USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 451 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.89 K(o=-1.9,f=-8.6!) USER MOD Single : A 38 LYS NZ :NH3+ -157:sc= -0.0682 (180deg=-0.418) USER MOD Single : A 41 HIS : no HD1:sc=-0.00392 X(o=-0.0039,f=-0.35) USER MOD Single : A 42 CYS SG : rot -9:sc= -0.358 USER MOD Single : A 48 ASN : amide:sc= -3.56! K(o=-3.6!,f=-0.42) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.509 -5.192 3.515 1.00 0.00 N ATOM 67 CA ARG A 8 0.288 -4.888 2.778 1.00 0.00 C ATOM 68 C ARG A 8 0.587 -4.001 1.572 1.00 0.00 C ATOM 69 O ARG A 8 1.709 -3.523 1.404 1.00 0.00 O ATOM 70 CB ARG A 8 -0.727 -4.198 3.692 1.00 0.00 C ATOM 71 CG ARG A 8 -2.174 -4.455 3.299 1.00 0.00 C ATOM 72 CD ARG A 8 -3.097 -4.397 4.506 1.00 0.00 C ATOM 73 NE ARG A 8 -4.487 -4.658 4.145 1.00 0.00 N ATOM 74 CZ ARG A 8 -5.479 -4.706 5.026 1.00 0.00 C ATOM 75 NH1 ARG A 8 -5.236 -4.511 6.315 1.00 0.00 N ATOM 76 NH2 ARG A 8 -6.719 -4.949 4.619 1.00 0.00 N ATOM 0 HA ARG A 8 -0.134 -5.828 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.571 -4.538 4.716 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.542 -3.124 3.681 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.489 -3.716 2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.255 -5.433 2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.772 -5.128 5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.022 -3.415 4.973 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.708 -4.812 3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.285 -4.323 6.632 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.000 -4.548 6.989 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.910 -5.099 3.628 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.480 -4.986 5.297 1.00 0.00 H new ATOM 90 N ARG A 9 -0.423 -3.788 0.737 1.00 0.00 N ATOM 91 CA ARG A 9 -0.267 -2.961 -0.455 1.00 0.00 C ATOM 92 C ARG A 9 -1.533 -2.150 -0.721 1.00 0.00 C ATOM 93 O ARG A 9 -2.642 -2.679 -0.679 1.00 0.00 O ATOM 94 CB ARG A 9 0.058 -3.834 -1.668 1.00 0.00 C ATOM 95 CG ARG A 9 1.293 -4.699 -1.483 1.00 0.00 C ATOM 96 CD ARG A 9 1.978 -4.983 -2.811 1.00 0.00 C ATOM 97 NE ARG A 9 1.429 -6.166 -3.468 1.00 0.00 N ATOM 98 CZ ARG A 9 2.012 -6.775 -4.494 1.00 0.00 C ATOM 99 NH1 ARG A 9 3.157 -6.314 -4.979 1.00 0.00 N ATOM 100 NH2 ARG A 9 1.452 -7.847 -5.038 1.00 0.00 N ATOM 0 H ARG A 9 -1.358 -4.176 0.862 1.00 0.00 H new ATOM 0 HA ARG A 9 0.558 -2.270 -0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.796 -4.476 -1.882 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.201 -3.193 -2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.991 -4.199 -0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.012 -5.639 -1.009 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.868 -4.120 -3.468 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.046 -5.123 -2.645 1.00 0.00 H new ATOM 0 HE ARG A 9 0.549 -6.546 -3.119 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.592 -5.490 -4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.603 -6.784 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.571 -8.205 -4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.902 -8.313 -5.826 1.00 0.00 H new ATOM 114 N ALA A 10 -1.355 -0.861 -0.997 1.00 0.00 N ATOM 115 CA ALA A 10 -2.480 0.023 -1.272 1.00 0.00 C ATOM 116 C ALA A 10 -2.400 0.590 -2.686 1.00 0.00 C ATOM 117 O ALA A 10 -1.376 1.146 -3.086 1.00 0.00 O ATOM 118 CB ALA A 10 -2.529 1.149 -0.251 1.00 0.00 C ATOM 0 H ALA A 10 -0.442 -0.407 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.397 -0.562 -1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.375 1.801 -0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.643 0.729 0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.605 1.725 -0.300 1.00 0.00 H new ATOM 124 N LYS A 11 -3.485 0.446 -3.440 1.00 0.00 N ATOM 125 CA LYS A 11 -3.537 0.944 -4.809 1.00 0.00 C ATOM 126 C LYS A 11 -3.965 2.409 -4.838 1.00 0.00 C ATOM 127 O LYS A 11 -5.005 2.773 -4.289 1.00 0.00 O ATOM 128 CB LYS A 11 -4.506 0.103 -5.642 1.00 0.00 C ATOM 129 CG LYS A 11 -4.824 0.707 -6.999 1.00 0.00 C ATOM 130 CD LYS A 11 -5.516 -0.296 -7.907 1.00 0.00 C ATOM 131 CE LYS A 11 -7.024 -0.288 -7.698 1.00 0.00 C ATOM 132 NZ LYS A 11 -7.744 -0.933 -8.831 1.00 0.00 N ATOM 0 H LYS A 11 -4.340 -0.012 -3.125 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.537 0.866 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.080 -0.890 -5.786 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.434 -0.026 -5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.461 1.582 -6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.903 1.051 -7.470 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.290 -0.063 -8.948 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.126 -1.295 -7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.265 -0.808 -6.771 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.370 0.740 -7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.768 -0.908 -8.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.534 -0.421 -9.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.433 -1.921 -8.922 1.00 0.00 H new ATOM 146 N ALA A 12 -3.157 3.243 -5.484 1.00 0.00 N ATOM 147 CA ALA A 12 -3.454 4.666 -5.589 1.00 0.00 C ATOM 148 C ALA A 12 -4.691 4.907 -6.448 1.00 0.00 C ATOM 149 O ALA A 12 -4.823 4.344 -7.535 1.00 0.00 O ATOM 150 CB ALA A 12 -2.259 5.414 -6.158 1.00 0.00 C ATOM 0 H ALA A 12 -2.292 2.958 -5.942 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.661 5.044 -4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.495 6.476 -6.231 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.399 5.278 -5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.025 5.026 -7.149 1.00 0.00 H new ATOM 156 N LEU A 13 -5.593 5.747 -5.955 1.00 0.00 N ATOM 157 CA LEU A 13 -6.822 6.064 -6.678 1.00 0.00 C ATOM 158 C LEU A 13 -6.593 7.204 -7.665 1.00 0.00 C ATOM 159 O LEU A 13 -7.289 7.314 -8.676 1.00 0.00 O ATOM 160 CB LEU A 13 -7.933 6.437 -5.697 1.00 0.00 C ATOM 161 CG LEU A 13 -8.299 5.374 -4.661 1.00 0.00 C ATOM 162 CD1 LEU A 13 -9.153 5.976 -3.556 1.00 0.00 C ATOM 163 CD2 LEU A 13 -9.023 4.211 -5.324 1.00 0.00 C ATOM 0 H LEU A 13 -5.498 6.222 -5.057 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.124 5.179 -7.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.635 7.343 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.828 6.682 -6.269 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.379 4.997 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.403 5.204 -2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.599 6.774 -3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.069 6.382 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.276 3.464 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.936 4.573 -5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.376 3.762 -6.078 1.00 0.00 H new ATOM 175 N LEU A 14 -5.614 8.052 -7.366 1.00 0.00 N ATOM 176 CA LEU A 14 -5.292 9.184 -8.228 1.00 0.00 C ATOM 177 C LEU A 14 -3.807 9.524 -8.150 1.00 0.00 C ATOM 178 O LEU A 14 -3.039 8.835 -7.478 1.00 0.00 O ATOM 179 CB LEU A 14 -6.128 10.404 -7.833 1.00 0.00 C ATOM 180 CG LEU A 14 -6.019 10.848 -6.375 1.00 0.00 C ATOM 181 CD1 LEU A 14 -6.244 12.348 -6.254 1.00 0.00 C ATOM 182 CD2 LEU A 14 -7.013 10.087 -5.509 1.00 0.00 C ATOM 0 H LEU A 14 -5.030 7.977 -6.533 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.528 8.906 -9.255 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.837 11.240 -8.469 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.174 10.188 -8.049 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.013 10.623 -6.022 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.162 12.645 -5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.493 12.877 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.238 12.598 -6.626 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.921 10.416 -4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.026 10.280 -5.862 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.805 9.019 -5.570 1.00 0.00 H new ATOM 194 N ASP A 15 -3.413 10.589 -8.838 1.00 0.00 N ATOM 195 CA ASP A 15 -2.020 11.022 -8.843 1.00 0.00 C ATOM 196 C ASP A 15 -1.694 11.821 -7.585 1.00 0.00 C ATOM 197 O ASP A 15 -2.283 12.873 -7.335 1.00 0.00 O ATOM 198 CB ASP A 15 -1.731 11.865 -10.085 1.00 0.00 C ATOM 199 CG ASP A 15 -1.974 13.343 -9.853 1.00 0.00 C ATOM 200 OD1 ASP A 15 -3.132 13.717 -9.570 1.00 0.00 O ATOM 201 OD2 ASP A 15 -1.008 14.127 -9.954 1.00 0.00 O ATOM 0 H ASP A 15 -4.037 11.168 -9.399 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.389 10.133 -8.861 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.695 11.714 -10.390 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.359 11.522 -10.907 1.00 0.00 H new ATOM 206 N PHE A 16 -0.753 11.314 -6.795 1.00 0.00 N ATOM 207 CA PHE A 16 -0.351 11.978 -5.560 1.00 0.00 C ATOM 208 C PHE A 16 1.053 12.562 -5.691 1.00 0.00 C ATOM 209 O PHE A 16 2.036 11.826 -5.778 1.00 0.00 O ATOM 210 CB PHE A 16 -0.401 10.998 -4.388 1.00 0.00 C ATOM 211 CG PHE A 16 0.031 11.602 -3.083 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.721 12.599 -2.484 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.188 11.171 -2.455 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.328 13.157 -1.282 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.587 11.725 -1.252 1.00 0.00 C ATOM 216 CZ PHE A 16 0.829 12.720 -0.666 1.00 0.00 C ATOM 0 H PHE A 16 -0.254 10.445 -6.988 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.049 12.793 -5.371 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.418 10.619 -4.285 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.237 10.143 -4.612 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.626 12.945 -2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.785 10.394 -2.909 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.924 13.933 -0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.490 11.380 -0.771 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.140 13.156 0.272 1.00 0.00 H new ATOM 226 N GLU A 17 1.137 13.889 -5.706 1.00 0.00 N ATOM 227 CA GLU A 17 2.420 14.571 -5.827 1.00 0.00 C ATOM 228 C GLU A 17 2.984 14.918 -4.452 1.00 0.00 C ATOM 229 O GLU A 17 2.500 15.833 -3.784 1.00 0.00 O ATOM 230 CB GLU A 17 2.270 15.842 -6.665 1.00 0.00 C ATOM 231 CG GLU A 17 2.474 15.619 -8.154 1.00 0.00 C ATOM 232 CD GLU A 17 3.929 15.730 -8.565 1.00 0.00 C ATOM 233 OE1 GLU A 17 4.750 14.931 -8.067 1.00 0.00 O ATOM 234 OE2 GLU A 17 4.247 16.616 -9.386 1.00 0.00 O ATOM 0 H GLU A 17 0.333 14.512 -5.636 1.00 0.00 H new ATOM 0 HA GLU A 17 3.116 13.896 -6.326 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.276 16.259 -6.502 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.988 16.584 -6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.098 14.633 -8.425 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.886 16.348 -8.711 1.00 0.00 H new ATOM 241 N ARG A 18 4.007 14.182 -4.035 1.00 0.00 N ATOM 242 CA ARG A 18 4.636 14.411 -2.739 1.00 0.00 C ATOM 243 C ARG A 18 5.126 15.850 -2.620 1.00 0.00 C ATOM 244 O ARG A 18 5.946 16.306 -3.417 1.00 0.00 O ATOM 245 CB ARG A 18 5.805 13.444 -2.538 1.00 0.00 C ATOM 246 CG ARG A 18 7.080 13.876 -3.241 1.00 0.00 C ATOM 247 CD ARG A 18 8.126 12.772 -3.225 1.00 0.00 C ATOM 248 NE ARG A 18 9.004 12.831 -4.393 1.00 0.00 N ATOM 249 CZ ARG A 18 10.224 12.309 -4.421 1.00 0.00 C ATOM 250 NH1 ARG A 18 10.710 11.692 -3.353 1.00 0.00 N ATOM 251 NH2 ARG A 18 10.960 12.402 -5.521 1.00 0.00 N ATOM 0 H ARG A 18 4.419 13.421 -4.575 1.00 0.00 H new ATOM 0 HA ARG A 18 3.890 14.234 -1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.004 13.345 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.516 12.458 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.854 14.150 -4.272 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.481 14.766 -2.756 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.724 12.853 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.629 11.802 -3.194 1.00 0.00 H new ATOM 0 HE ARG A 18 8.660 13.299 -5.232 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.146 11.617 -2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.648 11.292 -3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.588 12.875 -6.345 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.898 12.001 -5.543 1.00 0.00 H new ATOM 265 N HIS A 19 4.618 16.562 -1.618 1.00 0.00 N ATOM 266 CA HIS A 19 5.003 17.950 -1.393 1.00 0.00 C ATOM 267 C HIS A 19 6.387 18.034 -0.757 1.00 0.00 C ATOM 268 O HIS A 19 7.273 18.724 -1.262 1.00 0.00 O ATOM 269 CB HIS A 19 3.977 18.649 -0.502 1.00 0.00 C ATOM 270 CG HIS A 19 4.235 20.114 -0.325 1.00 0.00 C ATOM 271 ND1 HIS A 19 3.979 20.787 0.850 1.00 0.00 N ATOM 272 CD2 HIS A 19 4.734 21.035 -1.183 1.00 0.00 C ATOM 273 CE1 HIS A 19 4.305 22.059 0.708 1.00 0.00 C ATOM 274 NE2 HIS A 19 4.766 22.235 -0.517 1.00 0.00 N ATOM 0 H HIS A 19 3.939 16.200 -0.949 1.00 0.00 H new ATOM 0 HA HIS A 19 5.035 18.453 -2.360 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.984 18.513 -0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.971 18.169 0.477 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.048 20.859 -2.201 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.211 22.824 1.464 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.093 23.120 -0.906 1.00 0.00 H new ATOM 283 N ASP A 20 6.567 17.325 0.352 1.00 0.00 N ATOM 284 CA ASP A 20 7.843 17.318 1.057 1.00 0.00 C ATOM 285 C ASP A 20 8.671 16.098 0.668 1.00 0.00 C ATOM 286 O ASP A 20 8.136 15.007 0.475 1.00 0.00 O ATOM 287 CB ASP A 20 7.614 17.335 2.570 1.00 0.00 C ATOM 288 CG ASP A 20 7.123 18.680 3.067 1.00 0.00 C ATOM 289 OD1 ASP A 20 6.009 19.087 2.675 1.00 0.00 O ATOM 290 OD2 ASP A 20 7.853 19.327 3.847 1.00 0.00 O ATOM 0 H ASP A 20 5.845 16.747 0.782 1.00 0.00 H new ATOM 0 HA ASP A 20 8.394 18.214 0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.887 16.567 2.833 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.544 17.081 3.078 1.00 0.00 H new ATOM 295 N ASP A 21 9.981 16.291 0.556 1.00 0.00 N ATOM 296 CA ASP A 21 10.885 15.207 0.190 1.00 0.00 C ATOM 297 C ASP A 21 10.458 13.898 0.847 1.00 0.00 C ATOM 298 O ASP A 21 10.497 12.838 0.224 1.00 0.00 O ATOM 299 CB ASP A 21 12.319 15.551 0.596 1.00 0.00 C ATOM 300 CG ASP A 21 13.252 14.360 0.488 1.00 0.00 C ATOM 301 OD1 ASP A 21 13.260 13.706 -0.575 1.00 0.00 O ATOM 302 OD2 ASP A 21 13.975 14.084 1.468 1.00 0.00 O ATOM 0 H ASP A 21 10.440 17.188 0.713 1.00 0.00 H new ATOM 0 HA ASP A 21 10.842 15.081 -0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.689 16.358 -0.037 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.325 15.922 1.621 1.00 0.00 H new ATOM 307 N ASP A 22 10.051 13.981 2.110 1.00 0.00 N ATOM 308 CA ASP A 22 9.615 12.804 2.851 1.00 0.00 C ATOM 309 C ASP A 22 8.373 12.189 2.215 1.00 0.00 C ATOM 310 O ASP A 22 8.312 10.980 1.995 1.00 0.00 O ATOM 311 CB ASP A 22 9.329 13.171 4.308 1.00 0.00 C ATOM 312 CG ASP A 22 10.596 13.306 5.131 1.00 0.00 C ATOM 313 OD1 ASP A 22 11.165 12.264 5.518 1.00 0.00 O ATOM 314 OD2 ASP A 22 11.017 14.453 5.389 1.00 0.00 O ATOM 0 H ASP A 22 10.014 14.851 2.641 1.00 0.00 H new ATOM 0 HA ASP A 22 10.418 12.068 2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.776 14.110 4.341 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.690 12.408 4.753 1.00 0.00 H new ATOM 319 N GLU A 23 7.386 13.030 1.925 1.00 0.00 N ATOM 320 CA GLU A 23 6.144 12.567 1.315 1.00 0.00 C ATOM 321 C GLU A 23 6.427 11.595 0.174 1.00 0.00 C ATOM 322 O GLU A 23 7.337 11.809 -0.628 1.00 0.00 O ATOM 323 CB GLU A 23 5.331 13.754 0.798 1.00 0.00 C ATOM 324 CG GLU A 23 4.602 14.517 1.892 1.00 0.00 C ATOM 325 CD GLU A 23 3.373 15.244 1.380 1.00 0.00 C ATOM 326 OE1 GLU A 23 2.825 14.819 0.341 1.00 0.00 O ATOM 327 OE2 GLU A 23 2.962 16.235 2.015 1.00 0.00 O ATOM 0 H GLU A 23 7.421 14.034 2.102 1.00 0.00 H new ATOM 0 HA GLU A 23 5.567 12.045 2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.997 14.438 0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.603 13.395 0.070 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.307 13.823 2.679 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.284 15.238 2.343 1.00 0.00 H new ATOM 334 N LEU A 24 5.643 10.524 0.109 1.00 0.00 N ATOM 335 CA LEU A 24 5.808 9.517 -0.934 1.00 0.00 C ATOM 336 C LEU A 24 4.785 9.714 -2.049 1.00 0.00 C ATOM 337 O LEU A 24 3.602 9.423 -1.877 1.00 0.00 O ATOM 338 CB LEU A 24 5.670 8.114 -0.341 1.00 0.00 C ATOM 339 CG LEU A 24 5.880 6.952 -1.312 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.328 6.896 -1.774 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.473 5.635 -0.664 1.00 0.00 C ATOM 0 H LEU A 24 4.887 10.331 0.766 1.00 0.00 H new ATOM 0 HA LEU A 24 6.806 9.629 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.386 8.014 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.675 8.022 0.095 1.00 0.00 H new ATOM 0 HG LEU A 24 5.248 7.115 -2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.458 6.063 -2.464 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.586 7.828 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.980 6.758 -0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.629 4.819 -1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.078 5.465 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.420 5.677 -0.385 1.00 0.00 H new ATOM 353 N GLY A 25 5.250 10.207 -3.192 1.00 0.00 N ATOM 354 CA GLY A 25 4.363 10.432 -4.319 1.00 0.00 C ATOM 355 C GLY A 25 4.066 9.159 -5.085 1.00 0.00 C ATOM 356 O GLY A 25 4.704 8.128 -4.864 1.00 0.00 O ATOM 0 H GLY A 25 6.225 10.455 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.428 10.864 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.814 11.161 -4.992 1.00 0.00 H new ATOM 360 N PHE A 26 3.095 9.228 -5.989 1.00 0.00 N ATOM 361 CA PHE A 26 2.713 8.069 -6.790 1.00 0.00 C ATOM 362 C PHE A 26 1.699 8.461 -7.862 1.00 0.00 C ATOM 363 O PHE A 26 1.052 9.505 -7.769 1.00 0.00 O ATOM 364 CB PHE A 26 2.128 6.974 -5.895 1.00 0.00 C ATOM 365 CG PHE A 26 1.211 7.499 -4.826 1.00 0.00 C ATOM 366 CD1 PHE A 26 -0.128 7.731 -5.097 1.00 0.00 C ATOM 367 CD2 PHE A 26 1.689 7.759 -3.553 1.00 0.00 C ATOM 368 CE1 PHE A 26 -0.974 8.215 -4.117 1.00 0.00 C ATOM 369 CE2 PHE A 26 0.848 8.241 -2.567 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.485 8.470 -2.851 1.00 0.00 C ATOM 0 H PHE A 26 2.558 10.073 -6.186 1.00 0.00 H new ATOM 0 HA PHE A 26 3.608 7.687 -7.282 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.581 6.263 -6.515 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.944 6.425 -5.425 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.515 7.531 -6.085 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.730 7.583 -3.328 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.015 8.393 -4.341 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.232 8.438 -1.577 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.144 8.848 -2.083 1.00 0.00 H new ATOM 380 N ARG A 27 1.568 7.616 -8.880 1.00 0.00 N ATOM 381 CA ARG A 27 0.636 7.874 -9.970 1.00 0.00 C ATOM 382 C ARG A 27 -0.713 7.212 -9.701 1.00 0.00 C ATOM 383 O ARG A 27 -0.876 6.488 -8.719 1.00 0.00 O ATOM 384 CB ARG A 27 1.212 7.363 -11.293 1.00 0.00 C ATOM 385 CG ARG A 27 2.176 8.336 -11.953 1.00 0.00 C ATOM 386 CD ARG A 27 3.218 8.842 -10.967 1.00 0.00 C ATOM 387 NE ARG A 27 4.316 9.532 -11.638 1.00 0.00 N ATOM 388 CZ ARG A 27 5.311 8.903 -12.255 1.00 0.00 C ATOM 389 NH1 ARG A 27 5.344 7.578 -12.288 1.00 0.00 N ATOM 390 NH2 ARG A 27 6.274 9.601 -12.843 1.00 0.00 N ATOM 0 H ARG A 27 2.095 6.748 -8.972 1.00 0.00 H new ATOM 0 HA ARG A 27 0.485 8.951 -10.038 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.727 6.419 -11.115 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.392 7.154 -11.980 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.673 7.846 -12.790 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.620 9.180 -12.362 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.745 9.519 -10.255 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.613 8.003 -10.394 1.00 0.00 H new ATOM 0 HE ARG A 27 4.320 10.552 -11.633 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.604 7.038 -11.839 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.109 7.099 -12.762 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.251 10.621 -12.822 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.038 9.118 -13.316 1.00 0.00 H new ATOM 404 N LYS A 28 -1.676 7.466 -10.580 1.00 0.00 N ATOM 405 CA LYS A 28 -3.010 6.894 -10.439 1.00 0.00 C ATOM 406 C LYS A 28 -2.984 5.387 -10.676 1.00 0.00 C ATOM 407 O LYS A 28 -2.298 4.903 -11.574 1.00 0.00 O ATOM 408 CB LYS A 28 -3.977 7.559 -11.421 1.00 0.00 C ATOM 409 CG LYS A 28 -5.411 7.075 -11.282 1.00 0.00 C ATOM 410 CD LYS A 28 -6.392 8.054 -11.907 1.00 0.00 C ATOM 411 CE LYS A 28 -7.632 7.345 -12.430 1.00 0.00 C ATOM 412 NZ LYS A 28 -8.570 8.288 -13.100 1.00 0.00 N ATOM 0 H LYS A 28 -1.558 8.064 -11.398 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.352 7.077 -9.420 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.950 8.638 -11.270 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.635 7.371 -12.439 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.515 6.100 -11.758 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.651 6.942 -10.227 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.683 8.800 -11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.905 8.587 -12.724 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.336 6.567 -13.133 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.143 6.850 -11.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.402 7.766 -13.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.873 9.016 -12.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.091 8.741 -13.904 1.00 0.00 H new ATOM 426 N ASN A 29 -3.738 4.653 -9.864 1.00 0.00 N ATOM 427 CA ASN A 29 -3.803 3.201 -9.987 1.00 0.00 C ATOM 428 C ASN A 29 -2.411 2.585 -9.888 1.00 0.00 C ATOM 429 O ASN A 29 -2.058 1.696 -10.663 1.00 0.00 O ATOM 430 CB ASN A 29 -4.453 2.808 -11.315 1.00 0.00 C ATOM 431 CG ASN A 29 -5.962 2.688 -11.207 1.00 0.00 C ATOM 432 OD1 ASN A 29 -6.478 1.891 -10.424 1.00 0.00 O ATOM 433 ND2 ASN A 29 -6.675 3.485 -11.995 1.00 0.00 N ATOM 0 H ASN A 29 -4.312 5.039 -9.115 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.410 2.819 -9.167 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.204 3.551 -12.072 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.039 1.858 -11.652 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.694 3.452 -11.966 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.203 4.130 -12.629 1.00 0.00 H new ATOM 440 N ASP A 30 -1.625 3.063 -8.928 1.00 0.00 N ATOM 441 CA ASP A 30 -0.272 2.557 -8.727 1.00 0.00 C ATOM 442 C ASP A 30 -0.187 1.727 -7.450 1.00 0.00 C ATOM 443 O ASP A 30 -0.804 2.061 -6.438 1.00 0.00 O ATOM 444 CB ASP A 30 0.722 3.716 -8.662 1.00 0.00 C ATOM 445 CG ASP A 30 1.128 4.210 -10.039 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.247 4.303 -10.918 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.325 4.501 -10.234 1.00 0.00 O ATOM 0 H ASP A 30 -1.901 3.799 -8.278 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.019 1.917 -9.573 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.280 4.539 -8.100 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.611 3.398 -8.117 1.00 0.00 H new ATOM 452 N ILE A 31 0.579 0.642 -7.505 1.00 0.00 N ATOM 453 CA ILE A 31 0.744 -0.236 -6.353 1.00 0.00 C ATOM 454 C ILE A 31 1.885 0.238 -5.461 1.00 0.00 C ATOM 455 O ILE A 31 2.997 0.482 -5.934 1.00 0.00 O ATOM 456 CB ILE A 31 1.015 -1.689 -6.787 1.00 0.00 C ATOM 457 CG1 ILE A 31 -0.121 -2.199 -7.677 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.182 -2.582 -5.569 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.474 -2.181 -7.000 1.00 0.00 C ATOM 0 H ILE A 31 1.095 0.350 -8.335 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.190 -0.202 -5.793 1.00 0.00 H new ATOM 0 HB ILE A 31 1.941 -1.715 -7.362 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.167 -1.589 -8.579 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.105 -3.218 -7.993 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.373 -3.606 -5.892 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.021 -2.228 -4.970 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.272 -2.554 -4.970 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.231 -2.555 -7.689 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.446 -2.814 -6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.722 -1.160 -6.709 1.00 0.00 H new ATOM 471 N ILE A 32 1.605 0.362 -4.168 1.00 0.00 N ATOM 472 CA ILE A 32 2.610 0.804 -3.209 1.00 0.00 C ATOM 473 C ILE A 32 2.660 -0.124 -2.000 1.00 0.00 C ATOM 474 O ILE A 32 1.627 -0.471 -1.426 1.00 0.00 O ATOM 475 CB ILE A 32 2.337 2.242 -2.727 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.257 3.195 -3.921 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.418 2.689 -1.755 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.370 4.396 -3.676 1.00 0.00 C ATOM 0 H ILE A 32 0.691 0.163 -3.761 1.00 0.00 H new ATOM 0 HA ILE A 32 3.570 0.779 -3.725 1.00 0.00 H new ATOM 0 HB ILE A 32 1.379 2.261 -2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.261 3.539 -4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.884 2.649 -4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.211 3.707 -1.424 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.431 2.022 -0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.388 2.659 -2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.360 5.028 -4.564 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.356 4.061 -3.458 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.754 4.965 -2.830 1.00 0.00 H new ATOM 490 N THR A 33 3.870 -0.521 -1.615 1.00 0.00 N ATOM 491 CA THR A 33 4.055 -1.409 -0.473 1.00 0.00 C ATOM 492 C THR A 33 3.937 -0.646 0.840 1.00 0.00 C ATOM 493 O THR A 33 4.462 0.460 0.978 1.00 0.00 O ATOM 494 CB THR A 33 5.426 -2.109 -0.525 1.00 0.00 C ATOM 495 OG1 THR A 33 5.494 -2.969 -1.668 1.00 0.00 O ATOM 496 CG2 THR A 33 5.667 -2.919 0.740 1.00 0.00 C ATOM 0 H THR A 33 4.735 -0.242 -2.077 1.00 0.00 H new ATOM 0 HA THR A 33 3.268 -2.161 -0.525 1.00 0.00 H new ATOM 0 HB THR A 33 6.198 -1.343 -0.601 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.369 -3.409 -1.695 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.641 -3.405 0.681 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.643 -2.257 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.890 -3.676 0.841 1.00 0.00 H new ATOM 504 N ILE A 34 3.243 -1.242 1.805 1.00 0.00 N ATOM 505 CA ILE A 34 3.058 -0.618 3.110 1.00 0.00 C ATOM 506 C ILE A 34 4.060 -1.158 4.124 1.00 0.00 C ATOM 507 O ILE A 34 3.983 -2.318 4.533 1.00 0.00 O ATOM 508 CB ILE A 34 1.631 -0.845 3.643 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.601 -0.273 2.667 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.475 -0.212 5.018 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.831 -0.498 3.099 1.00 0.00 C ATOM 0 H ILE A 34 2.800 -2.156 1.708 1.00 0.00 H new ATOM 0 HA ILE A 34 3.222 0.451 2.976 1.00 0.00 H new ATOM 0 HB ILE A 34 1.458 -1.917 3.735 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.774 0.797 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.751 -0.725 1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.462 -0.380 5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.189 -0.661 5.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.663 0.859 4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.506 -0.066 2.360 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.022 -1.568 3.184 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.999 -0.022 4.065 1.00 0.00 H new ATOM 523 N ILE A 35 5.000 -0.310 4.529 1.00 0.00 N ATOM 524 CA ILE A 35 6.015 -0.701 5.498 1.00 0.00 C ATOM 525 C ILE A 35 5.501 -0.547 6.925 1.00 0.00 C ATOM 526 O ILE A 35 5.405 -1.522 7.670 1.00 0.00 O ATOM 527 CB ILE A 35 7.301 0.133 5.336 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.790 0.076 3.887 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.378 -0.366 6.286 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.316 -1.282 3.481 1.00 0.00 C ATOM 0 H ILE A 35 5.079 0.652 4.200 1.00 0.00 H new ATOM 0 HA ILE A 35 6.245 -1.749 5.307 1.00 0.00 H new ATOM 0 HB ILE A 35 7.079 1.171 5.584 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.970 0.352 3.224 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.576 0.818 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.280 0.233 6.160 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.025 -0.279 7.314 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.602 -1.410 6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.645 -1.249 2.442 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.157 -1.552 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.526 -2.025 3.588 1.00 0.00 H new ATOM 542 N SER A 36 5.168 0.685 7.300 1.00 0.00 N ATOM 543 CA SER A 36 4.665 0.967 8.639 1.00 0.00 C ATOM 544 C SER A 36 3.540 1.995 8.591 1.00 0.00 C ATOM 545 O SER A 36 3.420 2.755 7.628 1.00 0.00 O ATOM 546 CB SER A 36 5.797 1.473 9.536 1.00 0.00 C ATOM 547 OG SER A 36 5.570 1.123 10.890 1.00 0.00 O ATOM 0 H SER A 36 5.238 1.503 6.695 1.00 0.00 H new ATOM 0 HA SER A 36 4.269 0.040 9.054 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.745 1.052 9.202 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.880 2.556 9.446 1.00 0.00 H new ATOM 0 HG SER A 36 6.308 1.456 11.442 1.00 0.00 H new ATOM 553 N GLN A 37 2.717 2.013 9.634 1.00 0.00 N ATOM 554 CA GLN A 37 1.600 2.948 9.710 1.00 0.00 C ATOM 555 C GLN A 37 1.853 4.011 10.773 1.00 0.00 C ATOM 556 O GLN A 37 2.253 3.701 11.896 1.00 0.00 O ATOM 557 CB GLN A 37 0.303 2.200 10.019 1.00 0.00 C ATOM 558 CG GLN A 37 0.059 1.003 9.114 1.00 0.00 C ATOM 559 CD GLN A 37 -0.037 1.388 7.651 1.00 0.00 C ATOM 560 OE1 GLN A 37 0.904 1.940 7.079 1.00 0.00 O ATOM 561 NE2 GLN A 37 -1.178 1.097 7.037 1.00 0.00 N ATOM 0 H GLN A 37 2.802 1.391 10.438 1.00 0.00 H new ATOM 0 HA GLN A 37 1.505 3.442 8.743 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.326 1.862 11.055 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.535 2.891 9.928 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.867 0.283 9.244 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.863 0.506 9.416 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.931 0.639 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.301 1.331 6.052 1.00 0.00 H new ATOM 570 N LYS A 38 1.618 5.269 10.412 1.00 0.00 N ATOM 571 CA LYS A 38 1.820 6.380 11.335 1.00 0.00 C ATOM 572 C LYS A 38 0.496 6.824 11.948 1.00 0.00 C ATOM 573 O LYS A 38 0.281 6.682 13.152 1.00 0.00 O ATOM 574 CB LYS A 38 2.477 7.557 10.610 1.00 0.00 C ATOM 575 CG LYS A 38 3.947 7.336 10.301 1.00 0.00 C ATOM 576 CD LYS A 38 4.651 8.642 9.973 1.00 0.00 C ATOM 577 CE LYS A 38 6.156 8.531 10.170 1.00 0.00 C ATOM 578 NZ LYS A 38 6.515 8.348 11.603 1.00 0.00 N ATOM 0 H LYS A 38 1.288 5.544 9.487 1.00 0.00 H new ATOM 0 HA LYS A 38 2.477 6.041 12.136 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.942 7.743 9.679 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.374 8.453 11.222 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.432 6.865 11.156 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.044 6.649 9.461 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.438 8.922 8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.258 9.437 10.607 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.537 7.691 9.590 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.640 9.429 9.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.495 8.659 11.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.875 8.913 12.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.426 7.344 11.858 1.00 0.00 H new ATOM 592 N ASP A 39 -0.389 7.360 11.114 1.00 0.00 N ATOM 593 CA ASP A 39 -1.693 7.822 11.575 1.00 0.00 C ATOM 594 C ASP A 39 -2.813 7.184 10.761 1.00 0.00 C ATOM 595 O ASP A 39 -2.561 6.481 9.784 1.00 0.00 O ATOM 596 CB ASP A 39 -1.781 9.345 11.483 1.00 0.00 C ATOM 597 CG ASP A 39 -2.707 9.936 12.527 1.00 0.00 C ATOM 598 OD1 ASP A 39 -2.368 9.869 13.728 1.00 0.00 O ATOM 599 OD2 ASP A 39 -3.770 10.467 12.146 1.00 0.00 O ATOM 0 H ASP A 39 -0.227 7.485 10.115 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.810 7.523 12.617 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.785 9.771 11.602 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.131 9.626 10.490 1.00 0.00 H new ATOM 604 N GLU A 40 -4.054 7.435 11.171 1.00 0.00 N ATOM 605 CA GLU A 40 -5.212 6.884 10.480 1.00 0.00 C ATOM 606 C GLU A 40 -5.183 7.243 8.997 1.00 0.00 C ATOM 607 O GLU A 40 -5.346 6.378 8.135 1.00 0.00 O ATOM 608 CB GLU A 40 -6.506 7.399 11.115 1.00 0.00 C ATOM 609 CG GLU A 40 -6.842 6.733 12.438 1.00 0.00 C ATOM 610 CD GLU A 40 -7.764 7.575 13.298 1.00 0.00 C ATOM 611 OE1 GLU A 40 -7.433 8.753 13.548 1.00 0.00 O ATOM 612 OE2 GLU A 40 -8.820 7.056 13.720 1.00 0.00 O ATOM 0 H GLU A 40 -4.281 8.016 11.978 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.176 5.799 10.574 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.421 8.475 11.271 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.330 7.241 10.419 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.311 5.768 12.246 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.920 6.536 12.985 1.00 0.00 H new ATOM 619 N HIS A 41 -4.975 8.523 8.708 1.00 0.00 N ATOM 620 CA HIS A 41 -4.925 8.998 7.330 1.00 0.00 C ATOM 621 C HIS A 41 -3.484 9.259 6.899 1.00 0.00 C ATOM 622 O HIS A 41 -3.229 10.099 6.034 1.00 0.00 O ATOM 623 CB HIS A 41 -5.755 10.272 7.176 1.00 0.00 C ATOM 624 CG HIS A 41 -7.206 10.013 6.910 1.00 0.00 C ATOM 625 ND1 HIS A 41 -7.659 9.323 5.805 1.00 0.00 N ATOM 626 CD2 HIS A 41 -8.309 10.354 7.616 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.977 9.252 5.841 1.00 0.00 C ATOM 628 NE2 HIS A 41 -9.397 9.870 6.930 1.00 0.00 N ATOM 0 H HIS A 41 -4.838 9.250 9.410 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.344 8.223 6.688 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.661 10.869 8.083 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.345 10.867 6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -8.330 10.904 8.545 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.604 8.771 5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -10.371 9.972 7.216 1.00 0.00 H new ATOM 637 N CYS A 42 -2.550 8.537 7.506 1.00 0.00 N ATOM 638 CA CYS A 42 -1.135 8.692 7.185 1.00 0.00 C ATOM 639 C CYS A 42 -0.400 7.362 7.309 1.00 0.00 C ATOM 640 O CYS A 42 -0.142 6.886 8.415 1.00 0.00 O ATOM 641 CB CYS A 42 -0.494 9.732 8.105 1.00 0.00 C ATOM 642 SG CYS A 42 -1.362 11.318 8.146 1.00 0.00 S ATOM 0 H CYS A 42 -2.746 7.838 8.223 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.057 9.033 6.153 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.450 9.328 9.116 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.534 9.901 7.784 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.278 11.335 7.223 1.00 0.00 H new ATOM 648 N TRP A 43 -0.068 6.766 6.170 1.00 0.00 N ATOM 649 CA TRP A 43 0.636 5.489 6.152 1.00 0.00 C ATOM 650 C TRP A 43 1.997 5.627 5.478 1.00 0.00 C ATOM 651 O TRP A 43 2.200 6.508 4.643 1.00 0.00 O ATOM 652 CB TRP A 43 -0.200 4.432 5.428 1.00 0.00 C ATOM 653 CG TRP A 43 -1.458 4.070 6.157 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.759 4.343 7.461 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.585 3.366 5.624 1.00 0.00 C ATOM 656 NE1 TRP A 43 -3.004 3.851 7.771 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.532 3.248 6.660 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.888 2.824 4.371 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.757 2.611 6.481 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.103 2.192 4.195 1.00 0.00 C ATOM 661 CH2 TRP A 43 -5.027 2.090 5.244 1.00 0.00 C ATOM 0 H TRP A 43 -0.275 7.146 5.247 1.00 0.00 H new ATOM 0 HA TRP A 43 0.792 5.174 7.184 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.457 4.800 4.435 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.403 3.534 5.290 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.113 4.869 8.148 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.461 3.923 8.680 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.184 2.898 3.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.469 2.531 7.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.346 1.769 3.232 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.970 1.591 5.073 1.00 0.00 H new ATOM 672 N VAL A 44 2.926 4.751 5.847 1.00 0.00 N ATOM 673 CA VAL A 44 4.269 4.775 5.276 1.00 0.00 C ATOM 674 C VAL A 44 4.507 3.563 4.382 1.00 0.00 C ATOM 675 O VAL A 44 4.521 2.426 4.852 1.00 0.00 O ATOM 676 CB VAL A 44 5.346 4.808 6.377 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.736 4.816 5.763 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.145 6.015 7.281 1.00 0.00 C ATOM 0 H VAL A 44 2.774 4.016 6.538 1.00 0.00 H new ATOM 0 HA VAL A 44 4.344 5.684 4.678 1.00 0.00 H new ATOM 0 HB VAL A 44 5.249 3.908 6.984 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.484 4.839 6.556 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.873 3.918 5.161 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.850 5.697 5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.914 6.023 8.053 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.215 6.928 6.690 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.162 5.960 7.749 1.00 0.00 H new ATOM 688 N GLY A 45 4.696 3.815 3.091 1.00 0.00 N ATOM 689 CA GLY A 45 4.933 2.735 2.151 1.00 0.00 C ATOM 690 C GLY A 45 6.268 2.862 1.446 1.00 0.00 C ATOM 691 O GLY A 45 7.095 3.694 1.815 1.00 0.00 O ATOM 0 H GLY A 45 4.689 4.748 2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.894 1.783 2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.134 2.721 1.410 1.00 0.00 H new ATOM 695 N GLU A 46 6.480 2.032 0.429 1.00 0.00 N ATOM 696 CA GLU A 46 7.726 2.054 -0.328 1.00 0.00 C ATOM 697 C GLU A 46 7.453 2.000 -1.828 1.00 0.00 C ATOM 698 O GLU A 46 6.805 1.074 -2.319 1.00 0.00 O ATOM 699 CB GLU A 46 8.619 0.881 0.082 1.00 0.00 C ATOM 700 CG GLU A 46 10.095 1.113 -0.196 1.00 0.00 C ATOM 701 CD GLU A 46 10.971 -0.006 0.331 1.00 0.00 C ATOM 702 OE1 GLU A 46 11.016 -0.191 1.565 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.611 -0.696 -0.490 1.00 0.00 O ATOM 0 H GLU A 46 5.805 1.336 0.111 1.00 0.00 H new ATOM 0 HA GLU A 46 8.241 2.988 -0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.484 0.688 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.294 -0.014 -0.448 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.247 1.213 -1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.403 2.055 0.258 1.00 0.00 H new ATOM 710 N LEU A 47 7.950 2.996 -2.551 1.00 0.00 N ATOM 711 CA LEU A 47 7.760 3.064 -3.995 1.00 0.00 C ATOM 712 C LEU A 47 8.894 3.840 -4.659 1.00 0.00 C ATOM 713 O LEU A 47 9.534 4.682 -4.030 1.00 0.00 O ATOM 714 CB LEU A 47 6.418 3.719 -4.323 1.00 0.00 C ATOM 715 CG LEU A 47 5.908 3.527 -5.753 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.076 2.257 -5.856 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.096 4.735 -6.196 1.00 0.00 C ATOM 0 H LEU A 47 8.489 3.769 -2.160 1.00 0.00 H new ATOM 0 HA LEU A 47 7.765 2.046 -4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.668 3.328 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.501 4.788 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 47 6.768 3.429 -6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.721 2.136 -6.880 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.688 1.398 -5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.222 2.326 -5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.741 4.581 -7.215 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.243 4.864 -5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.722 5.627 -6.160 1.00 0.00 H new ATOM 729 N ASN A 48 9.135 3.551 -5.934 1.00 0.00 N ATOM 730 CA ASN A 48 10.191 4.223 -6.683 1.00 0.00 C ATOM 731 C ASN A 48 11.488 4.265 -5.878 1.00 0.00 C ATOM 732 O ASN A 48 12.254 5.222 -5.968 1.00 0.00 O ATOM 733 CB ASN A 48 9.759 5.644 -7.050 1.00 0.00 C ATOM 734 CG ASN A 48 8.731 5.667 -8.165 1.00 0.00 C ATOM 735 OD1 ASN A 48 9.071 5.852 -9.334 1.00 0.00 O ATOM 736 ND2 ASN A 48 7.466 5.479 -7.807 1.00 0.00 N ATOM 0 H ASN A 48 8.614 2.857 -6.470 1.00 0.00 H new ATOM 0 HA ASN A 48 10.370 3.657 -7.597 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.346 6.134 -6.168 1.00 0.00 H new ATOM 0 HB3 ASN A 48 10.633 6.219 -7.354 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.730 5.484 -8.513 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.230 5.329 -6.826 1.00 0.00 H new ATOM 743 N GLY A 49 11.724 3.219 -5.093 1.00 0.00 N ATOM 744 CA GLY A 49 12.928 3.155 -4.285 1.00 0.00 C ATOM 745 C GLY A 49 12.959 4.224 -3.208 1.00 0.00 C ATOM 746 O GLY A 49 14.026 4.730 -2.860 1.00 0.00 O ATOM 0 H GLY A 49 11.103 2.415 -5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 49 12.998 2.172 -3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.801 3.266 -4.929 1.00 0.00 H new ATOM 750 N LEU A 50 11.789 4.566 -2.682 1.00 0.00 N ATOM 751 CA LEU A 50 11.687 5.580 -1.639 1.00 0.00 C ATOM 752 C LEU A 50 10.876 5.065 -0.455 1.00 0.00 C ATOM 753 O LEU A 50 10.152 4.075 -0.569 1.00 0.00 O ATOM 754 CB LEU A 50 11.044 6.851 -2.199 1.00 0.00 C ATOM 755 CG LEU A 50 11.668 7.413 -3.475 1.00 0.00 C ATOM 756 CD1 LEU A 50 10.852 8.585 -3.998 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.109 7.835 -3.224 1.00 0.00 C ATOM 0 H LEU A 50 10.897 4.156 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 50 12.694 5.811 -1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.991 6.646 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.082 7.622 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 50 11.666 6.629 -4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.312 8.972 -4.907 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.837 8.253 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.821 9.372 -3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.537 8.233 -4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.134 8.603 -2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.689 6.972 -2.897 1.00 0.00 H new ATOM 769 N ARG A 51 11.000 5.744 0.682 1.00 0.00 N ATOM 770 CA ARG A 51 10.278 5.354 1.886 1.00 0.00 C ATOM 771 C ARG A 51 9.828 6.583 2.671 1.00 0.00 C ATOM 772 O ARG A 51 10.638 7.260 3.305 1.00 0.00 O ATOM 773 CB ARG A 51 11.158 4.468 2.770 1.00 0.00 C ATOM 774 CG ARG A 51 10.372 3.465 3.599 1.00 0.00 C ATOM 775 CD ARG A 51 11.186 2.960 4.780 1.00 0.00 C ATOM 776 NE ARG A 51 11.063 3.834 5.943 1.00 0.00 N ATOM 777 CZ ARG A 51 10.074 3.750 6.825 1.00 0.00 C ATOM 778 NH1 ARG A 51 9.125 2.836 6.678 1.00 0.00 N ATOM 779 NH2 ARG A 51 10.032 4.583 7.858 1.00 0.00 N ATOM 0 H ARG A 51 11.593 6.566 0.793 1.00 0.00 H new ATOM 0 HA ARG A 51 9.395 4.792 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.867 3.930 2.140 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.742 5.101 3.438 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.454 3.929 3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.078 2.623 2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.856 1.956 5.045 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.235 2.885 4.492 1.00 0.00 H new ATOM 0 HE ARG A 51 11.776 4.549 6.086 1.00 0.00 H new ATOM 0 HH11 ARG A 51 9.153 2.194 5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.367 2.774 7.357 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.760 5.288 7.974 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.272 4.518 8.535 1.00 0.00 H new ATOM 793 N GLY A 52 8.530 6.868 2.622 1.00 0.00 N ATOM 794 CA GLY A 52 7.995 8.015 3.332 1.00 0.00 C ATOM 795 C GLY A 52 6.541 7.833 3.716 1.00 0.00 C ATOM 796 O GLY A 52 6.015 6.721 3.673 1.00 0.00 O ATOM 0 H GLY A 52 7.840 6.325 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.586 8.190 4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.094 8.903 2.708 1.00 0.00 H new ATOM 800 N TRP A 53 5.889 8.927 4.093 1.00 0.00 N ATOM 801 CA TRP A 53 4.484 8.882 4.488 1.00 0.00 C ATOM 802 C TRP A 53 3.584 9.353 3.353 1.00 0.00 C ATOM 803 O TRP A 53 4.057 9.918 2.366 1.00 0.00 O ATOM 804 CB TRP A 53 4.255 9.746 5.729 1.00 0.00 C ATOM 805 CG TRP A 53 4.211 11.214 5.431 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.239 11.990 4.978 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.080 12.082 5.568 1.00 0.00 C ATOM 808 NE1 TRP A 53 4.816 13.288 4.824 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.495 13.370 5.178 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.758 11.896 5.978 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.634 14.465 5.190 1.00 0.00 C ATOM 812 CZ3 TRP A 53 0.905 12.983 5.990 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.345 14.253 5.597 1.00 0.00 C ATOM 0 H TRP A 53 6.309 9.855 4.134 1.00 0.00 H new ATOM 0 HA TRP A 53 4.231 7.848 4.721 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.318 9.450 6.201 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.050 9.552 6.449 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.238 11.636 4.771 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.392 14.065 4.499 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.409 10.920 6.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.972 15.446 4.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.119 12.851 6.308 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.653 15.082 5.616 1.00 0.00 H new ATOM 824 N PHE A 54 2.284 9.116 3.496 1.00 0.00 N ATOM 825 CA PHE A 54 1.317 9.517 2.482 1.00 0.00 C ATOM 826 C PHE A 54 -0.111 9.324 2.985 1.00 0.00 C ATOM 827 O PHE A 54 -0.393 8.455 3.809 1.00 0.00 O ATOM 828 CB PHE A 54 1.530 8.710 1.198 1.00 0.00 C ATOM 829 CG PHE A 54 1.270 7.240 1.363 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.026 6.758 1.441 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.322 6.342 1.440 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.270 5.405 1.591 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.084 4.988 1.592 1.00 0.00 C ATOM 834 CZ PHE A 54 0.787 4.520 1.669 1.00 0.00 C ATOM 0 H PHE A 54 1.876 8.648 4.305 1.00 0.00 H new ATOM 0 HA PHE A 54 1.469 10.575 2.269 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.875 9.101 0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.554 8.853 0.854 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.856 7.447 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.338 6.703 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.285 5.041 1.647 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.912 4.297 1.650 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.600 3.463 1.790 1.00 0.00 H new ATOM 844 N PRO A 55 -1.033 10.155 2.477 1.00 0.00 N ATOM 845 CA PRO A 55 -2.448 10.097 2.860 1.00 0.00 C ATOM 846 C PRO A 55 -3.141 8.846 2.331 1.00 0.00 C ATOM 847 O PRO A 55 -3.354 8.706 1.126 1.00 0.00 O ATOM 848 CB PRO A 55 -3.041 11.351 2.213 1.00 0.00 C ATOM 849 CG PRO A 55 -2.143 11.645 1.062 1.00 0.00 C ATOM 850 CD PRO A 55 -0.768 11.214 1.489 1.00 0.00 C ATOM 0 HA PRO A 55 -2.577 10.057 3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.065 11.179 1.882 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.069 12.184 2.916 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.462 11.105 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.160 12.706 0.815 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.184 10.841 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.206 12.039 1.926 1.00 0.00 H new ATOM 858 N ALA A 56 -3.489 7.939 3.237 1.00 0.00 N ATOM 859 CA ALA A 56 -4.161 6.701 2.862 1.00 0.00 C ATOM 860 C ALA A 56 -5.402 6.984 2.023 1.00 0.00 C ATOM 861 O ALA A 56 -5.762 6.199 1.145 1.00 0.00 O ATOM 862 CB ALA A 56 -4.530 5.904 4.104 1.00 0.00 C ATOM 0 H ALA A 56 -3.316 8.038 4.237 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.473 6.111 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.031 4.982 3.809 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.626 5.663 4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.198 6.495 4.731 1.00 0.00 H new ATOM 868 N LYS A 57 -6.055 8.107 2.299 1.00 0.00 N ATOM 869 CA LYS A 57 -7.256 8.494 1.570 1.00 0.00 C ATOM 870 C LYS A 57 -6.987 8.557 0.070 1.00 0.00 C ATOM 871 O LYS A 57 -7.877 8.306 -0.743 1.00 0.00 O ATOM 872 CB LYS A 57 -7.765 9.850 2.065 1.00 0.00 C ATOM 873 CG LYS A 57 -6.927 11.024 1.588 1.00 0.00 C ATOM 874 CD LYS A 57 -7.747 12.301 1.518 1.00 0.00 C ATOM 875 CE LYS A 57 -8.392 12.475 0.151 1.00 0.00 C ATOM 876 NZ LYS A 57 -9.617 13.319 0.220 1.00 0.00 N ATOM 0 H LYS A 57 -5.772 8.766 3.024 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.019 7.738 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.793 9.988 1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -7.783 9.846 3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.084 11.168 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.513 10.801 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.520 12.281 2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.108 13.157 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.676 12.930 -0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.647 11.497 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.027 13.414 -0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.311 12.873 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.370 14.261 0.586 1.00 0.00 H new ATOM 890 N PHE A 58 -5.752 8.893 -0.291 1.00 0.00 N ATOM 891 CA PHE A 58 -5.365 8.988 -1.693 1.00 0.00 C ATOM 892 C PHE A 58 -5.251 7.602 -2.321 1.00 0.00 C ATOM 893 O PHE A 58 -5.416 7.440 -3.531 1.00 0.00 O ATOM 894 CB PHE A 58 -4.035 9.732 -1.828 1.00 0.00 C ATOM 895 CG PHE A 58 -4.192 11.217 -1.989 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.568 12.007 -0.913 1.00 0.00 C ATOM 897 CD2 PHE A 58 -3.964 11.822 -3.213 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.714 13.374 -1.060 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.107 13.189 -3.365 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.483 13.966 -2.286 1.00 0.00 C ATOM 0 H PHE A 58 -5.003 9.104 0.368 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.140 9.544 -2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.425 9.533 -0.947 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.492 9.337 -2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.748 11.550 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.671 11.219 -4.060 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.009 13.979 -0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.925 13.648 -4.325 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.596 15.034 -2.401 1.00 0.00 H new ATOM 910 N VAL A 59 -4.965 6.604 -1.491 1.00 0.00 N ATOM 911 CA VAL A 59 -4.829 5.231 -1.963 1.00 0.00 C ATOM 912 C VAL A 59 -5.921 4.340 -1.384 1.00 0.00 C ATOM 913 O VAL A 59 -6.709 4.774 -0.543 1.00 0.00 O ATOM 914 CB VAL A 59 -3.453 4.644 -1.596 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.336 5.546 -2.103 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.345 4.443 -0.092 1.00 0.00 C ATOM 0 H VAL A 59 -4.823 6.721 -0.488 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.925 5.259 -3.048 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.351 3.672 -2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.371 5.116 -1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.405 5.636 -3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.432 6.533 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.367 4.028 0.150 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.467 5.401 0.413 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.123 3.756 0.240 1.00 0.00 H new ATOM 926 N GLU A 60 -5.961 3.090 -1.836 1.00 0.00 N ATOM 927 CA GLU A 60 -6.956 2.136 -1.361 1.00 0.00 C ATOM 928 C GLU A 60 -6.298 0.827 -0.940 1.00 0.00 C ATOM 929 O GLU A 60 -5.505 0.250 -1.684 1.00 0.00 O ATOM 930 CB GLU A 60 -8.000 1.871 -2.449 1.00 0.00 C ATOM 931 CG GLU A 60 -9.173 1.030 -1.975 1.00 0.00 C ATOM 932 CD GLU A 60 -10.430 1.272 -2.786 1.00 0.00 C ATOM 933 OE1 GLU A 60 -10.404 1.021 -4.009 1.00 0.00 O ATOM 934 OE2 GLU A 60 -11.439 1.715 -2.198 1.00 0.00 O ATOM 0 H GLU A 60 -5.315 2.715 -2.531 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.451 2.568 -0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.374 2.825 -2.821 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.519 1.368 -3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.905 -0.025 -2.033 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.373 1.251 -0.927 1.00 0.00 H new ATOM 941 N VAL A 61 -6.633 0.361 0.260 1.00 0.00 N ATOM 942 CA VAL A 61 -6.076 -0.880 0.781 1.00 0.00 C ATOM 943 C VAL A 61 -6.372 -2.049 -0.150 1.00 0.00 C ATOM 944 O VAL A 61 -7.310 -2.001 -0.947 1.00 0.00 O ATOM 945 CB VAL A 61 -6.630 -1.200 2.183 1.00 0.00 C ATOM 946 CG1 VAL A 61 -6.059 -2.513 2.696 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.328 -0.063 3.147 1.00 0.00 C ATOM 0 H VAL A 61 -7.288 0.826 0.889 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.997 -0.738 0.849 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.712 -1.307 2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -6.462 -2.722 3.687 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.333 -3.319 2.016 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.973 -2.440 2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.726 -0.306 4.132 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.249 0.078 3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.792 0.854 2.784 1.00 0.00 H new ATOM 957 N LEU A 62 -5.569 -3.103 -0.045 1.00 0.00 N ATOM 958 CA LEU A 62 -5.745 -4.287 -0.878 1.00 0.00 C ATOM 959 C LEU A 62 -5.409 -5.555 -0.099 1.00 0.00 C ATOM 960 O LEU A 62 -4.402 -5.613 0.607 1.00 0.00 O ATOM 961 CB LEU A 62 -4.867 -4.192 -2.126 1.00 0.00 C ATOM 962 CG LEU A 62 -4.621 -2.783 -2.668 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.366 -2.754 -3.527 1.00 0.00 C ATOM 964 CD2 LEU A 62 -5.825 -2.300 -3.462 1.00 0.00 C ATOM 0 H LEU A 62 -4.789 -3.161 0.610 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.791 -4.336 -1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.902 -4.647 -1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.326 -4.788 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.474 -2.109 -1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.207 -1.744 -3.904 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.508 -3.057 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.483 -3.440 -4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.633 -1.296 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.003 -2.975 -4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.703 -2.282 -2.817 1.00 0.00 H new