USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0166 K(o=-0.017,f=-2.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 56:sc= 1.11 USER MOD Single : A 26 TYR OH : rot -17:sc= -1.84 USER MOD Single : A 30 THR OG1 : rot -44:sc= 1.14 USER MOD Single : A 31 SER OG : rot 180:sc= 0.181 USER MOD Single : A 33 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0069) USER MOD Single : A 34 CYS SG : rot -140:sc= -0.0535 USER MOD Single : A 36 GLN : amide:sc= -1.08 K(o=-1.1,f=-2.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0622) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00136 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 157:sc= -0.0173 (180deg=-0.212) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 61 SER OG : rot 88:sc= 0.34 USER MOD Single : A 62 MET CE :methyl 139:sc= -0.205 (180deg=-1.21) USER MOD Single : A 63 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0312) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -1.9 X(o=-1.9,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.878 -3.512 -14.408 1.00 1.73 N ATOM 114 CA CYS A 10 -9.170 -4.789 -14.444 1.00 1.73 C ATOM 115 C CYS A 10 -9.563 -5.651 -13.248 1.00 1.76 C ATOM 116 O CYS A 10 -9.939 -5.141 -12.193 1.00 2.04 O ATOM 117 CB CYS A 10 -7.657 -4.567 -14.417 1.00 1.70 C ATOM 118 SG CYS A 10 -6.813 -6.127 -14.775 1.00 2.06 S ATOM 0 HA CYS A 10 -9.446 -5.297 -15.368 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.376 -3.812 -15.151 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.351 -4.191 -13.441 1.00 1.70 H new ATOM 123 N PHE A 11 -9.470 -6.966 -13.428 1.00 1.84 N ATOM 124 CA PHE A 11 -9.820 -7.897 -12.357 1.00 1.87 C ATOM 125 C PHE A 11 -8.649 -8.821 -12.035 1.00 1.89 C ATOM 126 O PHE A 11 -8.381 -9.121 -10.872 1.00 2.03 O ATOM 127 CB PHE A 11 -11.034 -8.735 -12.757 1.00 2.02 C ATOM 128 CG PHE A 11 -12.251 -7.846 -12.800 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.783 -7.335 -11.611 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.842 -7.524 -14.028 1.00 2.39 C ATOM 131 CE1 PHE A 11 -13.906 -6.502 -11.648 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.967 -6.692 -14.065 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.499 -6.181 -12.874 1.00 2.16 C ATOM 0 H PHE A 11 -9.159 -7.408 -14.293 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.061 -7.312 -11.470 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.869 -9.195 -13.731 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.184 -9.545 -12.043 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.326 -7.584 -10.664 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.430 -7.917 -14.946 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.315 -6.107 -10.730 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.425 -6.444 -15.011 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.367 -5.539 -12.902 1.00 2.16 H new ATOM 143 N ASN A 12 -7.954 -9.270 -13.077 1.00 1.97 N ATOM 144 CA ASN A 12 -6.809 -10.156 -12.889 1.00 2.02 C ATOM 145 C ASN A 12 -5.641 -9.386 -12.273 1.00 1.88 C ATOM 146 O ASN A 12 -4.632 -9.120 -12.927 1.00 1.90 O ATOM 147 CB ASN A 12 -6.372 -10.758 -14.227 1.00 2.19 C ATOM 148 CG ASN A 12 -7.124 -12.063 -14.469 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.562 -13.148 -14.315 1.00 3.12 O ATOM 150 ND2 ASN A 12 -8.373 -12.023 -14.843 1.00 3.11 N ATOM 0 H ASN A 12 -8.160 -9.039 -14.049 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.106 -10.960 -12.216 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.572 -10.056 -15.036 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.297 -10.941 -14.222 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -8.884 -12.890 -15.008 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -8.839 -11.124 -14.971 1.00 3.11 H new ATOM 157 N LEU A 13 -5.797 -9.026 -11.003 1.00 1.77 N ATOM 158 CA LEU A 13 -4.759 -8.281 -10.295 1.00 1.64 C ATOM 159 C LEU A 13 -3.504 -9.131 -10.134 1.00 1.72 C ATOM 160 O LEU A 13 -3.538 -10.352 -10.285 1.00 1.94 O ATOM 161 CB LEU A 13 -5.255 -7.854 -8.915 1.00 1.56 C ATOM 162 CG LEU A 13 -6.537 -7.034 -9.070 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.275 -6.989 -7.734 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.184 -5.609 -9.509 1.00 1.39 C ATOM 0 H LEU A 13 -6.625 -9.235 -10.446 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.521 -7.396 -10.884 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.443 -8.731 -8.296 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.491 -7.264 -8.408 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.176 -7.496 -9.823 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.189 -6.405 -7.843 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.527 -8.003 -7.423 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.637 -6.527 -6.981 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.098 -5.025 -9.619 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.545 -5.145 -8.758 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -5.657 -5.642 -10.463 1.00 1.39 H new ATOM 176 N ALA A 14 -2.392 -8.468 -9.827 1.00 1.59 N ATOM 177 CA ALA A 14 -1.123 -9.168 -9.650 1.00 1.66 C ATOM 178 C ALA A 14 -0.933 -9.570 -8.191 1.00 1.65 C ATOM 179 O ALA A 14 -1.252 -8.810 -7.275 1.00 1.57 O ATOM 180 CB ALA A 14 0.043 -8.275 -10.075 1.00 1.59 C ATOM 0 H ALA A 14 -2.343 -7.458 -9.697 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.143 -10.062 -10.273 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.982 -8.812 -9.937 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.069 -8.005 -11.125 1.00 1.59 H new ATOM 0 HB3 ALA A 14 0.049 -7.371 -9.467 1.00 1.59 H new ATOM 186 N ASN A 15 -0.406 -10.773 -7.986 1.00 1.79 N ATOM 187 CA ASN A 15 -0.171 -11.272 -6.633 1.00 1.82 C ATOM 188 C ASN A 15 1.261 -10.973 -6.205 1.00 1.80 C ATOM 189 O ASN A 15 1.530 -10.682 -5.040 1.00 1.76 O ATOM 190 CB ASN A 15 -0.409 -12.781 -6.565 1.00 2.04 C ATOM 191 CG ASN A 15 0.431 -13.480 -7.630 1.00 2.36 C ATOM 192 OD1 ASN A 15 0.087 -13.460 -8.812 1.00 2.95 O ATOM 193 ND2 ASN A 15 1.523 -14.101 -7.278 1.00 2.78 N ATOM 0 H ASN A 15 -0.135 -11.416 -8.730 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.867 -10.770 -5.961 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.147 -13.157 -5.576 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -1.466 -13.000 -6.719 1.00 2.04 H new ATOM 0 HD21 ASN A 15 2.092 -14.570 -7.982 1.00 2.78 H new ATOM 0 HD22 ASN A 15 1.807 -14.117 -6.299 1.00 2.78 H new ATOM 200 N ARG A 16 2.177 -11.045 -7.166 1.00 1.88 N ATOM 201 CA ARG A 16 3.584 -10.776 -6.887 1.00 1.89 C ATOM 202 C ARG A 16 3.806 -9.279 -6.707 1.00 1.70 C ATOM 203 O ARG A 16 2.936 -8.467 -7.023 1.00 1.66 O ATOM 204 CB ARG A 16 4.464 -11.277 -8.034 1.00 2.03 C ATOM 205 CG ARG A 16 5.877 -11.549 -7.514 1.00 2.27 C ATOM 206 CD ARG A 16 6.569 -12.567 -8.423 1.00 2.52 C ATOM 207 NE ARG A 16 6.366 -13.929 -7.924 1.00 3.05 N ATOM 208 CZ ARG A 16 6.792 -15.007 -8.599 1.00 3.51 C ATOM 209 NH1 ARG A 16 7.413 -14.888 -9.749 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.583 -16.196 -8.104 1.00 4.27 N ATOM 0 H ARG A 16 1.973 -11.285 -8.136 1.00 1.88 H new ATOM 0 HA ARG A 16 3.855 -11.300 -5.971 1.00 1.89 H new ATOM 0 HB2 ARG A 16 4.041 -12.187 -8.460 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.496 -10.536 -8.832 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.450 -10.622 -7.486 1.00 2.27 H new ATOM 0 HG3 ARG A 16 5.833 -11.928 -6.493 1.00 2.27 H new ATOM 0 HD2 ARG A 16 6.176 -12.483 -9.436 1.00 2.52 H new ATOM 0 HD3 ARG A 16 7.636 -12.349 -8.476 1.00 2.52 H new ATOM 0 HE ARG A 16 5.885 -14.062 -7.034 1.00 3.05 H new ATOM 0 HH11 ARG A 16 7.580 -13.963 -10.145 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.729 -15.720 -10.246 1.00 3.65 H new ATOM 0 HH21 ARG A 16 6.100 -16.299 -7.212 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.903 -17.022 -8.609 1.00 4.27 H new ATOM 224 N LYS A 17 4.980 -8.920 -6.196 1.00 1.67 N ATOM 225 CA LYS A 17 5.302 -7.513 -5.981 1.00 1.53 C ATOM 226 C LYS A 17 6.182 -6.987 -7.109 1.00 1.51 C ATOM 227 O LYS A 17 7.185 -7.601 -7.476 1.00 1.61 O ATOM 228 CB LYS A 17 6.021 -7.315 -4.642 1.00 1.59 C ATOM 229 CG LYS A 17 7.194 -8.292 -4.527 1.00 1.98 C ATOM 230 CD LYS A 17 8.052 -7.915 -3.318 1.00 2.07 C ATOM 231 CE LYS A 17 9.495 -8.362 -3.557 1.00 2.71 C ATOM 232 NZ LYS A 17 10.427 -7.415 -2.881 1.00 3.18 N ATOM 0 H LYS A 17 5.715 -9.574 -5.926 1.00 1.67 H new ATOM 0 HA LYS A 17 4.365 -6.957 -5.965 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.382 -6.290 -4.562 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.324 -7.473 -3.819 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.823 -9.311 -4.420 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.795 -8.265 -5.436 1.00 1.98 H new ATOM 0 HD2 LYS A 17 8.016 -6.838 -3.155 1.00 2.07 H new ATOM 0 HD3 LYS A 17 7.658 -8.387 -2.418 1.00 2.07 H new ATOM 0 HE2 LYS A 17 9.643 -9.371 -3.172 1.00 2.71 H new ATOM 0 HE3 LYS A 17 9.705 -8.394 -4.626 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 11.408 -7.719 -3.043 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 10.292 -6.459 -3.268 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 10.232 -7.406 -1.860 1.00 3.18 H new ATOM 246 N ILE A 18 5.792 -5.840 -7.655 1.00 1.40 N ATOM 247 CA ILE A 18 6.545 -5.226 -8.747 1.00 1.41 C ATOM 248 C ILE A 18 7.614 -4.281 -8.178 1.00 1.34 C ATOM 249 O ILE A 18 7.351 -3.564 -7.213 1.00 1.25 O ATOM 250 CB ILE A 18 5.599 -4.431 -9.654 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.460 -5.342 -10.121 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.362 -3.909 -10.873 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.424 -4.516 -10.886 1.00 1.39 C ATOM 0 H ILE A 18 4.965 -5.319 -7.363 1.00 1.40 H new ATOM 0 HA ILE A 18 7.026 -6.013 -9.327 1.00 1.41 H new ATOM 0 HB ILE A 18 5.192 -3.587 -9.097 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.852 -6.134 -10.759 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.993 -5.826 -9.263 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.683 -3.345 -11.513 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.174 -3.260 -10.544 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.773 -4.749 -11.432 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.614 -5.165 -11.218 1.00 1.39 H new ATOM 0 HD12 ILE A 18 3.023 -3.740 -10.233 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.896 -4.053 -11.753 1.00 1.39 H new ATOM 265 N PRO A 19 8.830 -4.260 -8.756 1.00 1.42 N ATOM 266 CA PRO A 19 9.901 -3.377 -8.257 1.00 1.41 C ATOM 267 C PRO A 19 9.726 -1.928 -8.698 1.00 1.34 C ATOM 268 O PRO A 19 9.034 -1.635 -9.673 1.00 1.33 O ATOM 269 CB PRO A 19 11.151 -3.990 -8.869 1.00 1.55 C ATOM 270 CG PRO A 19 10.709 -4.777 -10.095 1.00 1.63 C ATOM 271 CD PRO A 19 9.219 -5.091 -9.922 1.00 1.56 C ATOM 0 HA PRO A 19 9.921 -3.323 -7.169 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.865 -3.214 -9.146 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.651 -4.642 -8.152 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.877 -4.199 -11.004 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.287 -5.696 -10.191 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.646 -4.829 -10.812 1.00 1.56 H new ATOM 0 HD3 PRO A 19 9.050 -6.151 -9.735 1.00 1.56 H new ATOM 279 N LEU A 20 10.358 -1.026 -7.956 1.00 1.32 N ATOM 280 CA LEU A 20 10.268 0.401 -8.257 1.00 1.31 C ATOM 281 C LEU A 20 11.222 0.780 -9.384 1.00 1.40 C ATOM 282 O LEU A 20 10.888 1.583 -10.256 1.00 1.43 O ATOM 283 CB LEU A 20 10.608 1.230 -7.016 1.00 1.31 C ATOM 284 CG LEU A 20 9.756 0.761 -5.834 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.294 1.375 -4.540 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.304 1.201 -6.041 1.00 1.19 C ATOM 0 H LEU A 20 10.935 -1.253 -7.146 1.00 1.32 H new ATOM 0 HA LEU A 20 9.245 0.611 -8.569 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.667 1.128 -6.777 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.426 2.287 -7.211 1.00 1.31 H new ATOM 0 HG LEU A 20 9.800 -0.326 -5.767 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.687 1.041 -3.699 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.327 1.060 -4.390 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.252 2.462 -4.608 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.699 0.866 -5.199 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.260 2.288 -6.111 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.919 0.762 -6.961 1.00 1.19 H new ATOM 298 N GLN A 21 12.416 0.198 -9.353 1.00 1.48 N ATOM 299 CA GLN A 21 13.422 0.486 -10.374 1.00 1.59 C ATOM 300 C GLN A 21 12.906 0.122 -11.764 1.00 1.61 C ATOM 301 O GLN A 21 13.285 0.736 -12.761 1.00 1.69 O ATOM 302 CB GLN A 21 14.704 -0.301 -10.097 1.00 1.68 C ATOM 303 CG GLN A 21 15.851 0.282 -10.925 1.00 1.78 C ATOM 304 CD GLN A 21 17.170 0.059 -10.193 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.519 0.814 -9.284 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.933 -0.941 -10.538 1.00 2.28 N ATOM 0 H GLN A 21 12.711 -0.470 -8.641 1.00 1.48 H new ATOM 0 HA GLN A 21 13.633 1.555 -10.339 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.948 -0.256 -9.036 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.559 -1.352 -10.347 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.883 -0.191 -11.906 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.690 1.347 -11.090 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.645 -1.567 -11.290 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.818 -1.098 -10.055 1.00 2.28 H new ATOM 315 N ARG A 22 12.039 -0.883 -11.819 1.00 1.58 N ATOM 316 CA ARG A 22 11.477 -1.324 -13.091 1.00 1.64 C ATOM 317 C ARG A 22 10.150 -0.616 -13.394 1.00 1.57 C ATOM 318 O ARG A 22 9.625 -0.719 -14.503 1.00 1.65 O ATOM 319 CB ARG A 22 11.236 -2.832 -13.058 1.00 1.67 C ATOM 320 CG ARG A 22 11.389 -3.408 -14.466 1.00 1.81 C ATOM 321 CD ARG A 22 11.936 -4.834 -14.377 1.00 2.19 C ATOM 322 NE ARG A 22 11.115 -5.647 -13.475 1.00 2.69 N ATOM 323 CZ ARG A 22 9.897 -6.085 -13.822 1.00 3.31 C ATOM 324 NH1 ARG A 22 9.379 -5.804 -14.994 1.00 3.61 N ATOM 325 NH2 ARG A 22 9.212 -6.807 -12.976 1.00 4.07 N ATOM 0 H ARG A 22 11.712 -1.404 -11.005 1.00 1.58 H new ATOM 0 HA ARG A 22 12.193 -1.073 -13.873 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.944 -3.309 -12.380 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.237 -3.042 -12.675 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.426 -3.408 -14.977 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.063 -2.785 -15.054 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.952 -5.286 -15.369 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.966 -4.813 -14.020 1.00 2.19 H new ATOM 0 HE ARG A 22 11.482 -5.887 -12.554 1.00 2.69 H new ATOM 0 HH11 ARG A 22 9.905 -5.241 -15.663 1.00 3.61 H new ATOM 0 HH12 ARG A 22 8.450 -6.148 -15.237 1.00 3.61 H new ATOM 0 HH21 ARG A 22 9.605 -7.032 -12.062 1.00 4.07 H new ATOM 0 HH22 ARG A 22 8.284 -7.146 -13.229 1.00 4.07 H new ATOM 339 N LEU A 23 9.605 0.096 -12.404 1.00 1.46 N ATOM 340 CA LEU A 23 8.339 0.798 -12.595 1.00 1.41 C ATOM 341 C LEU A 23 8.539 2.076 -13.405 1.00 1.51 C ATOM 342 O LEU A 23 9.544 2.772 -13.265 1.00 1.58 O ATOM 343 CB LEU A 23 7.719 1.163 -11.239 1.00 1.30 C ATOM 344 CG LEU A 23 6.621 0.158 -10.883 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.152 0.401 -9.441 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.442 0.336 -11.843 1.00 1.22 C ATOM 0 H LEU A 23 10.015 0.199 -11.476 1.00 1.46 H new ATOM 0 HA LEU A 23 7.671 0.130 -13.139 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.488 1.165 -10.466 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.304 2.170 -11.278 1.00 1.30 H new ATOM 0 HG LEU A 23 7.011 -0.856 -10.969 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.370 -0.315 -9.187 1.00 1.12 H new ATOM 0 HD12 LEU A 23 6.993 0.276 -8.759 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.760 1.414 -9.352 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.658 -0.378 -11.592 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.051 1.350 -11.755 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.777 0.164 -12.866 1.00 1.22 H new ATOM 358 N GLU A 24 7.555 2.377 -14.247 1.00 1.55 N ATOM 359 CA GLU A 24 7.605 3.577 -15.076 1.00 1.66 C ATOM 360 C GLU A 24 6.496 4.549 -14.669 1.00 1.63 C ATOM 361 O GLU A 24 6.672 5.766 -14.712 1.00 1.71 O ATOM 362 CB GLU A 24 7.436 3.211 -16.554 1.00 1.79 C ATOM 363 CG GLU A 24 8.813 3.078 -17.211 1.00 2.10 C ATOM 364 CD GLU A 24 8.701 3.403 -18.696 1.00 2.48 C ATOM 365 OE1 GLU A 24 7.981 4.332 -19.027 1.00 2.89 O ATOM 366 OE2 GLU A 24 9.337 2.721 -19.482 1.00 3.03 O ATOM 0 H GLU A 24 6.717 1.810 -14.373 1.00 1.55 H new ATOM 0 HA GLU A 24 8.575 4.052 -14.930 1.00 1.66 H new ATOM 0 HB2 GLU A 24 6.886 2.275 -16.647 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.851 3.976 -17.064 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.523 3.753 -16.733 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.195 2.066 -17.077 1.00 2.10 H new ATOM 373 N SER A 25 5.352 3.993 -14.273 1.00 1.54 N ATOM 374 CA SER A 25 4.213 4.807 -13.858 1.00 1.52 C ATOM 375 C SER A 25 3.057 3.902 -13.439 1.00 1.41 C ATOM 376 O SER A 25 3.206 2.683 -13.364 1.00 1.40 O ATOM 377 CB SER A 25 3.758 5.715 -15.006 1.00 1.67 C ATOM 378 OG SER A 25 4.314 7.011 -14.826 1.00 2.07 O ATOM 0 H SER A 25 5.190 2.987 -14.231 1.00 1.54 H new ATOM 0 HA SER A 25 4.517 5.427 -13.015 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.076 5.299 -15.962 1.00 1.67 H new ATOM 0 HB3 SER A 25 2.670 5.773 -15.030 1.00 1.67 H new ATOM 0 HG SER A 25 5.289 6.941 -14.751 1.00 2.07 H new ATOM 384 N TYR A 26 1.903 4.506 -13.169 1.00 1.39 N ATOM 385 CA TYR A 26 0.735 3.729 -12.765 1.00 1.30 C ATOM 386 C TYR A 26 -0.554 4.444 -13.172 1.00 1.36 C ATOM 387 O TYR A 26 -0.588 5.668 -13.305 1.00 1.44 O ATOM 388 CB TYR A 26 0.755 3.459 -11.245 1.00 1.15 C ATOM 389 CG TYR A 26 0.400 4.702 -10.447 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.133 5.885 -10.614 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.664 4.662 -9.536 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.802 7.024 -9.870 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.993 5.801 -8.793 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.261 6.982 -8.961 1.00 1.19 C ATOM 395 OH TYR A 26 -0.587 8.106 -8.228 1.00 1.28 O ATOM 0 H TYR A 26 1.752 5.513 -13.221 1.00 1.39 H new ATOM 0 HA TYR A 26 0.770 2.769 -13.279 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.051 2.661 -11.008 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.744 3.108 -10.951 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.953 5.918 -11.316 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.230 3.751 -9.407 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.367 7.935 -9.998 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.812 5.769 -8.090 1.00 1.73 H new ATOM 0 HH TYR A 26 0.160 8.740 -8.251 1.00 1.28 H new ATOM 405 N ARG A 27 -1.610 3.664 -13.374 1.00 1.34 N ATOM 406 CA ARG A 27 -2.896 4.232 -13.772 1.00 1.42 C ATOM 407 C ARG A 27 -4.010 3.722 -12.863 1.00 1.32 C ATOM 408 O ARG A 27 -4.568 2.646 -13.083 1.00 1.29 O ATOM 409 CB ARG A 27 -3.215 3.860 -15.227 1.00 1.57 C ATOM 410 CG ARG A 27 -3.733 5.091 -15.977 1.00 1.91 C ATOM 411 CD ARG A 27 -2.548 5.883 -16.535 1.00 2.15 C ATOM 412 NE ARG A 27 -2.951 6.654 -17.714 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.622 7.811 -17.616 1.00 2.96 C ATOM 414 NH1 ARG A 27 -3.958 8.305 -16.450 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.948 8.455 -18.703 1.00 3.60 N ATOM 0 H ARG A 27 -1.604 2.649 -13.271 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.831 5.316 -13.683 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.321 3.474 -15.717 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.961 3.066 -15.254 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.394 4.785 -16.788 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.320 5.718 -15.307 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.160 6.555 -15.770 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -1.740 5.201 -16.799 1.00 2.15 H new ATOM 0 HE ARG A 27 -2.713 6.299 -18.640 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -3.709 7.808 -15.595 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.468 9.187 -16.398 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -3.692 8.078 -19.615 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -4.458 9.336 -18.640 1.00 3.60 H new ATOM 429 N ARG A 28 -4.332 4.509 -11.840 1.00 1.31 N ATOM 430 CA ARG A 28 -5.386 4.133 -10.904 1.00 1.25 C ATOM 431 C ARG A 28 -6.753 4.301 -11.556 1.00 1.35 C ATOM 432 O ARG A 28 -6.956 5.181 -12.393 1.00 1.48 O ATOM 433 CB ARG A 28 -5.321 4.999 -9.643 1.00 1.26 C ATOM 434 CG ARG A 28 -6.324 4.483 -8.608 1.00 1.25 C ATOM 435 CD ARG A 28 -5.923 4.978 -7.218 1.00 1.52 C ATOM 436 NE ARG A 28 -6.569 6.259 -6.919 1.00 1.69 N ATOM 437 CZ ARG A 28 -6.208 7.012 -5.870 1.00 2.01 C ATOM 438 NH1 ARG A 28 -5.252 6.631 -5.056 1.00 2.51 N ATOM 439 NH2 ARG A 28 -6.820 8.144 -5.653 1.00 2.49 N ATOM 0 H ARG A 28 -3.883 5.403 -11.639 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.238 3.089 -10.629 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.313 4.979 -9.228 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.542 6.037 -9.892 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.328 4.830 -8.854 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.351 3.393 -8.624 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.205 4.239 -6.468 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -4.840 5.090 -7.165 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.317 6.588 -7.529 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -4.768 5.747 -5.216 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -4.992 7.219 -4.264 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -7.566 8.449 -6.279 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -6.553 8.724 -4.858 1.00 2.49 H new ATOM 453 N ILE A 29 -7.688 3.442 -11.164 1.00 1.33 N ATOM 454 CA ILE A 29 -9.034 3.495 -11.715 1.00 1.45 C ATOM 455 C ILE A 29 -10.068 3.474 -10.593 1.00 1.43 C ATOM 456 O ILE A 29 -9.957 2.705 -9.639 1.00 1.36 O ATOM 457 CB ILE A 29 -9.275 2.301 -12.641 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.155 2.222 -13.681 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.614 2.474 -13.353 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.301 0.933 -14.492 1.00 1.70 C ATOM 0 H ILE A 29 -7.539 2.707 -10.473 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.134 4.421 -12.282 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.288 1.384 -12.052 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.197 3.087 -14.343 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.184 2.245 -13.187 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.787 1.624 -14.013 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.414 2.529 -12.615 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.598 3.392 -13.940 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.503 0.877 -15.233 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.237 0.074 -13.824 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.267 0.929 -14.998 1.00 1.70 H new ATOM 472 N THR A 30 -11.077 4.331 -10.723 1.00 1.59 N ATOM 473 CA THR A 30 -12.134 4.408 -9.719 1.00 1.64 C ATOM 474 C THR A 30 -13.260 5.317 -10.202 1.00 1.87 C ATOM 475 O THR A 30 -13.874 6.043 -9.419 1.00 2.31 O ATOM 476 CB THR A 30 -11.579 4.948 -8.397 1.00 1.74 C ATOM 477 OG1 THR A 30 -12.643 5.107 -7.467 1.00 2.30 O ATOM 478 CG2 THR A 30 -10.902 6.299 -8.638 1.00 2.22 C ATOM 0 H THR A 30 -11.185 4.976 -11.506 1.00 1.59 H new ATOM 0 HA THR A 30 -12.525 3.403 -9.560 1.00 1.64 H new ATOM 0 HB THR A 30 -10.848 4.246 -7.996 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.411 5.519 -7.916 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.508 6.682 -7.697 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.086 6.175 -9.350 1.00 2.22 H new ATOM 0 HG23 THR A 30 -11.630 7.004 -9.040 1.00 2.22 H new ATOM 486 N SER A 31 -13.523 5.271 -11.505 1.00 2.05 N ATOM 487 CA SER A 31 -14.574 6.093 -12.091 1.00 2.29 C ATOM 488 C SER A 31 -15.947 5.603 -11.644 1.00 2.24 C ATOM 489 O SER A 31 -16.061 4.723 -10.791 1.00 2.70 O ATOM 490 CB SER A 31 -14.501 6.046 -13.618 1.00 3.07 C ATOM 491 OG SER A 31 -15.355 7.044 -14.160 1.00 3.47 O ATOM 0 H SER A 31 -13.026 4.678 -12.170 1.00 2.05 H new ATOM 0 HA SER A 31 -14.427 7.118 -11.752 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.476 6.209 -13.950 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.799 5.061 -13.978 1.00 3.07 H new ATOM 0 HG SER A 31 -15.309 7.018 -15.139 1.00 3.47 H new ATOM 497 N GLY A 32 -16.987 6.185 -12.233 1.00 2.23 N ATOM 498 CA GLY A 32 -18.355 5.803 -11.891 1.00 2.54 C ATOM 499 C GLY A 32 -18.834 4.655 -12.775 1.00 2.44 C ATOM 500 O GLY A 32 -19.652 3.834 -12.361 1.00 2.68 O ATOM 0 H GLY A 32 -16.912 6.915 -12.942 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.403 5.506 -10.843 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.017 6.660 -12.010 1.00 2.54 H new ATOM 504 N LYS A 33 -18.316 4.608 -14.000 1.00 2.37 N ATOM 505 CA LYS A 33 -18.699 3.556 -14.939 1.00 2.49 C ATOM 506 C LYS A 33 -18.138 2.211 -14.492 1.00 2.30 C ATOM 507 O LYS A 33 -18.776 1.171 -14.655 1.00 2.48 O ATOM 508 CB LYS A 33 -18.176 3.872 -16.341 1.00 2.87 C ATOM 509 CG LYS A 33 -18.698 5.241 -16.785 1.00 3.62 C ATOM 510 CD LYS A 33 -20.072 5.076 -17.437 1.00 4.07 C ATOM 511 CE LYS A 33 -19.898 4.603 -18.883 1.00 4.74 C ATOM 512 NZ LYS A 33 -19.590 5.772 -19.755 1.00 5.35 N ATOM 0 H LYS A 33 -17.638 5.278 -14.363 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.788 3.506 -14.960 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.086 3.869 -16.343 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -18.499 3.103 -17.043 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -18.768 5.911 -15.928 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.002 5.697 -17.489 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -20.668 4.356 -16.877 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -20.613 6.022 -17.415 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -19.094 3.870 -18.943 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.807 4.109 -19.227 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -19.539 5.462 -20.746 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -20.338 6.487 -19.654 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -18.677 6.184 -19.474 1.00 5.35 H new ATOM 526 N CYS A 34 -16.936 2.242 -13.924 1.00 2.10 N ATOM 527 CA CYS A 34 -16.293 1.017 -13.453 1.00 1.97 C ATOM 528 C CYS A 34 -17.149 0.337 -12.373 1.00 2.00 C ATOM 529 O CYS A 34 -17.695 1.012 -11.501 1.00 2.06 O ATOM 530 CB CYS A 34 -14.907 1.325 -12.865 1.00 1.79 C ATOM 531 SG CYS A 34 -13.611 0.899 -14.056 1.00 1.82 S ATOM 0 H CYS A 34 -16.391 3.092 -13.779 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.186 0.349 -14.308 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.840 2.382 -12.607 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.762 0.762 -11.943 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.610 0.353 -13.431 1.00 1.82 H new ATOM 536 N PRO A 35 -17.268 -1.003 -12.402 1.00 2.03 N ATOM 537 CA PRO A 35 -18.056 -1.731 -11.392 1.00 2.12 C ATOM 538 C PRO A 35 -17.258 -1.990 -10.117 1.00 1.98 C ATOM 539 O PRO A 35 -17.802 -1.996 -9.013 1.00 2.08 O ATOM 540 CB PRO A 35 -18.370 -3.039 -12.107 1.00 2.27 C ATOM 541 CG PRO A 35 -17.295 -3.238 -13.170 1.00 2.22 C ATOM 542 CD PRO A 35 -16.641 -1.876 -13.424 1.00 2.06 C ATOM 0 HA PRO A 35 -18.936 -1.179 -11.062 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.374 -3.871 -11.403 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.360 -3.001 -12.562 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.553 -3.963 -12.834 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.732 -3.631 -14.088 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.558 -1.921 -13.306 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.837 -1.518 -14.435 1.00 2.06 H new ATOM 550 N GLN A 36 -15.958 -2.202 -10.291 1.00 1.80 N ATOM 551 CA GLN A 36 -15.070 -2.463 -9.162 1.00 1.69 C ATOM 552 C GLN A 36 -13.969 -1.406 -9.105 1.00 1.54 C ATOM 553 O GLN A 36 -13.991 -0.426 -9.851 1.00 1.55 O ATOM 554 CB GLN A 36 -14.432 -3.854 -9.305 1.00 1.77 C ATOM 555 CG GLN A 36 -15.154 -4.860 -8.400 1.00 1.97 C ATOM 556 CD GLN A 36 -16.614 -4.993 -8.829 1.00 2.66 C ATOM 557 OE1 GLN A 36 -17.494 -4.346 -8.262 1.00 3.13 O ATOM 558 NE2 GLN A 36 -16.927 -5.806 -9.801 1.00 3.28 N ATOM 0 H GLN A 36 -15.496 -2.198 -11.200 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.655 -2.425 -8.243 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -14.486 -4.183 -10.343 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.376 -3.807 -9.040 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.660 -5.830 -8.454 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -15.100 -4.532 -7.362 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -16.198 -6.343 -10.272 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -17.900 -5.905 -10.090 1.00 3.28 H new ATOM 567 N LYS A 37 -13.005 -1.614 -8.212 1.00 1.47 N ATOM 568 CA LYS A 37 -11.897 -0.672 -8.066 1.00 1.36 C ATOM 569 C LYS A 37 -10.562 -1.412 -8.105 1.00 1.24 C ATOM 570 O LYS A 37 -10.409 -2.476 -7.506 1.00 1.26 O ATOM 571 CB LYS A 37 -12.008 0.085 -6.741 1.00 1.41 C ATOM 572 CG LYS A 37 -13.133 1.118 -6.836 1.00 2.00 C ATOM 573 CD LYS A 37 -13.782 1.295 -5.461 1.00 2.27 C ATOM 574 CE LYS A 37 -14.616 2.577 -5.449 1.00 2.94 C ATOM 575 NZ LYS A 37 -15.843 2.363 -4.632 1.00 3.31 N ATOM 0 H LYS A 37 -12.967 -2.417 -7.584 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.946 0.036 -8.893 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.208 -0.612 -5.927 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.064 0.580 -6.512 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.737 2.071 -7.188 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.878 0.794 -7.563 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -14.413 0.436 -5.232 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.014 1.341 -4.688 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.031 3.400 -5.038 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -14.888 2.856 -6.467 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -16.411 3.234 -4.623 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -16.403 1.589 -5.043 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -15.573 2.116 -3.658 1.00 3.31 H new ATOM 589 N ALA A 38 -9.596 -0.835 -8.818 1.00 1.19 N ATOM 590 CA ALA A 38 -8.277 -1.453 -8.928 1.00 1.12 C ATOM 591 C ALA A 38 -7.261 -0.464 -9.491 1.00 1.08 C ATOM 592 O ALA A 38 -7.579 0.694 -9.761 1.00 1.13 O ATOM 593 CB ALA A 38 -8.334 -2.679 -9.839 1.00 1.22 C ATOM 0 H ALA A 38 -9.699 0.046 -9.321 1.00 1.19 H new ATOM 0 HA ALA A 38 -7.969 -1.756 -7.927 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.343 -3.126 -9.909 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.032 -3.407 -9.426 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.668 -2.379 -10.832 1.00 1.22 H new ATOM 599 N VAL A 39 -6.030 -0.940 -9.666 1.00 1.06 N ATOM 600 CA VAL A 39 -4.959 -0.100 -10.199 1.00 1.05 C ATOM 601 C VAL A 39 -4.169 -0.868 -11.256 1.00 1.10 C ATOM 602 O VAL A 39 -4.191 -2.097 -11.300 1.00 1.14 O ATOM 603 CB VAL A 39 -4.008 0.335 -9.073 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.907 1.247 -9.629 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.798 1.099 -8.008 1.00 0.98 C ATOM 0 H VAL A 39 -5.750 -1.896 -9.448 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.408 0.785 -10.650 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.551 -0.553 -8.636 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.241 1.548 -8.820 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.338 0.709 -10.387 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.359 2.133 -10.075 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.125 1.409 -7.208 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.257 1.980 -8.457 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.575 0.454 -7.599 1.00 0.98 H new ATOM 615 N ILE A 40 -3.463 -0.124 -12.102 1.00 1.16 N ATOM 616 CA ILE A 40 -2.654 -0.738 -13.150 1.00 1.25 C ATOM 617 C ILE A 40 -1.245 -0.157 -13.127 1.00 1.21 C ATOM 618 O ILE A 40 -1.062 1.061 -13.099 1.00 1.20 O ATOM 619 CB ILE A 40 -3.272 -0.497 -14.529 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.748 -0.906 -14.510 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.528 -1.336 -15.569 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.455 -0.324 -15.734 1.00 1.73 C ATOM 0 H ILE A 40 -3.434 0.895 -12.084 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.616 -1.811 -12.962 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.192 0.560 -14.783 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.835 -1.993 -14.509 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.224 -0.547 -13.597 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.965 -1.167 -16.553 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.477 -1.048 -15.585 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.611 -2.392 -15.311 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.505 -0.615 -15.720 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.380 0.763 -15.715 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.985 -0.704 -16.641 1.00 1.73 H new ATOM 634 N PHE A 41 -0.252 -1.039 -13.127 1.00 1.24 N ATOM 635 CA PHE A 41 1.140 -0.601 -13.093 1.00 1.23 C ATOM 636 C PHE A 41 1.827 -0.864 -14.426 1.00 1.38 C ATOM 637 O PHE A 41 1.488 -1.803 -15.145 1.00 1.49 O ATOM 638 CB PHE A 41 1.908 -1.342 -11.997 1.00 1.17 C ATOM 639 CG PHE A 41 1.502 -0.810 -10.645 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.677 0.545 -10.347 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.953 -1.673 -9.692 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.300 1.039 -9.093 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.575 -1.180 -8.438 1.00 0.87 C ATOM 644 CZ PHE A 41 0.749 0.176 -8.137 1.00 0.85 C ATOM 0 H PHE A 41 -0.381 -2.051 -13.150 1.00 1.24 H new ATOM 0 HA PHE A 41 1.140 0.470 -12.889 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.703 -2.411 -12.055 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.981 -1.215 -12.142 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.103 1.210 -11.084 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.821 -2.720 -9.923 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.434 2.086 -8.862 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.149 -1.846 -7.702 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.459 0.556 -7.169 1.00 0.85 H new ATOM 654 N LYS A 42 2.811 -0.028 -14.736 1.00 1.40 N ATOM 655 CA LYS A 42 3.567 -0.175 -15.976 1.00 1.55 C ATOM 656 C LYS A 42 5.059 -0.158 -15.675 1.00 1.55 C ATOM 657 O LYS A 42 5.563 0.741 -15.001 1.00 1.50 O ATOM 658 CB LYS A 42 3.238 0.943 -16.971 1.00 1.64 C ATOM 659 CG LYS A 42 3.220 2.299 -16.259 1.00 2.00 C ATOM 660 CD LYS A 42 2.824 3.393 -17.253 1.00 2.06 C ATOM 661 CE LYS A 42 3.999 3.685 -18.186 1.00 2.75 C ATOM 662 NZ LYS A 42 3.854 5.055 -18.754 1.00 2.95 N ATOM 0 H LYS A 42 3.104 0.754 -14.151 1.00 1.40 H new ATOM 0 HA LYS A 42 3.287 -1.127 -16.426 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.977 0.955 -17.772 1.00 1.64 H new ATOM 0 HB3 LYS A 42 2.269 0.754 -17.433 1.00 1.64 H new ATOM 0 HG2 LYS A 42 2.515 2.276 -15.428 1.00 2.00 H new ATOM 0 HG3 LYS A 42 4.202 2.514 -15.838 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.956 3.076 -17.832 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.537 4.298 -16.718 1.00 2.06 H new ATOM 0 HE2 LYS A 42 4.939 3.604 -17.641 1.00 2.75 H new ATOM 0 HE3 LYS A 42 4.031 2.948 -18.989 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 4.389 5.120 -19.644 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 2.849 5.250 -18.939 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 4.223 5.753 -18.077 1.00 2.95 H new ATOM 676 N THR A 43 5.753 -1.170 -16.176 1.00 1.64 N ATOM 677 CA THR A 43 7.193 -1.283 -15.952 1.00 1.67 C ATOM 678 C THR A 43 7.956 -0.560 -17.062 1.00 1.80 C ATOM 679 O THR A 43 7.376 0.203 -17.833 1.00 1.84 O ATOM 680 CB THR A 43 7.612 -2.758 -15.923 1.00 1.74 C ATOM 681 OG1 THR A 43 7.500 -3.307 -17.230 1.00 1.89 O ATOM 682 CG2 THR A 43 6.710 -3.535 -14.962 1.00 1.67 C ATOM 0 H THR A 43 5.349 -1.921 -16.736 1.00 1.64 H new ATOM 0 HA THR A 43 7.430 -0.824 -14.992 1.00 1.67 H new ATOM 0 HB THR A 43 8.645 -2.832 -15.583 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.769 -4.249 -17.213 1.00 1.89 H new ATOM 0 HG21 THR A 43 7.012 -4.582 -14.946 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.799 -3.116 -13.960 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.675 -3.461 -15.295 1.00 1.67 H new ATOM 690 N LYS A 44 9.263 -0.811 -17.138 1.00 1.88 N ATOM 691 CA LYS A 44 10.091 -0.178 -18.161 1.00 2.01 C ATOM 692 C LYS A 44 10.285 -1.114 -19.354 1.00 2.17 C ATOM 693 O LYS A 44 11.296 -1.047 -20.052 1.00 2.32 O ATOM 694 CB LYS A 44 11.462 0.186 -17.587 1.00 2.03 C ATOM 695 CG LYS A 44 12.095 1.289 -18.438 1.00 2.23 C ATOM 696 CD LYS A 44 13.455 1.669 -17.848 1.00 2.47 C ATOM 697 CE LYS A 44 13.908 3.009 -18.430 1.00 2.77 C ATOM 698 NZ LYS A 44 14.761 2.768 -19.628 1.00 3.19 N ATOM 0 H LYS A 44 9.765 -1.440 -16.511 1.00 1.88 H new ATOM 0 HA LYS A 44 9.581 0.727 -18.492 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.359 0.522 -16.555 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.107 -0.693 -17.573 1.00 2.03 H new ATOM 0 HG2 LYS A 44 12.215 0.947 -19.466 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.442 2.161 -18.467 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.386 1.737 -16.762 1.00 2.47 H new ATOM 0 HD3 LYS A 44 14.190 0.896 -18.073 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.041 3.611 -18.703 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.465 3.573 -17.682 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.069 3.679 -20.024 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.595 2.210 -19.354 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 14.215 2.247 -20.343 1.00 3.19 H new ATOM 712 N LEU A 45 9.304 -1.986 -19.583 1.00 2.17 N ATOM 713 CA LEU A 45 9.376 -2.927 -20.695 1.00 2.34 C ATOM 714 C LEU A 45 8.190 -2.741 -21.646 1.00 2.39 C ATOM 715 O LEU A 45 7.850 -3.643 -22.411 1.00 2.52 O ATOM 716 CB LEU A 45 9.366 -4.360 -20.164 1.00 2.37 C ATOM 717 CG LEU A 45 10.804 -4.847 -19.974 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.824 -6.004 -18.972 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.359 -5.328 -21.316 1.00 2.68 C ATOM 0 H LEU A 45 8.458 -2.059 -19.018 1.00 2.17 H new ATOM 0 HA LEU A 45 10.301 -2.736 -21.240 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.828 -4.404 -19.217 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.839 -5.013 -20.860 1.00 2.37 H new ATOM 0 HG LEU A 45 11.418 -4.029 -19.597 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.849 -6.351 -18.837 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.427 -5.664 -18.016 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.211 -6.822 -19.349 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.384 -5.675 -21.183 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.744 -6.146 -21.692 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.345 -4.506 -22.031 1.00 2.68 H new ATOM 731 N ALA A 46 7.566 -1.564 -21.594 1.00 2.31 N ATOM 732 CA ALA A 46 6.422 -1.279 -22.459 1.00 2.37 C ATOM 733 C ALA A 46 5.284 -2.261 -22.189 1.00 2.36 C ATOM 734 O ALA A 46 4.570 -2.673 -23.104 1.00 2.48 O ATOM 735 CB ALA A 46 6.827 -1.371 -23.933 1.00 2.57 C ATOM 0 H ALA A 46 7.829 -0.801 -20.970 1.00 2.31 H new ATOM 0 HA ALA A 46 6.082 -0.267 -22.240 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.963 -1.156 -24.562 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.615 -0.647 -24.140 1.00 2.57 H new ATOM 0 HB3 ALA A 46 7.191 -2.376 -24.148 1.00 2.57 H new ATOM 741 N LYS A 47 5.122 -2.632 -20.921 1.00 2.22 N ATOM 742 CA LYS A 47 4.066 -3.567 -20.544 1.00 2.20 C ATOM 743 C LYS A 47 3.289 -3.038 -19.342 1.00 2.02 C ATOM 744 O LYS A 47 3.820 -2.290 -18.521 1.00 1.89 O ATOM 745 CB LYS A 47 4.656 -4.935 -20.194 1.00 2.26 C ATOM 746 CG LYS A 47 3.526 -5.957 -20.045 1.00 2.67 C ATOM 747 CD LYS A 47 3.994 -7.317 -20.569 1.00 2.87 C ATOM 748 CE LYS A 47 2.817 -8.047 -21.218 1.00 3.20 C ATOM 749 NZ LYS A 47 2.509 -7.421 -22.536 1.00 3.49 N ATOM 0 H LYS A 47 5.700 -2.305 -20.147 1.00 2.22 H new ATOM 0 HA LYS A 47 3.393 -3.672 -21.395 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.348 -5.254 -20.973 1.00 2.26 H new ATOM 0 HB3 LYS A 47 5.226 -4.870 -19.267 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.232 -6.040 -18.999 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.647 -5.626 -20.597 1.00 2.67 H new ATOM 0 HD2 LYS A 47 4.797 -7.182 -21.294 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.399 -7.913 -19.752 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.058 -9.101 -21.352 1.00 3.20 H new ATOM 0 HE3 LYS A 47 1.943 -8.000 -20.568 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 2.010 -8.107 -23.138 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 1.907 -6.585 -22.391 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 3.395 -7.133 -22.999 1.00 3.49 H new ATOM 763 N ASP A 48 2.024 -3.437 -19.249 1.00 2.03 N ATOM 764 CA ASP A 48 1.175 -3.001 -18.143 1.00 1.88 C ATOM 765 C ASP A 48 0.695 -4.203 -17.338 1.00 1.86 C ATOM 766 O ASP A 48 0.607 -5.318 -17.850 1.00 2.00 O ATOM 767 CB ASP A 48 -0.043 -2.235 -18.666 1.00 1.92 C ATOM 768 CG ASP A 48 0.413 -1.127 -19.610 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.956 -1.450 -20.653 1.00 2.27 O ATOM 770 OD2 ASP A 48 0.214 0.029 -19.273 1.00 2.28 O ATOM 0 H ASP A 48 1.567 -4.056 -19.919 1.00 2.03 H new ATOM 0 HA ASP A 48 1.767 -2.345 -17.505 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.716 -2.916 -19.187 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.602 -1.809 -17.833 1.00 1.92 H new ATOM 775 N ILE A 49 0.384 -3.961 -16.068 1.00 1.70 N ATOM 776 CA ILE A 49 -0.089 -5.029 -15.192 1.00 1.69 C ATOM 777 C ILE A 49 -1.183 -4.508 -14.265 1.00 1.56 C ATOM 778 O ILE A 49 -1.304 -3.304 -14.037 1.00 1.46 O ATOM 779 CB ILE A 49 1.063 -5.580 -14.347 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.221 -5.981 -15.266 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.589 -6.806 -13.562 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.421 -6.407 -14.420 1.00 2.11 C ATOM 0 H ILE A 49 0.450 -3.044 -15.625 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.491 -5.826 -15.817 1.00 1.69 H new ATOM 0 HB ILE A 49 1.397 -4.812 -13.649 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.915 -6.798 -15.919 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.495 -5.145 -15.909 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.412 -7.195 -12.962 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.235 -6.522 -12.907 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.252 -7.575 -14.257 1.00 1.71 H new ATOM 0 HD11 ILE A 49 4.245 -6.692 -15.074 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.732 -5.577 -13.786 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.143 -7.256 -13.796 1.00 2.11 H new ATOM 794 N CYS A 50 -1.976 -5.431 -13.733 1.00 1.60 N ATOM 795 CA CYS A 50 -3.060 -5.061 -12.827 1.00 1.51 C ATOM 796 C CYS A 50 -2.626 -5.257 -11.379 1.00 1.38 C ATOM 797 O CYS A 50 -1.925 -6.214 -11.049 1.00 1.44 O ATOM 798 CB CYS A 50 -4.301 -5.910 -13.101 1.00 1.63 C ATOM 799 SG CYS A 50 -4.854 -5.637 -14.803 1.00 1.82 S ATOM 0 H CYS A 50 -1.891 -6.432 -13.910 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.301 -4.011 -12.995 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.075 -6.965 -12.945 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.096 -5.648 -12.402 1.00 1.63 H new ATOM 804 N ALA A 51 -3.047 -4.335 -10.518 1.00 1.23 N ATOM 805 CA ALA A 51 -2.690 -4.409 -9.103 1.00 1.13 C ATOM 806 C ALA A 51 -3.875 -4.022 -8.224 1.00 1.06 C ATOM 807 O ALA A 51 -4.719 -3.215 -8.611 1.00 1.05 O ATOM 808 CB ALA A 51 -1.525 -3.466 -8.803 1.00 1.03 C ATOM 0 H ALA A 51 -3.629 -3.536 -10.770 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.401 -5.437 -8.884 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.268 -3.530 -7.746 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.662 -3.752 -9.404 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.813 -2.443 -9.045 1.00 1.03 H new ATOM 814 N ASP A 52 -3.918 -4.604 -7.027 1.00 1.07 N ATOM 815 CA ASP A 52 -4.994 -4.312 -6.084 1.00 1.06 C ATOM 816 C ASP A 52 -4.596 -3.128 -5.195 1.00 0.96 C ATOM 817 O ASP A 52 -3.429 -2.998 -4.831 1.00 0.93 O ATOM 818 CB ASP A 52 -5.270 -5.532 -5.199 1.00 1.20 C ATOM 819 CG ASP A 52 -6.747 -5.568 -4.820 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.562 -5.221 -5.658 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.040 -5.940 -3.696 1.00 2.15 O ATOM 0 H ASP A 52 -3.227 -5.274 -6.690 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.894 -4.065 -6.648 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -4.998 -6.446 -5.727 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.655 -5.488 -4.300 1.00 1.20 H new ATOM 826 N PRO A 53 -5.544 -2.244 -4.835 1.00 0.98 N ATOM 827 CA PRO A 53 -5.228 -1.076 -3.991 1.00 1.00 C ATOM 828 C PRO A 53 -5.121 -1.412 -2.500 1.00 1.09 C ATOM 829 O PRO A 53 -4.853 -0.537 -1.677 1.00 1.21 O ATOM 830 CB PRO A 53 -6.410 -0.152 -4.258 1.00 1.10 C ATOM 831 CG PRO A 53 -7.566 -1.025 -4.728 1.00 1.13 C ATOM 832 CD PRO A 53 -6.969 -2.344 -5.228 1.00 1.07 C ATOM 0 HA PRO A 53 -4.255 -0.648 -4.230 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.683 0.395 -3.355 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -6.155 0.590 -5.015 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.267 -1.205 -3.913 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -8.123 -0.530 -5.523 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.454 -3.205 -4.768 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.082 -2.453 -6.307 1.00 1.07 H new ATOM 840 N LYS A 54 -5.325 -2.684 -2.156 1.00 1.09 N ATOM 841 CA LYS A 54 -5.237 -3.102 -0.760 1.00 1.23 C ATOM 842 C LYS A 54 -4.002 -3.976 -0.531 1.00 1.25 C ATOM 843 O LYS A 54 -3.962 -4.776 0.404 1.00 1.42 O ATOM 844 CB LYS A 54 -6.485 -3.892 -0.360 1.00 1.34 C ATOM 845 CG LYS A 54 -6.675 -3.814 1.156 1.00 1.87 C ATOM 846 CD LYS A 54 -7.893 -4.647 1.560 1.00 2.30 C ATOM 847 CE LYS A 54 -9.172 -3.904 1.173 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.232 -4.889 0.819 1.00 3.39 N ATOM 0 H LYS A 54 -5.549 -3.431 -2.814 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.160 -2.203 -0.148 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.361 -3.490 -0.868 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.385 -4.932 -0.672 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.784 -4.182 1.664 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.812 -2.777 1.463 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.861 -5.619 1.067 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.879 -4.833 2.634 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.505 -3.277 2.000 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.979 -3.242 0.329 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.102 -4.383 0.556 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.913 -5.469 0.017 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.422 -5.503 1.637 1.00 3.39 H new ATOM 862 N LYS A 55 -2.994 -3.818 -1.390 1.00 1.14 N ATOM 863 CA LYS A 55 -1.770 -4.605 -1.257 1.00 1.19 C ATOM 864 C LYS A 55 -0.676 -3.776 -0.585 1.00 1.18 C ATOM 865 O LYS A 55 -0.856 -2.589 -0.315 1.00 1.12 O ATOM 866 CB LYS A 55 -1.284 -5.076 -2.639 1.00 1.15 C ATOM 867 CG LYS A 55 -1.111 -6.601 -2.643 1.00 1.31 C ATOM 868 CD LYS A 55 -2.289 -7.253 -3.372 1.00 1.80 C ATOM 869 CE LYS A 55 -3.477 -7.376 -2.417 1.00 2.02 C ATOM 870 NZ LYS A 55 -4.339 -8.516 -2.841 1.00 2.31 N ATOM 0 H LYS A 55 -3.000 -3.164 -2.172 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.988 -5.476 -0.639 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -2.001 -4.781 -3.406 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.338 -4.594 -2.885 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.175 -6.869 -3.133 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.053 -6.973 -1.620 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -2.568 -6.656 -4.241 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -2.002 -8.238 -3.741 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.123 -7.533 -1.398 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -4.054 -6.451 -2.416 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -5.147 -8.600 -2.192 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -4.687 -8.348 -3.807 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -3.785 -9.396 -2.821 1.00 2.31 H new ATOM 884 N LYS A 56 0.457 -4.417 -0.317 1.00 1.29 N ATOM 885 CA LYS A 56 1.573 -3.735 0.325 1.00 1.34 C ATOM 886 C LYS A 56 2.484 -3.096 -0.715 1.00 1.24 C ATOM 887 O LYS A 56 2.821 -1.916 -0.624 1.00 1.23 O ATOM 888 CB LYS A 56 2.389 -4.712 1.175 1.00 1.51 C ATOM 889 CG LYS A 56 1.510 -5.284 2.295 1.00 2.15 C ATOM 890 CD LYS A 56 2.298 -5.318 3.607 1.00 2.42 C ATOM 891 CE LYS A 56 3.464 -6.301 3.479 1.00 3.16 C ATOM 892 NZ LYS A 56 4.566 -5.885 4.392 1.00 3.69 N ATOM 0 H LYS A 56 0.625 -5.400 -0.533 1.00 1.29 H new ATOM 0 HA LYS A 56 1.160 -2.958 0.968 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.771 -5.520 0.551 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.253 -4.203 1.602 1.00 1.51 H new ATOM 0 HG2 LYS A 56 0.614 -4.674 2.414 1.00 2.15 H new ATOM 0 HG3 LYS A 56 1.179 -6.289 2.033 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.673 -4.322 3.844 1.00 2.42 H new ATOM 0 HD3 LYS A 56 1.645 -5.617 4.427 1.00 2.42 H new ATOM 0 HE2 LYS A 56 3.133 -7.309 3.727 1.00 3.16 H new ATOM 0 HE3 LYS A 56 3.821 -6.327 2.449 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 5.359 -6.552 4.306 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 4.888 -4.930 4.135 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 4.221 -5.882 5.373 1.00 3.69 H new ATOM 906 N TRP A 57 2.877 -3.887 -1.707 1.00 1.22 N ATOM 907 CA TRP A 57 3.747 -3.377 -2.759 1.00 1.16 C ATOM 908 C TRP A 57 2.978 -2.411 -3.654 1.00 1.02 C ATOM 909 O TRP A 57 3.551 -1.475 -4.213 1.00 0.98 O ATOM 910 CB TRP A 57 4.339 -4.515 -3.601 1.00 1.22 C ATOM 911 CG TRP A 57 3.252 -5.337 -4.218 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.667 -6.412 -3.640 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.630 -5.187 -5.527 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.721 -6.926 -4.508 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.660 -6.205 -5.684 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.809 -4.273 -6.581 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.895 -6.313 -6.845 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.040 -4.379 -7.752 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.086 -5.397 -7.883 1.00 1.20 C ATOM 0 H TRP A 57 2.612 -4.867 -1.805 1.00 1.22 H new ATOM 0 HA TRP A 57 4.572 -2.849 -2.282 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.977 -4.102 -4.382 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.969 -5.147 -2.975 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.901 -6.804 -2.661 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.139 -7.739 -4.304 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.542 -3.485 -6.490 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.160 -7.099 -6.941 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.185 -3.672 -8.556 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.498 -5.474 -8.786 1.00 1.20 H new ATOM 930 N VAL A 58 1.667 -2.626 -3.763 1.00 0.97 N ATOM 931 CA VAL A 58 0.835 -1.741 -4.571 1.00 0.87 C ATOM 932 C VAL A 58 0.685 -0.403 -3.855 1.00 0.89 C ATOM 933 O VAL A 58 0.725 0.658 -4.474 1.00 0.88 O ATOM 934 CB VAL A 58 -0.556 -2.347 -4.802 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.383 -1.415 -5.698 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.414 -3.711 -5.483 1.00 0.93 C ATOM 0 H VAL A 58 1.167 -3.391 -3.310 1.00 0.97 H new ATOM 0 HA VAL A 58 1.317 -1.603 -5.539 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.059 -2.469 -3.843 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.370 -1.848 -5.860 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.488 -0.444 -5.214 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.879 -1.291 -6.657 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.402 -4.141 -5.647 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.092 -3.589 -6.441 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.170 -4.376 -4.847 1.00 0.93 H new ATOM 946 N GLN A 59 0.520 -0.472 -2.537 1.00 0.99 N ATOM 947 CA GLN A 59 0.372 0.740 -1.740 1.00 1.08 C ATOM 948 C GLN A 59 1.678 1.516 -1.754 1.00 1.13 C ATOM 949 O GLN A 59 1.694 2.739 -1.887 1.00 1.21 O ATOM 950 CB GLN A 59 -0.006 0.403 -0.297 1.00 1.22 C ATOM 951 CG GLN A 59 -0.516 1.663 0.405 1.00 1.67 C ATOM 952 CD GLN A 59 -0.886 1.328 1.845 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.204 0.181 2.162 1.00 2.67 O ATOM 954 NE2 GLN A 59 -0.864 2.271 2.748 1.00 2.31 N ATOM 0 H GLN A 59 0.486 -1.342 -2.005 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.425 1.344 -2.173 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.774 -0.370 -0.282 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.859 0.004 0.233 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.250 2.438 0.386 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.384 2.060 -0.122 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -0.601 3.221 2.487 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -1.110 2.057 3.715 1.00 2.31 H new ATOM 963 N ASP A 60 2.777 0.785 -1.637 1.00 1.13 N ATOM 964 CA ASP A 60 4.088 1.410 -1.667 1.00 1.20 C ATOM 965 C ASP A 60 4.375 1.899 -3.083 1.00 1.12 C ATOM 966 O ASP A 60 5.027 2.924 -3.287 1.00 1.20 O ATOM 967 CB ASP A 60 5.173 0.415 -1.240 1.00 1.26 C ATOM 968 CG ASP A 60 6.216 1.127 -0.384 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.901 1.457 0.747 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.316 1.331 -0.873 1.00 1.87 O ATOM 0 H ASP A 60 2.787 -0.228 -1.522 1.00 1.13 H new ATOM 0 HA ASP A 60 4.095 2.249 -0.971 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.727 -0.406 -0.679 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.647 -0.021 -2.120 1.00 1.26 H new ATOM 975 N SER A 61 3.868 1.148 -4.062 1.00 1.01 N ATOM 976 CA SER A 61 4.056 1.500 -5.462 1.00 0.96 C ATOM 977 C SER A 61 3.284 2.771 -5.797 1.00 0.98 C ATOM 978 O SER A 61 3.847 3.738 -6.310 1.00 1.05 O ATOM 979 CB SER A 61 3.573 0.367 -6.368 1.00 0.90 C ATOM 980 OG SER A 61 4.655 -0.518 -6.629 1.00 0.96 O ATOM 0 H SER A 61 3.327 0.297 -3.908 1.00 1.01 H new ATOM 0 HA SER A 61 5.120 1.667 -5.629 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.754 -0.172 -5.891 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.186 0.773 -7.303 1.00 0.90 H new ATOM 0 HG SER A 61 4.699 -1.197 -5.924 1.00 0.96 H new ATOM 986 N MET A 62 1.985 2.763 -5.500 1.00 0.97 N ATOM 987 CA MET A 62 1.155 3.931 -5.778 1.00 1.03 C ATOM 988 C MET A 62 1.622 5.117 -4.943 1.00 1.17 C ATOM 989 O MET A 62 1.589 6.263 -5.394 1.00 1.25 O ATOM 990 CB MET A 62 -0.323 3.643 -5.486 1.00 1.03 C ATOM 991 CG MET A 62 -0.493 3.204 -4.030 1.00 1.58 C ATOM 992 SD MET A 62 -0.855 4.645 -2.996 1.00 1.92 S ATOM 993 CE MET A 62 -2.521 4.964 -3.626 1.00 1.85 C ATOM 0 H MET A 62 1.493 1.977 -5.075 1.00 0.97 H new ATOM 0 HA MET A 62 1.256 4.170 -6.837 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.920 4.534 -5.678 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.689 2.864 -6.155 1.00 1.03 H new ATOM 0 HG2 MET A 62 -1.301 2.476 -3.952 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.415 2.712 -3.680 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.179 5.228 -2.798 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.488 5.786 -4.341 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.901 4.069 -4.120 1.00 1.85 H new ATOM 1003 N LYS A 63 2.078 4.831 -3.726 1.00 1.24 N ATOM 1004 CA LYS A 63 2.572 5.883 -2.848 1.00 1.40 C ATOM 1005 C LYS A 63 3.920 6.374 -3.359 1.00 1.44 C ATOM 1006 O LYS A 63 4.236 7.563 -3.301 1.00 1.58 O ATOM 1007 CB LYS A 63 2.735 5.364 -1.418 1.00 1.47 C ATOM 1008 CG LYS A 63 2.977 6.541 -0.471 1.00 1.72 C ATOM 1009 CD LYS A 63 3.911 6.103 0.660 1.00 1.92 C ATOM 1010 CE LYS A 63 5.365 6.249 0.207 1.00 2.24 C ATOM 1011 NZ LYS A 63 5.783 7.673 0.331 1.00 2.73 N ATOM 0 H LYS A 63 2.115 3.891 -3.331 1.00 1.24 H new ATOM 0 HA LYS A 63 1.851 6.700 -2.844 1.00 1.40 H new ATOM 0 HB2 LYS A 63 1.842 4.817 -1.115 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.570 4.665 -1.367 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.416 7.376 -1.017 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.030 6.891 -0.060 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.733 6.709 1.548 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.707 5.068 0.934 1.00 1.92 H new ATOM 0 HE2 LYS A 63 6.012 5.615 0.814 1.00 2.24 H new ATOM 0 HE3 LYS A 63 5.471 5.916 -0.826 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 6.501 7.888 -0.390 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 4.958 8.290 0.193 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 6.183 7.836 1.277 1.00 2.73 H new ATOM 1025 N TYR A 64 4.704 5.432 -3.872 1.00 1.34 N ATOM 1026 CA TYR A 64 6.021 5.742 -4.414 1.00 1.39 C ATOM 1027 C TYR A 64 5.878 6.684 -5.610 1.00 1.43 C ATOM 1028 O TYR A 64 6.515 7.736 -5.672 1.00 1.56 O ATOM 1029 CB TYR A 64 6.719 4.432 -4.833 1.00 1.30 C ATOM 1030 CG TYR A 64 7.979 4.705 -5.631 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.014 5.468 -5.080 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.101 4.187 -6.925 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.173 5.713 -5.826 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.258 4.432 -7.671 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.296 5.195 -7.122 1.00 1.48 C ATOM 1036 OH TYR A 64 11.437 5.437 -7.857 1.00 1.57 O ATOM 0 H TYR A 64 4.449 4.446 -3.924 1.00 1.34 H new ATOM 0 HA TYR A 64 6.627 6.238 -3.656 1.00 1.39 H new ATOM 0 HB2 TYR A 64 6.968 3.851 -3.945 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.034 3.828 -5.428 1.00 1.30 H new ATOM 0 HD1 TYR A 64 8.919 5.867 -4.081 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.301 3.598 -7.348 1.00 1.54 H new ATOM 0 HE1 TYR A 64 10.973 6.302 -5.402 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.351 4.033 -8.670 1.00 1.59 H new ATOM 0 HH TYR A 64 11.359 5.005 -8.733 1.00 1.57 H new ATOM 1046 N LEU A 65 5.036 6.290 -6.555 1.00 1.34 N ATOM 1047 CA LEU A 65 4.816 7.102 -7.746 1.00 1.41 C ATOM 1048 C LEU A 65 4.174 8.427 -7.365 1.00 1.53 C ATOM 1049 O LEU A 65 4.534 9.484 -7.882 1.00 1.67 O ATOM 1050 CB LEU A 65 3.912 6.364 -8.732 1.00 1.32 C ATOM 1051 CG LEU A 65 4.704 5.227 -9.378 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.772 4.373 -10.234 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.804 5.820 -10.258 1.00 1.41 C ATOM 0 H LEU A 65 4.499 5.423 -6.523 1.00 1.34 H new ATOM 0 HA LEU A 65 5.780 7.291 -8.218 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.037 5.968 -8.217 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.548 7.051 -9.496 1.00 1.32 H new ATOM 0 HG LEU A 65 5.149 4.605 -8.602 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.339 3.563 -10.693 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.984 3.954 -9.608 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.326 4.991 -11.013 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.373 5.014 -10.722 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.355 6.440 -11.034 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.470 6.429 -9.647 1.00 1.41 H new ATOM 1065 N ASP A 66 3.223 8.352 -6.443 1.00 1.50 N ATOM 1066 CA ASP A 66 2.528 9.548 -5.978 1.00 1.63 C ATOM 1067 C ASP A 66 3.513 10.506 -5.314 1.00 1.79 C ATOM 1068 O ASP A 66 3.374 11.726 -5.408 1.00 1.95 O ATOM 1069 CB ASP A 66 1.438 9.178 -4.971 1.00 1.59 C ATOM 1070 CG ASP A 66 0.127 8.923 -5.708 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.304 9.807 -6.429 1.00 1.88 O ATOM 1072 OD2 ASP A 66 -0.423 7.847 -5.543 1.00 1.79 O ATOM 0 H ASP A 66 2.916 7.484 -6.005 1.00 1.50 H new ATOM 0 HA ASP A 66 2.072 10.032 -6.842 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.732 8.290 -4.412 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.309 9.982 -4.247 1.00 1.59 H new ATOM 1077 N GLN A 67 4.510 9.938 -4.639 1.00 1.77 N ATOM 1078 CA GLN A 67 5.515 10.747 -3.959 1.00 1.93 C ATOM 1079 C GLN A 67 6.673 11.117 -4.896 1.00 1.94 C ATOM 1080 O GLN A 67 7.594 11.829 -4.497 1.00 1.94 O ATOM 1081 CB GLN A 67 6.078 9.991 -2.754 1.00 1.99 C ATOM 1082 CG GLN A 67 6.425 10.983 -1.642 1.00 2.39 C ATOM 1083 CD GLN A 67 7.874 11.431 -1.795 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.796 10.622 -1.687 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.134 12.686 -2.039 1.00 3.00 N ATOM 0 H GLN A 67 4.642 8.931 -4.549 1.00 1.77 H new ATOM 0 HA GLN A 67 5.024 11.663 -3.631 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.348 9.266 -2.394 1.00 1.99 H new ATOM 0 HB3 GLN A 67 6.966 9.431 -3.046 1.00 1.99 H new ATOM 0 HG2 GLN A 67 5.760 11.845 -1.688 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.278 10.519 -0.667 1.00 2.39 H new ATOM 0 HE21 GLN A 67 7.371 13.357 -2.129 1.00 3.00 H new ATOM 0 HE22 GLN A 67 9.100 12.996 -2.140 1.00 3.00 H new