.518 6.639 1.00 1.02 O ATOM 982 CB LYS A 62 16.153 -0.599 8.529 1.00 1.21 C ATOM 983 CG LYS A 62 15.644 -0.671 9.964 1.00 1.40 C ATOM 984 CD LYS A 62 15.972 -2.010 10.607 1.00 2.00 C ATOM 985 CE LYS A 62 15.464 -2.086 12.042 1.00 2.34 C ATOM 986 NZ LYS A 62 15.911 -3.329 12.725 1.00 2.62 N ATOM 0 H LYS A 62 15.001 1.579 7.646 1.00 1.07 H new ATOM 0 HA LYS A 62 17.564 0.987 8.946 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.313 -0.750 7.850 1.00 1.21 H new ATOM 0 HB3 LYS A 62 16.850 -1.421 8.362 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.089 0.133 10.550 1.00 1.40 H new ATOM 0 HG3 LYS A 62 14.565 -0.515 9.976 1.00 1.40 H new ATOM 0 HD2 LYS A 62 15.527 -2.814 10.021 1.00 2.00 H new ATOM 0 HD3 LYS A 62 17.051 -2.165 10.594 1.00 2.00 H new ATOM 0 HE2 LYS A 62 15.819 -1.219 12.599 1.00 2.34 H new ATOM 0 HE3 LYS A 62 14.375 -2.043 12.044 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 15.544 -3.342 13.698 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 15.552 -4.157 12.209 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 16.950 -3.359 12.746 1.00 2.62 H new ATOM 1000 N MET A 63 17.568 1.530 5.973 1.00 0.97 N ATOM 1001 CA MET A 63 18.289 1.483 4.690 1.00 0.94 C ATOM 1002 C MET A 63 17.729 0.404 3.736 1.00 0.80 C ATOM 1003 O MET A 63 18.423 -0.028 2.811 1.00 0.86 O ATOM 1004 CB MET A 63 19.804 1.256 4.927 1.00 1.12 C ATOM 1005 CG MET A 63 20.318 1.777 6.265 1.00 1.30 C ATOM 1006 SD MET A 63 22.092 2.116 6.254 1.00 2.18 S ATOM 1007 CE MET A 63 22.118 3.742 5.500 1.00 3.12 C ATOM 0 H MET A 63 17.046 2.393 6.124 1.00 0.97 H new ATOM 0 HA MET A 63 18.140 2.449 4.207 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.013 0.188 4.862 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.361 1.739 4.125 1.00 1.12 H new ATOM 0 HG2 MET A 63 19.781 2.689 6.524 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.098 1.045 7.043 1.00 1.30 H new ATOM 0 HE1 MET A 63 23.148 4.091 5.423 1.00 3.12 H new ATOM 0 HE2 MET A 63 21.677 3.688 4.504 1.00 3.12 H new ATOM 0 HE3 MET A 63 21.545 4.437 6.114 1.00 3.12 H new ATOM 1017 N GLU A 64 16.475 -0.008 3.946 1.00 0.73 N ATOM 1018 CA GLU A 64 15.826 -1.010 3.092 1.00 0.64 C ATOM 1019 C GLU A 64 15.027 -0.328 1.978 1.00 0.52 C ATOM 1020 O GLU A 64 14.317 0.649 2.224 1.00 0.49 O ATOM 1021 CB GLU A 64 14.902 -1.917 3.923 1.00 0.70 C ATOM 1022 CG GLU A 64 15.626 -2.730 4.998 1.00 0.88 C ATOM 1023 CD GLU A 64 16.572 -3.768 4.428 1.00 1.35 C ATOM 1024 OE1 GLU A 64 16.319 -4.258 3.312 1.00 2.03 O ATOM 1025 OE2 GLU A 64 17.560 -4.108 5.103 1.00 1.79 O ATOM 0 H GLU A 64 15.886 0.338 4.703 1.00 0.73 H new ATOM 0 HA GLU A 64 16.604 -1.626 2.641 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.140 -1.301 4.400 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.384 -2.602 3.252 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.187 -2.052 5.641 1.00 0.88 H new ATOM 0 HG3 GLU A 64 14.887 -3.228 5.627 1.00 0.88 H new ATOM 1032 N MET A 65 15.155 -0.849 0.757 1.00 0.52 N ATOM 1033 CA MET A 65 14.445 -0.309 -0.409 1.00 0.48 C ATOM 1034 C MET A 65 12.965 -0.718 -0.377 1.00 0.43 C ATOM 1035 O MET A 65 12.586 -1.755 -0.932 1.00 0.62 O ATOM 1036 CB MET A 65 15.110 -0.814 -1.704 1.00 0.58 C ATOM 1037 CG MET A 65 16.612 -0.552 -1.776 1.00 0.71 C ATOM 1038 SD MET A 65 17.026 1.203 -1.705 1.00 1.38 S ATOM 1039 CE MET A 65 16.468 1.753 -3.317 1.00 1.18 C ATOM 0 H MET A 65 15.749 -1.651 0.546 1.00 0.52 H new ATOM 0 HA MET A 65 14.500 0.779 -0.380 1.00 0.48 H new ATOM 0 HB2 MET A 65 14.934 -1.886 -1.796 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.628 -0.337 -2.557 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.105 -1.070 -0.953 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.005 -0.975 -2.700 1.00 0.71 H new ATOM 0 HE1 MET A 65 16.814 2.771 -3.494 1.00 1.18 H new ATOM 0 HE2 MET A 65 16.871 1.094 -4.086 1.00 1.18 H new ATOM 0 HE3 MET A 65 15.379 1.729 -3.353 1.00 1.18 H new ATOM 1049 N VAL A 66 12.133 0.085 0.296 1.00 0.32 N ATOM 1050 CA VAL A 66 10.706 -0.219 0.448 1.00 0.28 C ATOM 1051 C VAL A 66 9.802 0.798 -0.255 1.00 0.25 C ATOM 1052 O VAL A 66 10.225 1.892 -0.628 1.00 0.30 O ATOM 1053 CB VAL A 66 10.299 -0.321 1.943 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.007 -1.491 2.620 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.605 0.973 2.685 1.00 0.31 C ATOM 0 H VAL A 66 12.425 0.953 0.745 1.00 0.32 H new ATOM 0 HA VAL A 66 10.561 -1.187 -0.033 1.00 0.28 H new ATOM 0 HB VAL A 66 9.223 -0.494 1.980 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.706 -1.542 3.666 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.736 -2.420 2.119 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.086 -1.348 2.559 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.309 0.872 3.729 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.674 1.181 2.629 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.051 1.794 2.229 1.00 0.31 H new ATOM 1065 N TYR A 67 8.541 0.405 -0.420 1.00 0.23 N ATOM 1066 CA TYR A 67 7.518 1.231 -1.047 1.00 0.22 C ATOM 1067 C TYR A 67 7.028 2.325 -0.102 1.00 0.23 C ATOM 1068 O TYR A 67 6.721 2.061 1.064 1.00 0.36 O ATOM 1069 CB TYR A 67 6.312 0.365 -1.455 1.00 0.22 C ATOM 1070 CG TYR A 67 6.492 -0.446 -2.722 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.976 0.143 -3.882 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.094 -1.780 -2.781 1.00 1.15 C ATOM 1073 CE1 TYR A 67 7.104 -0.579 -5.050 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.217 -2.514 -3.947 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.724 -1.908 -5.081 1.00 0.26 C ATOM 1076 OH TYR A 67 6.846 -2.629 -6.244 1.00 0.32 O ATOM 0 H TYR A 67 8.199 -0.507 -0.118 1.00 0.23 H new ATOM 0 HA TYR A 67 7.968 1.693 -1.926 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.083 -0.318 -0.637 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.446 1.015 -1.580 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.257 1.186 -3.870 1.00 1.16 H new ATOM 0 HD2 TYR A 67 5.682 -2.250 -1.900 1.00 1.15 H new ATOM 0 HE1 TYR A 67 7.500 -0.108 -5.938 1.00 1.13 H new ATOM 0 HE2 TYR A 67 5.919 -3.552 -3.971 1.00 1.19 H new ATOM 0 HH TYR A 67 6.536 -3.546 -6.094 1.00 0.32 H new ATOM 1086 N CYS A 68 6.883 3.528 -0.641 1.00 0.17 N ATOM 1087 CA CYS A 68 6.338 4.668 0.091 1.00 0.17 C ATOM 1088 C CYS A 68 5.420 5.463 -0.829 1.00 0.20 C ATOM 1089 O CYS A 68 5.340 5.196 -2.032 1.00 0.27 O ATOM 1090 CB CYS A 68 7.455 5.567 0.643 1.00 0.16 C ATOM 1091 SG CYS A 68 6.901 6.834 1.811 1.00 1.61 S ATOM 0 H CYS A 68 7.141 3.744 -1.604 1.00 0.17 H new ATOM 0 HA CYS A 68 5.769 4.295 0.943 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.198 4.939 1.135 1.00 0.16 H new ATOM 0 HB3 CYS A 68 7.955 6.057 -0.193 1.00 0.16 H new ATOM 0 HG CYS A 68 7.807 7.005 2.727 1.00 1.61 H new ATOM 1097 N LEU A 69 4.711 6.429 -0.257 1.00 0.21 N ATOM 1098 CA LEU A 69 3.758 7.237 -1.017 1.00 0.25 C ATOM 1099 C LEU A 69 4.222 8.692 -1.159 1.00 0.30 C ATOM 1100 O LEU A 69 4.663 9.300 -0.180 1.00 0.41 O ATOM 1101 CB LEU A 69 2.380 7.189 -0.339 1.00 0.36 C ATOM 1102 CG LEU A 69 1.196 7.065 -1.299 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.324 5.813 -2.162 1.00 0.61 C ATOM 1104 CD2 LEU A 69 -0.113 7.051 -0.523 1.00 0.94 C ATOM 0 H LEU A 69 4.776 6.674 0.731 1.00 0.21 H new ATOM 0 HA LEU A 69 3.692 6.816 -2.020 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.360 6.346 0.351 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.253 8.092 0.258 1.00 0.36 H new ATOM 0 HG LEU A 69 1.198 7.931 -1.961 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.470 5.747 -2.836 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.244 5.865 -2.745 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.350 4.931 -1.522 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.947 6.962 -1.219 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.121 6.204 0.163 1.00 0.94 H new ATOM 0 HD23 LEU A 69 -0.210 7.977 0.044 1.00 0.94 H new ATOM 1116 N PRO A 70 4.056 9.299 -2.368 1.00 0.37 N ATOM 1117 CA PRO A 70 4.397 10.719 -2.619 1.00 0.51 C ATOM 1118 C PRO A 70 3.491 11.693 -1.846 1.00 0.71 C ATOM 1119 O PRO A 70 3.047 11.414 -0.730 1.00 1.00 O ATOM 1120 CB PRO A 70 4.184 10.876 -4.146 1.00 0.70 C ATOM 1121 CG PRO A 70 4.148 9.488 -4.680 1.00 0.64 C ATOM 1122 CD PRO A 70 3.537 8.656 -3.596 1.00 0.41 C ATOM 0 HA PRO A 70 5.408 10.956 -2.288 1.00 0.51 H new ATOM 0 HB2 PRO A 70 3.256 11.405 -4.362 1.00 0.70 H new ATOM 0 HB3 PRO A 70 4.991 11.451 -4.599 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.558 9.435 -5.595 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.150 9.137 -4.926 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.448 8.675 -3.635 1.00 0.41 H new ATOM 0 HD3 PRO A 70 3.840 7.611 -3.666 1.00 0.41 H new