USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 500 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 SER OG : rot 13:sc= 0.737 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -68:sc= 1.02 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 88:sc= 0.0789 USER MOD Single : A 38 TYR OH : rot -15:sc= -0.113 USER MOD Single : A 39 GLN : amide:sc= -0.484 X(o=-0.48,f=-0.028) USER MOD Single : A 44 MET CE :methyl -176:sc= -1.55 (180deg=-1.59) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 30:sc= 0 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN : amide:sc= -0.204 K(o=-0.2,f=-0.96) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.592 18.285 -1.309 1.00 0.00 N ATOM 119 CA SER A 12 -9.924 17.500 -0.284 1.00 0.00 C ATOM 120 C SER A 12 -10.925 16.563 0.394 1.00 0.00 C ATOM 121 O SER A 12 -10.543 15.522 0.926 1.00 0.00 O ATOM 122 CB SER A 12 -9.256 18.405 0.754 1.00 0.00 C ATOM 123 OG SER A 12 -9.224 19.766 0.334 1.00 0.00 O ATOM 0 HA SER A 12 -9.146 16.904 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.793 18.330 1.700 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.239 18.058 0.937 1.00 0.00 H new ATOM 0 HG SER A 12 -9.820 19.885 -0.435 1.00 0.00 H new ATOM 129 N THR A 13 -12.186 16.965 0.351 1.00 0.00 N ATOM 130 CA THR A 13 -13.245 16.174 0.955 1.00 0.00 C ATOM 131 C THR A 13 -13.181 14.729 0.456 1.00 0.00 C ATOM 132 O THR A 13 -12.970 13.806 1.241 1.00 0.00 O ATOM 133 CB THR A 13 -14.578 16.862 0.656 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.757 17.761 1.747 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.768 15.905 0.763 1.00 0.00 C ATOM 0 H THR A 13 -12.499 17.828 -0.093 1.00 0.00 H new ATOM 0 HA THR A 13 -13.128 16.117 2.037 1.00 0.00 H new ATOM 0 HB THR A 13 -14.547 17.293 -0.345 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.598 18.251 1.633 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.689 16.444 0.541 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.644 15.089 0.051 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.819 15.499 1.773 1.00 0.00 H new ATOM 143 N ALA A 14 -13.368 14.578 -0.847 1.00 0.00 N ATOM 144 CA ALA A 14 -13.334 13.261 -1.460 1.00 0.00 C ATOM 145 C ALA A 14 -12.195 12.446 -0.845 1.00 0.00 C ATOM 146 O ALA A 14 -12.335 11.244 -0.625 1.00 0.00 O ATOM 147 CB ALA A 14 -13.194 13.407 -2.976 1.00 0.00 C ATOM 0 H ALA A 14 -13.544 15.346 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.263 12.725 -1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.168 12.419 -3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.043 13.968 -3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.271 13.938 -3.207 1.00 0.00 H new ATOM 153 N ALA A 15 -11.092 13.132 -0.584 1.00 0.00 N ATOM 154 CA ALA A 15 -9.930 12.487 0.002 1.00 0.00 C ATOM 155 C ALA A 15 -10.272 12.016 1.416 1.00 0.00 C ATOM 156 O ALA A 15 -10.023 10.863 1.768 1.00 0.00 O ATOM 157 CB ALA A 15 -8.744 13.454 -0.020 1.00 0.00 C ATOM 0 H ALA A 15 -10.979 14.129 -0.768 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.646 11.609 -0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.872 12.970 0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.523 13.735 -1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.992 14.347 0.554 1.00 0.00 H new ATOM 163 N VAL A 16 -10.837 12.930 2.190 1.00 0.00 N ATOM 164 CA VAL A 16 -11.216 12.623 3.559 1.00 0.00 C ATOM 165 C VAL A 16 -12.059 11.346 3.575 1.00 0.00 C ATOM 166 O VAL A 16 -11.904 10.506 4.460 1.00 0.00 O ATOM 167 CB VAL A 16 -11.932 13.820 4.185 1.00 0.00 C ATOM 168 CG1 VAL A 16 -12.226 13.570 5.666 1.00 0.00 C ATOM 169 CG2 VAL A 16 -11.122 15.104 3.996 1.00 0.00 C ATOM 0 H VAL A 16 -11.042 13.885 1.895 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.331 12.437 4.168 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.885 13.947 3.671 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.736 14.437 6.087 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.862 12.691 5.767 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.290 13.405 6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.654 15.940 4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.147 14.993 4.471 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.987 15.296 2.932 1.00 0.00 H new ATOM 179 N ALA A 17 -12.934 11.240 2.585 1.00 0.00 N ATOM 180 CA ALA A 17 -13.802 10.080 2.475 1.00 0.00 C ATOM 181 C ALA A 17 -12.987 8.884 1.981 1.00 0.00 C ATOM 182 O ALA A 17 -12.904 7.862 2.662 1.00 0.00 O ATOM 183 CB ALA A 17 -14.976 10.407 1.549 1.00 0.00 C ATOM 0 H ALA A 17 -13.060 11.938 1.852 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.217 9.817 3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.627 9.537 1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.540 11.245 1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.598 10.672 0.562 1.00 0.00 H new ATOM 189 N VAL A 18 -12.406 9.049 0.802 1.00 0.00 N ATOM 190 CA VAL A 18 -11.600 7.995 0.210 1.00 0.00 C ATOM 191 C VAL A 18 -10.614 7.466 1.254 1.00 0.00 C ATOM 192 O VAL A 18 -10.359 6.265 1.319 1.00 0.00 O ATOM 193 CB VAL A 18 -10.912 8.511 -1.055 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.471 8.935 -0.762 1.00 0.00 C ATOM 195 CG2 VAL A 18 -10.959 7.464 -2.170 1.00 0.00 C ATOM 0 H VAL A 18 -12.477 9.897 0.240 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.229 7.159 -0.096 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.457 9.391 -1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.005 9.298 -1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.470 9.729 -0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.910 8.080 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.463 7.856 -3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.450 6.558 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.997 7.231 -2.407 1.00 0.00 H new ATOM 205 N LEU A 19 -10.085 8.390 2.043 1.00 0.00 N ATOM 206 CA LEU A 19 -9.133 8.031 3.080 1.00 0.00 C ATOM 207 C LEU A 19 -9.848 7.228 4.168 1.00 0.00 C ATOM 208 O LEU A 19 -9.343 6.200 4.619 1.00 0.00 O ATOM 209 CB LEU A 19 -8.419 9.278 3.606 1.00 0.00 C ATOM 210 CG LEU A 19 -7.410 9.925 2.654 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.812 11.192 3.268 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.329 8.925 2.239 1.00 0.00 C ATOM 0 H LEU A 19 -10.298 9.386 1.985 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.351 7.390 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.173 10.022 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.901 9.014 4.528 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.938 10.224 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.098 11.632 2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.608 11.908 3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.303 10.940 4.198 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.625 9.410 1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.799 8.574 3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.792 8.077 1.734 1.00 0.00 H new ATOM 224 N LYS A 20 -11.012 7.726 4.559 1.00 0.00 N ATOM 225 CA LYS A 20 -11.801 7.067 5.585 1.00 0.00 C ATOM 226 C LYS A 20 -12.090 5.627 5.155 1.00 0.00 C ATOM 227 O LYS A 20 -11.941 4.698 5.947 1.00 0.00 O ATOM 228 CB LYS A 20 -13.060 7.880 5.897 1.00 0.00 C ATOM 229 CG LYS A 20 -13.349 7.887 7.400 1.00 0.00 C ATOM 230 CD LYS A 20 -13.139 9.282 7.991 1.00 0.00 C ATOM 231 CE LYS A 20 -12.505 9.199 9.381 1.00 0.00 C ATOM 232 NZ LYS A 20 -13.297 9.976 10.360 1.00 0.00 N ATOM 0 H LYS A 20 -11.427 8.578 4.183 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.243 7.015 6.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.934 8.903 5.542 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.911 7.459 5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.374 7.563 7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.697 7.173 7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.500 9.868 7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.095 9.802 8.054 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.445 8.158 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.485 9.581 9.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.852 9.909 11.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.333 10.973 10.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.263 9.594 10.407 1.00 0.00 H new ATOM 246 N ARG A 21 -12.497 5.488 3.902 1.00 0.00 N ATOM 247 CA ARG A 21 -12.808 4.177 3.358 1.00 0.00 C ATOM 248 C ARG A 21 -11.554 3.301 3.336 1.00 0.00 C ATOM 249 O ARG A 21 -11.552 2.200 3.885 1.00 0.00 O ATOM 250 CB ARG A 21 -13.368 4.289 1.938 1.00 0.00 C ATOM 251 CG ARG A 21 -14.885 4.484 1.962 1.00 0.00 C ATOM 252 CD ARG A 21 -15.599 3.188 2.349 1.00 0.00 C ATOM 253 NE ARG A 21 -17.012 3.470 2.690 1.00 0.00 N ATOM 254 CZ ARG A 21 -17.960 2.529 2.800 1.00 0.00 C ATOM 255 NH1 ARG A 21 -17.653 1.241 2.596 1.00 0.00 N ATOM 256 NH2 ARG A 21 -19.215 2.878 3.114 1.00 0.00 N ATOM 0 H ARG A 21 -12.619 6.261 3.248 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.563 3.722 4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.898 5.127 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.122 3.389 1.374 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.143 5.271 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.228 4.813 0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.550 2.476 1.525 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.096 2.726 3.199 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.281 4.441 2.851 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.697 0.976 2.357 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.375 0.525 2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.448 3.859 3.269 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.937 2.163 3.198 1.00 0.00 H new ATOM 270 N ALA A 22 -10.518 3.822 2.696 1.00 0.00 N ATOM 271 CA ALA A 22 -9.260 3.101 2.596 1.00 0.00 C ATOM 272 C ALA A 22 -8.934 2.463 3.948 1.00 0.00 C ATOM 273 O ALA A 22 -8.679 1.262 4.027 1.00 0.00 O ATOM 274 CB ALA A 22 -8.162 4.053 2.119 1.00 0.00 C ATOM 0 H ALA A 22 -10.524 4.735 2.241 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.335 2.298 1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.219 3.512 2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.428 4.455 1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.055 4.871 2.831 1.00 0.00 H new ATOM 280 N VAL A 23 -8.951 3.296 4.978 1.00 0.00 N ATOM 281 CA VAL A 23 -8.660 2.829 6.323 1.00 0.00 C ATOM 282 C VAL A 23 -9.491 1.578 6.615 1.00 0.00 C ATOM 283 O VAL A 23 -8.963 0.577 7.098 1.00 0.00 O ATOM 284 CB VAL A 23 -8.899 3.954 7.331 1.00 0.00 C ATOM 285 CG1 VAL A 23 -9.207 3.390 8.720 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.706 4.910 7.380 1.00 0.00 C ATOM 0 H VAL A 23 -9.162 4.292 4.908 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.610 2.550 6.411 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.769 4.521 6.999 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.373 4.211 9.418 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.102 2.770 8.671 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.366 2.787 9.063 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.903 5.700 8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.812 4.361 7.675 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.552 5.351 6.395 1.00 0.00 H new ATOM 296 N GLU A 24 -10.776 1.675 6.308 1.00 0.00 N ATOM 297 CA GLU A 24 -11.685 0.564 6.532 1.00 0.00 C ATOM 298 C GLU A 24 -11.211 -0.672 5.765 1.00 0.00 C ATOM 299 O GLU A 24 -10.896 -1.698 6.367 1.00 0.00 O ATOM 300 CB GLU A 24 -13.115 0.938 6.138 1.00 0.00 C ATOM 301 CG GLU A 24 -13.639 2.087 7.001 1.00 0.00 C ATOM 302 CD GLU A 24 -13.859 1.633 8.446 1.00 0.00 C ATOM 303 OE1 GLU A 24 -14.890 0.964 8.679 1.00 0.00 O ATOM 304 OE2 GLU A 24 -12.993 1.963 9.283 1.00 0.00 O ATOM 0 H GLU A 24 -11.209 2.506 5.906 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.686 0.329 7.596 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.143 1.226 5.087 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.765 0.070 6.248 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -12.930 2.915 6.980 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.576 2.460 6.587 1.00 0.00 H new ATOM 311 N LEU A 25 -11.174 -0.534 4.447 1.00 0.00 N ATOM 312 CA LEU A 25 -10.743 -1.627 3.592 1.00 0.00 C ATOM 313 C LEU A 25 -9.466 -2.244 4.165 1.00 0.00 C ATOM 314 O LEU A 25 -9.339 -3.465 4.232 1.00 0.00 O ATOM 315 CB LEU A 25 -10.601 -1.150 2.145 1.00 0.00 C ATOM 316 CG LEU A 25 -11.904 -0.797 1.424 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.631 0.068 0.192 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.696 -2.058 1.075 1.00 0.00 C ATOM 0 H LEU A 25 -11.435 0.318 3.951 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.496 -2.415 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.954 -0.273 2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.093 -1.928 1.575 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.521 -0.207 2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.573 0.305 -0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.139 0.992 0.498 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.986 -0.475 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.617 -1.779 0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.098 -2.695 0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.938 -2.600 1.989 1.00 0.00 H new ATOM 330 N ASP A 26 -8.552 -1.371 4.562 1.00 0.00 N ATOM 331 CA ASP A 26 -7.289 -1.815 5.127 1.00 0.00 C ATOM 332 C ASP A 26 -7.562 -2.692 6.351 1.00 0.00 C ATOM 333 O ASP A 26 -6.866 -3.679 6.580 1.00 0.00 O ATOM 334 CB ASP A 26 -6.439 -0.626 5.578 1.00 0.00 C ATOM 335 CG ASP A 26 -4.974 -0.674 5.138 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.747 -1.023 3.959 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.115 -0.360 5.989 1.00 0.00 O ATOM 0 H ASP A 26 -8.661 -0.359 4.504 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.753 -2.371 4.358 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.888 0.289 5.193 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.474 -0.565 6.666 1.00 0.00 H new ATOM 342 N ALA A 27 -8.578 -2.299 7.105 1.00 0.00 N ATOM 343 CA ALA A 27 -8.952 -3.036 8.300 1.00 0.00 C ATOM 344 C ALA A 27 -9.723 -4.295 7.896 1.00 0.00 C ATOM 345 O ALA A 27 -9.745 -5.278 8.636 1.00 0.00 O ATOM 346 CB ALA A 27 -9.763 -2.129 9.228 1.00 0.00 C ATOM 0 H ALA A 27 -9.154 -1.480 6.912 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.065 -3.353 8.848 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.043 -2.683 10.124 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.161 -1.264 9.509 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.663 -1.793 8.713 1.00 0.00 H new ATOM 352 N GLU A 28 -10.336 -4.225 6.724 1.00 0.00 N ATOM 353 CA GLU A 28 -11.106 -5.346 6.213 1.00 0.00 C ATOM 354 C GLU A 28 -10.187 -6.336 5.493 1.00 0.00 C ATOM 355 O GLU A 28 -10.645 -7.365 4.998 1.00 0.00 O ATOM 356 CB GLU A 28 -12.227 -4.866 5.289 1.00 0.00 C ATOM 357 CG GLU A 28 -13.235 -4.005 6.052 1.00 0.00 C ATOM 358 CD GLU A 28 -14.534 -4.773 6.302 1.00 0.00 C ATOM 359 OE1 GLU A 28 -14.571 -5.514 7.308 1.00 0.00 O ATOM 360 OE2 GLU A 28 -15.461 -4.602 5.482 1.00 0.00 O ATOM 0 H GLU A 28 -10.315 -3.409 6.113 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.570 -5.858 7.056 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.803 -4.292 4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.735 -5.725 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.805 -3.692 7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.448 -3.099 5.485 1.00 0.00 H new ATOM 367 N SER A 29 -8.909 -5.990 5.459 1.00 0.00 N ATOM 368 CA SER A 29 -7.922 -6.836 4.808 1.00 0.00 C ATOM 369 C SER A 29 -7.967 -6.621 3.293 1.00 0.00 C ATOM 370 O SER A 29 -7.213 -7.248 2.551 1.00 0.00 O ATOM 371 CB SER A 29 -8.155 -8.311 5.142 1.00 0.00 C ATOM 372 OG SER A 29 -9.013 -8.944 4.197 1.00 0.00 O ATOM 0 H SER A 29 -8.534 -5.136 5.871 1.00 0.00 H new ATOM 0 HA SER A 29 -6.935 -6.559 5.179 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.198 -8.832 5.168 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.590 -8.393 6.138 1.00 0.00 H new ATOM 0 HG SER A 29 -9.918 -8.579 4.281 1.00 0.00 H new ATOM 378 N ARG A 30 -8.860 -5.733 2.880 1.00 0.00 N ATOM 379 CA ARG A 30 -9.013 -5.428 1.467 1.00 0.00 C ATOM 380 C ARG A 30 -7.998 -4.365 1.041 1.00 0.00 C ATOM 381 O ARG A 30 -8.377 -3.257 0.664 1.00 0.00 O ATOM 382 CB ARG A 30 -10.426 -4.927 1.162 1.00 0.00 C ATOM 383 CG ARG A 30 -11.480 -5.861 1.759 1.00 0.00 C ATOM 384 CD ARG A 30 -12.893 -5.360 1.455 1.00 0.00 C ATOM 385 NE ARG A 30 -13.647 -6.392 0.710 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.033 -7.564 1.233 1.00 0.00 C ATOM 387 NH1 ARG A 30 -13.738 -7.859 2.506 1.00 0.00 N ATOM 388 NH2 ARG A 30 -14.714 -8.441 0.482 1.00 0.00 N ATOM 0 H ARG A 30 -9.484 -5.215 3.498 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.838 -6.347 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.555 -3.923 1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.566 -4.857 0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.352 -6.865 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.340 -5.931 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.410 -5.120 2.384 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.844 -4.441 0.871 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.888 -6.200 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.220 -7.192 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.032 -8.751 2.904 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.938 -8.216 -0.487 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.008 -9.333 0.880 1.00 0.00 H new ATOM 402 N TYR A 31 -6.730 -4.740 1.115 1.00 0.00 N ATOM 403 CA TYR A 31 -5.658 -3.833 0.741 1.00 0.00 C ATOM 404 C TYR A 31 -5.775 -3.422 -0.728 1.00 0.00 C ATOM 405 O TYR A 31 -5.543 -2.264 -1.073 1.00 0.00 O ATOM 406 CB TYR A 31 -4.357 -4.612 0.938 1.00 0.00 C ATOM 407 CG TYR A 31 -4.088 -5.017 2.389 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.176 -4.076 3.395 1.00 0.00 C ATOM 409 CD2 TYR A 31 -3.756 -6.322 2.691 1.00 0.00 C ATOM 410 CE1 TYR A 31 -3.922 -4.457 4.761 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.503 -6.703 4.057 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.598 -5.751 5.024 1.00 0.00 C ATOM 413 OH TYR A 31 -3.359 -6.111 6.314 1.00 0.00 O ATOM 0 H TYR A 31 -6.420 -5.660 1.429 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.696 -2.925 1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.386 -5.510 0.320 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.525 -4.006 0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.435 -3.055 3.158 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.686 -7.058 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.987 -3.731 5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.244 -7.721 4.308 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.140 -7.066 6.352 1.00 0.00 H new ATOM 423 N GLN A 32 -6.135 -4.393 -1.554 1.00 0.00 N ATOM 424 CA GLN A 32 -6.286 -4.147 -2.978 1.00 0.00 C ATOM 425 C GLN A 32 -7.274 -3.004 -3.218 1.00 0.00 C ATOM 426 O GLN A 32 -7.283 -2.400 -4.290 1.00 0.00 O ATOM 427 CB GLN A 32 -6.727 -5.416 -3.710 1.00 0.00 C ATOM 428 CG GLN A 32 -5.719 -5.802 -4.794 1.00 0.00 C ATOM 429 CD GLN A 32 -6.205 -5.364 -6.177 1.00 0.00 C ATOM 430 OE1 GLN A 32 -6.892 -6.087 -6.880 1.00 0.00 O ATOM 431 NE2 GLN A 32 -5.811 -4.143 -6.527 1.00 0.00 N ATOM 0 H GLN A 32 -6.327 -5.352 -1.264 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.317 -3.853 -3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.831 -6.234 -2.997 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.707 -5.259 -4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.755 -5.340 -4.580 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.564 -6.881 -4.784 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.237 -3.590 -5.891 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.083 -3.759 -7.432 1.00 0.00 H new ATOM 440 N GLN A 33 -8.084 -2.742 -2.202 1.00 0.00 N ATOM 441 CA GLN A 33 -9.074 -1.682 -2.289 1.00 0.00 C ATOM 442 C GLN A 33 -8.628 -0.470 -1.469 1.00 0.00 C ATOM 443 O GLN A 33 -8.849 0.672 -1.870 1.00 0.00 O ATOM 444 CB GLN A 33 -10.448 -2.177 -1.833 1.00 0.00 C ATOM 445 CG GLN A 33 -10.929 -3.340 -2.704 1.00 0.00 C ATOM 446 CD GLN A 33 -12.457 -3.374 -2.778 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.121 -4.124 -2.082 1.00 0.00 O ATOM 448 NE2 GLN A 33 -12.974 -2.522 -3.659 1.00 0.00 N ATOM 0 H GLN A 33 -8.075 -3.245 -1.315 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.161 -1.378 -3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.397 -2.495 -0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.168 -1.360 -1.882 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.515 -3.243 -3.708 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.560 -4.281 -2.296 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.360 -1.922 -4.210 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.985 -2.468 -3.784 1.00 0.00 H new ATOM 457 N ALA A 34 -8.007 -0.759 -0.334 1.00 0.00 N ATOM 458 CA ALA A 34 -7.528 0.292 0.546 1.00 0.00 C ATOM 459 C ALA A 34 -6.352 1.011 -0.118 1.00 0.00 C ATOM 460 O ALA A 34 -6.023 2.139 0.246 1.00 0.00 O ATOM 461 CB ALA A 34 -7.154 -0.308 1.903 1.00 0.00 C ATOM 0 H ALA A 34 -7.825 -1.707 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.310 1.031 0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.794 0.481 2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.031 -0.780 2.346 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.370 -1.053 1.768 1.00 0.00 H new ATOM 467 N LEU A 35 -5.749 0.328 -1.080 1.00 0.00 N ATOM 468 CA LEU A 35 -4.617 0.887 -1.799 1.00 0.00 C ATOM 469 C LEU A 35 -5.094 2.052 -2.667 1.00 0.00 C ATOM 470 O LEU A 35 -4.706 3.198 -2.443 1.00 0.00 O ATOM 471 CB LEU A 35 -3.887 -0.206 -2.583 1.00 0.00 C ATOM 472 CG LEU A 35 -2.522 0.178 -3.157 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.672 0.842 -4.527 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.742 1.056 -2.177 1.00 0.00 C ATOM 0 H LEU A 35 -6.023 -0.608 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.884 1.290 -1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.754 -1.068 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.528 -0.525 -3.405 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.943 -0.734 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.687 1.105 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.159 0.151 -5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.277 1.744 -4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.776 1.314 -2.610 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.306 1.967 -1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.588 0.513 -1.245 1.00 0.00 H new ATOM 486 N VAL A 36 -5.929 1.720 -3.641 1.00 0.00 N ATOM 487 CA VAL A 36 -6.463 2.725 -4.544 1.00 0.00 C ATOM 488 C VAL A 36 -7.045 3.881 -3.727 1.00 0.00 C ATOM 489 O VAL A 36 -6.739 5.044 -3.986 1.00 0.00 O ATOM 490 CB VAL A 36 -7.483 2.089 -5.490 1.00 0.00 C ATOM 491 CG1 VAL A 36 -7.015 0.708 -5.953 1.00 0.00 C ATOM 492 CG2 VAL A 36 -8.864 2.008 -4.835 1.00 0.00 C ATOM 0 H VAL A 36 -6.249 0.769 -3.824 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.671 3.136 -5.170 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.566 2.727 -6.370 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.758 0.278 -6.624 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.064 0.803 -6.477 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.889 0.058 -5.087 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.570 1.552 -5.529 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.803 1.403 -3.930 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.204 3.011 -4.578 1.00 0.00 H new ATOM 502 N CYS A 37 -7.873 3.521 -2.758 1.00 0.00 N ATOM 503 CA CYS A 37 -8.500 4.513 -1.902 1.00 0.00 C ATOM 504 C CYS A 37 -7.409 5.439 -1.361 1.00 0.00 C ATOM 505 O CYS A 37 -7.446 6.648 -1.589 1.00 0.00 O ATOM 506 CB CYS A 37 -9.305 3.862 -0.776 1.00 0.00 C ATOM 507 SG CYS A 37 -10.870 3.183 -1.438 1.00 0.00 S ATOM 0 H CYS A 37 -8.124 2.555 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.216 5.096 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.721 3.067 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.517 4.596 0.002 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.674 1.966 -1.852 1.00 0.00 H new ATOM 513 N TYR A 38 -6.463 4.838 -0.655 1.00 0.00 N ATOM 514 CA TYR A 38 -5.363 5.593 -0.080 1.00 0.00 C ATOM 515 C TYR A 38 -4.701 6.485 -1.133 1.00 0.00 C ATOM 516 O TYR A 38 -4.339 7.625 -0.847 1.00 0.00 O ATOM 517 CB TYR A 38 -4.347 4.557 0.405 1.00 0.00 C ATOM 518 CG TYR A 38 -4.594 4.064 1.832 1.00 0.00 C ATOM 519 CD1 TYR A 38 -4.978 4.955 2.813 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.433 2.728 2.138 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.211 4.491 4.156 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.665 2.264 3.481 1.00 0.00 C ATOM 523 CZ TYR A 38 -5.043 3.168 4.424 1.00 0.00 C ATOM 524 OH TYR A 38 -5.262 2.730 5.693 1.00 0.00 O ATOM 0 H TYR A 38 -6.436 3.836 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.719 6.237 0.724 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.364 3.703 -0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.348 4.989 0.349 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.104 6.001 2.574 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.133 2.030 1.370 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.512 5.178 4.933 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.542 1.221 3.734 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.287 3.496 6.304 1.00 0.00 H new ATOM 534 N GLN A 39 -4.563 5.932 -2.329 1.00 0.00 N ATOM 535 CA GLN A 39 -3.951 6.663 -3.425 1.00 0.00 C ATOM 536 C GLN A 39 -4.866 7.801 -3.881 1.00 0.00 C ATOM 537 O GLN A 39 -4.405 8.917 -4.114 1.00 0.00 O ATOM 538 CB GLN A 39 -3.618 5.727 -4.589 1.00 0.00 C ATOM 539 CG GLN A 39 -2.800 4.526 -4.111 1.00 0.00 C ATOM 540 CD GLN A 39 -1.318 4.702 -4.447 1.00 0.00 C ATOM 541 OE1 GLN A 39 -0.860 4.389 -5.533 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.597 5.220 -3.456 1.00 0.00 N ATOM 0 H GLN A 39 -4.865 4.986 -2.563 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.016 7.096 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.540 5.381 -5.057 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.060 6.272 -5.350 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.920 4.405 -3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.177 3.616 -4.578 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.044 5.460 -2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.403 5.377 -3.581 1.00 0.00 H new ATOM 551 N GLU A 40 -6.146 7.479 -3.994 1.00 0.00 N ATOM 552 CA GLU A 40 -7.130 8.460 -4.417 1.00 0.00 C ATOM 553 C GLU A 40 -7.054 9.705 -3.531 1.00 0.00 C ATOM 554 O GLU A 40 -7.158 10.828 -4.022 1.00 0.00 O ATOM 555 CB GLU A 40 -8.539 7.864 -4.405 1.00 0.00 C ATOM 556 CG GLU A 40 -8.576 6.527 -5.148 1.00 0.00 C ATOM 557 CD GLU A 40 -9.619 6.549 -6.267 1.00 0.00 C ATOM 558 OE1 GLU A 40 -10.776 6.907 -5.957 1.00 0.00 O ATOM 559 OE2 GLU A 40 -9.236 6.208 -7.407 1.00 0.00 O ATOM 0 H GLU A 40 -6.524 6.552 -3.800 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.904 8.753 -5.442 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.868 7.721 -3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.236 8.561 -4.869 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.593 6.313 -5.567 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.806 5.724 -4.448 1.00 0.00 H new ATOM 566 N GLY A 41 -6.873 9.463 -2.241 1.00 0.00 N ATOM 567 CA GLY A 41 -6.781 10.551 -1.282 1.00 0.00 C ATOM 568 C GLY A 41 -5.453 11.297 -1.423 1.00 0.00 C ATOM 569 O GLY A 41 -5.436 12.516 -1.587 1.00 0.00 O ATOM 0 H GLY A 41 -6.788 8.530 -1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.609 11.244 -1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.875 10.157 -0.270 1.00 0.00 H new ATOM 573 N ILE A 42 -4.372 10.534 -1.356 1.00 0.00 N ATOM 574 CA ILE A 42 -3.042 11.107 -1.474 1.00 0.00 C ATOM 575 C ILE A 42 -2.998 12.034 -2.690 1.00 0.00 C ATOM 576 O ILE A 42 -2.575 13.184 -2.583 1.00 0.00 O ATOM 577 CB ILE A 42 -1.984 10.003 -1.504 1.00 0.00 C ATOM 578 CG1 ILE A 42 -1.871 9.315 -0.143 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.637 10.548 -1.985 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.784 7.795 -0.302 1.00 0.00 C ATOM 0 H ILE A 42 -4.390 9.523 -1.221 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.810 11.715 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.300 9.246 -2.222 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.988 9.681 0.381 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.735 9.571 0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.098 9.743 -1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.747 10.954 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.301 11.336 -1.310 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.704 7.330 0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.680 7.430 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.906 7.541 -0.896 1.00 0.00 H new ATOM 592 N ASP A 43 -3.441 11.500 -3.819 1.00 0.00 N ATOM 593 CA ASP A 43 -3.458 12.265 -5.054 1.00 0.00 C ATOM 594 C ASP A 43 -4.271 13.544 -4.845 1.00 0.00 C ATOM 595 O ASP A 43 -3.876 14.616 -5.300 1.00 0.00 O ATOM 596 CB ASP A 43 -4.111 11.470 -6.186 1.00 0.00 C ATOM 597 CG ASP A 43 -3.152 10.999 -7.281 1.00 0.00 C ATOM 598 OD1 ASP A 43 -2.216 10.247 -6.932 1.00 0.00 O ATOM 599 OD2 ASP A 43 -3.376 11.401 -8.443 1.00 0.00 O ATOM 0 H ASP A 43 -3.791 10.546 -3.904 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.427 12.494 -5.323 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.607 10.599 -5.759 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.886 12.086 -6.643 1.00 0.00 H new ATOM 604 N MET A 44 -5.392 13.389 -4.156 1.00 0.00 N ATOM 605 CA MET A 44 -6.264 14.518 -3.882 1.00 0.00 C ATOM 606 C MET A 44 -5.587 15.519 -2.944 1.00 0.00 C ATOM 607 O MET A 44 -5.599 16.722 -3.200 1.00 0.00 O ATOM 608 CB MET A 44 -7.562 14.018 -3.244 1.00 0.00 C ATOM 609 CG MET A 44 -8.569 13.591 -4.314 1.00 0.00 C ATOM 610 SD MET A 44 -10.152 13.253 -3.561 1.00 0.00 S ATOM 611 CE MET A 44 -10.024 11.485 -3.350 1.00 0.00 C ATOM 0 H MET A 44 -5.716 12.498 -3.779 1.00 0.00 H new ATOM 0 HA MET A 44 -6.482 15.021 -4.824 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.347 13.177 -2.585 1.00 0.00 H new ATOM 0 HB3 MET A 44 -7.994 14.805 -2.626 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.673 14.377 -5.062 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.207 12.703 -4.833 1.00 0.00 H new ATOM 0 HE1 MET A 44 -10.963 11.097 -2.954 1.00 0.00 H new ATOM 0 HE2 MET A 44 -9.815 11.018 -4.312 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.216 11.259 -2.654 1.00 0.00 H new ATOM 621 N LEU A 45 -5.012 14.985 -1.876 1.00 0.00 N ATOM 622 CA LEU A 45 -4.331 15.816 -0.898 1.00 0.00 C ATOM 623 C LEU A 45 -3.175 16.552 -1.578 1.00 0.00 C ATOM 624 O LEU A 45 -3.053 17.770 -1.456 1.00 0.00 O ATOM 625 CB LEU A 45 -3.902 14.980 0.310 1.00 0.00 C ATOM 626 CG LEU A 45 -5.034 14.391 1.153 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.650 13.015 1.702 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.450 15.356 2.265 1.00 0.00 C ATOM 0 H LEU A 45 -5.004 13.987 -1.667 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.007 16.576 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.275 14.161 -0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.281 15.601 0.955 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.902 14.250 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.472 12.619 2.298 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.443 12.338 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.761 13.107 2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.256 14.912 2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.597 15.552 2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.794 16.292 1.825 1.00 0.00 H new ATOM 640 N LEU A 46 -2.355 15.782 -2.279 1.00 0.00 N ATOM 641 CA LEU A 46 -1.213 16.346 -2.978 1.00 0.00 C ATOM 642 C LEU A 46 -1.612 17.686 -3.600 1.00 0.00 C ATOM 643 O LEU A 46 -0.980 18.708 -3.339 1.00 0.00 O ATOM 644 CB LEU A 46 -0.654 15.342 -3.988 1.00 0.00 C ATOM 645 CG LEU A 46 0.559 14.531 -3.526 1.00 0.00 C ATOM 646 CD1 LEU A 46 1.155 13.729 -4.684 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.599 15.433 -2.858 1.00 0.00 C ATOM 0 H LEU A 46 -2.459 14.772 -2.378 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.401 16.547 -2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.449 14.647 -4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.381 15.882 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 46 0.225 13.814 -2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 46 2.015 13.162 -4.329 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.404 13.043 -5.076 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.471 14.410 -5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.451 14.832 -2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.934 16.189 -3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.154 15.921 -1.991 1.00 0.00 H new ATOM 659 N GLN A 47 -2.659 17.637 -4.411 1.00 0.00 N ATOM 660 CA GLN A 47 -3.150 18.835 -5.072 1.00 0.00 C ATOM 661 C GLN A 47 -3.570 19.879 -4.035 1.00 0.00 C ATOM 662 O GLN A 47 -3.332 21.071 -4.218 1.00 0.00 O ATOM 663 CB GLN A 47 -4.306 18.504 -6.017 1.00 0.00 C ATOM 664 CG GLN A 47 -3.892 17.444 -7.040 1.00 0.00 C ATOM 665 CD GLN A 47 -4.187 17.914 -8.466 1.00 0.00 C ATOM 666 OE1 GLN A 47 -5.318 17.921 -8.924 1.00 0.00 O ATOM 667 NE2 GLN A 47 -3.109 18.306 -9.140 1.00 0.00 N ATOM 0 H GLN A 47 -3.181 16.787 -4.625 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.342 19.253 -5.672 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.159 18.145 -5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.628 19.408 -6.534 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.828 17.229 -6.937 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.425 16.514 -6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.191 18.275 -8.697 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.201 18.638 -10.100 1.00 0.00 H new ATOM 676 N VAL A 48 -4.188 19.392 -2.969 1.00 0.00 N ATOM 677 CA VAL A 48 -4.644 20.268 -1.903 1.00 0.00 C ATOM 678 C VAL A 48 -3.440 20.983 -1.286 1.00 0.00 C ATOM 679 O VAL A 48 -3.420 22.209 -1.198 1.00 0.00 O ATOM 680 CB VAL A 48 -5.455 19.470 -0.880 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.877 20.354 0.295 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.670 18.812 -1.536 1.00 0.00 C ATOM 0 H VAL A 48 -4.384 18.402 -2.821 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.310 21.035 -2.298 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.816 18.678 -0.490 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.452 19.762 1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.990 20.753 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.490 21.177 -0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.229 18.251 -0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.311 19.581 -1.967 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.337 18.135 -2.322 1.00 0.00 H new ATOM 692 N LEU A 49 -2.466 20.184 -0.874 1.00 0.00 N ATOM 693 CA LEU A 49 -1.261 20.725 -0.268 1.00 0.00 C ATOM 694 C LEU A 49 -0.644 21.762 -1.208 1.00 0.00 C ATOM 695 O LEU A 49 -0.368 22.889 -0.800 1.00 0.00 O ATOM 696 CB LEU A 49 -0.303 19.597 0.118 1.00 0.00 C ATOM 697 CG LEU A 49 0.601 19.866 1.323 1.00 0.00 C ATOM 698 CD1 LEU A 49 1.777 18.889 1.356 1.00 0.00 C ATOM 699 CD2 LEU A 49 1.066 21.324 1.344 1.00 0.00 C ATOM 0 H LEU A 49 -2.487 19.167 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.500 21.240 0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.891 18.702 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.328 19.374 -0.742 1.00 0.00 H new ATOM 0 HG LEU A 49 0.020 19.700 2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.403 19.103 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.400 17.868 1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.367 18.999 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.707 21.489 2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.624 21.541 0.433 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.199 21.982 1.404 1.00 0.00 H new ATOM 835 N ARG A 58 0.024 22.450 5.693 1.00 0.00 N ATOM 836 CA ARG A 58 1.059 21.810 4.899 1.00 0.00 C ATOM 837 C ARG A 58 1.796 20.761 5.735 1.00 0.00 C ATOM 838 O ARG A 58 2.064 19.659 5.259 1.00 0.00 O ATOM 839 CB ARG A 58 2.067 22.836 4.377 1.00 0.00 C ATOM 840 CG ARG A 58 1.406 23.800 3.391 1.00 0.00 C ATOM 841 CD ARG A 58 1.826 25.245 3.672 1.00 0.00 C ATOM 842 NE ARG A 58 2.438 25.838 2.462 1.00 0.00 N ATOM 843 CZ ARG A 58 3.649 25.507 1.993 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.385 24.586 2.630 1.00 0.00 N ATOM 845 NH2 ARG A 58 4.124 26.098 0.888 1.00 0.00 N ATOM 0 HA ARG A 58 0.575 21.329 4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.487 23.396 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.895 22.322 3.889 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.681 23.529 2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.322 23.712 3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.959 25.832 3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.535 25.272 4.499 1.00 0.00 H new ATOM 0 HE ARG A 58 1.905 26.543 1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.023 24.137 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.307 24.334 2.273 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.564 26.800 0.404 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.046 25.846 0.531 1.00 0.00 H new ATOM 859 N CYS A 59 2.103 21.141 6.967 1.00 0.00 N ATOM 860 CA CYS A 59 2.804 20.247 7.873 1.00 0.00 C ATOM 861 C CYS A 59 1.940 19.002 8.083 1.00 0.00 C ATOM 862 O CYS A 59 2.386 17.884 7.830 1.00 0.00 O ATOM 863 CB CYS A 59 3.143 20.936 9.197 1.00 0.00 C ATOM 864 SG CYS A 59 4.910 20.682 9.599 1.00 0.00 S ATOM 0 H CYS A 59 1.879 22.056 7.359 1.00 0.00 H new ATOM 0 HA CYS A 59 3.759 19.956 7.435 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.927 22.002 9.128 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.518 20.535 9.995 1.00 0.00 H new ATOM 0 HG CYS A 59 5.188 21.272 10.723 1.00 0.00 H new ATOM 870 N VAL A 60 0.720 19.237 8.542 1.00 0.00 N ATOM 871 CA VAL A 60 -0.209 18.148 8.789 1.00 0.00 C ATOM 872 C VAL A 60 -0.434 17.372 7.490 1.00 0.00 C ATOM 873 O VAL A 60 -0.439 16.142 7.491 1.00 0.00 O ATOM 874 CB VAL A 60 -1.506 18.693 9.391 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.497 17.563 9.674 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.223 19.504 10.658 1.00 0.00 C ATOM 0 H VAL A 60 0.353 20.166 8.749 1.00 0.00 H new ATOM 0 HA VAL A 60 0.205 17.451 9.518 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.960 19.361 8.659 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.410 17.978 10.101 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.734 17.046 8.744 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -2.054 16.859 10.378 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.161 19.880 11.066 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.735 18.867 11.396 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.571 20.343 10.415 1.00 0.00 H new ATOM 886 N LEU A 61 -0.615 18.122 6.413 1.00 0.00 N ATOM 887 CA LEU A 61 -0.840 17.520 5.110 1.00 0.00 C ATOM 888 C LEU A 61 0.320 16.577 4.782 1.00 0.00 C ATOM 889 O LEU A 61 0.126 15.368 4.659 1.00 0.00 O ATOM 890 CB LEU A 61 -1.072 18.601 4.052 1.00 0.00 C ATOM 891 CG LEU A 61 -2.458 19.248 4.048 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.452 20.550 3.244 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.519 18.268 3.545 1.00 0.00 C ATOM 0 H LEU A 61 -0.610 19.142 6.416 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.748 16.918 5.121 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.327 19.385 4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.894 18.164 3.069 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.719 19.505 5.075 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.449 20.990 3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.742 21.248 3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.161 20.341 2.215 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.495 18.753 3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.275 17.958 2.529 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.544 17.393 4.195 1.00 0.00 H new ATOM 905 N ARG A 62 1.500 17.165 4.649 1.00 0.00 N ATOM 906 CA ARG A 62 2.690 16.393 4.338 1.00 0.00 C ATOM 907 C ARG A 62 2.773 15.159 5.239 1.00 0.00 C ATOM 908 O ARG A 62 3.289 14.121 4.829 1.00 0.00 O ATOM 909 CB ARG A 62 3.955 17.234 4.519 1.00 0.00 C ATOM 910 CG ARG A 62 4.155 18.185 3.337 1.00 0.00 C ATOM 911 CD ARG A 62 5.548 18.817 3.372 1.00 0.00 C ATOM 912 NE ARG A 62 6.409 18.202 2.337 1.00 0.00 N ATOM 913 CZ ARG A 62 6.392 18.548 1.043 1.00 0.00 C ATOM 914 NH1 ARG A 62 5.559 19.506 0.616 1.00 0.00 N ATOM 915 NH2 ARG A 62 7.209 17.935 0.175 1.00 0.00 N ATOM 0 H ARG A 62 1.657 18.168 4.751 1.00 0.00 H new ATOM 0 HA ARG A 62 2.620 16.082 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.886 17.807 5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.821 16.579 4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 62 4.022 17.641 2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 62 3.396 18.967 3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.473 19.891 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.994 18.679 4.357 1.00 0.00 H new ATOM 0 HE ARG A 62 7.056 17.469 2.627 1.00 0.00 H new ATOM 0 HH11 ARG A 62 4.937 19.973 1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.547 19.769 -0.369 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.843 17.205 0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 62 7.196 18.198 -0.810 1.00 0.00 H new ATOM 929 N THR A 63 2.257 15.314 6.449 1.00 0.00 N ATOM 930 CA THR A 63 2.267 14.225 7.412 1.00 0.00 C ATOM 931 C THR A 63 1.174 13.208 7.076 1.00 0.00 C ATOM 932 O THR A 63 1.337 12.014 7.322 1.00 0.00 O ATOM 933 CB THR A 63 2.126 14.829 8.810 1.00 0.00 C ATOM 934 OG1 THR A 63 3.471 15.009 9.247 1.00 0.00 O ATOM 935 CG2 THR A 63 1.537 13.841 9.818 1.00 0.00 C ATOM 0 H THR A 63 1.829 16.177 6.785 1.00 0.00 H new ATOM 0 HA THR A 63 3.205 13.672 7.375 1.00 0.00 H new ATOM 0 HB THR A 63 1.495 15.716 8.760 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.473 15.399 10.146 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.458 14.320 10.794 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.547 13.529 9.486 1.00 0.00 H new ATOM 0 HG23 THR A 63 2.186 12.968 9.894 1.00 0.00 H new ATOM 943 N LYS A 64 0.085 13.719 6.521 1.00 0.00 N ATOM 944 CA LYS A 64 -1.034 12.870 6.150 1.00 0.00 C ATOM 945 C LYS A 64 -0.707 12.144 4.843 1.00 0.00 C ATOM 946 O LYS A 64 -0.702 10.915 4.796 1.00 0.00 O ATOM 947 CB LYS A 64 -2.329 13.684 6.094 1.00 0.00 C ATOM 948 CG LYS A 64 -3.242 13.343 7.273 1.00 0.00 C ATOM 949 CD LYS A 64 -4.658 13.874 7.041 1.00 0.00 C ATOM 950 CE LYS A 64 -4.799 15.306 7.563 1.00 0.00 C ATOM 951 NZ LYS A 64 -6.225 15.692 7.640 1.00 0.00 N ATOM 0 H LYS A 64 -0.046 14.710 6.319 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.198 12.104 6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.095 14.748 6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.849 13.483 5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.273 12.262 7.413 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.835 13.771 8.189 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.891 13.847 5.976 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.379 13.228 7.542 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.341 15.387 8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.265 15.993 6.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.302 16.666 7.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.652 15.634 6.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.725 15.047 8.285 1.00 0.00 H new ATOM 965 N ILE A 65 -0.442 12.936 3.814 1.00 0.00 N ATOM 966 CA ILE A 65 -0.115 12.384 2.511 1.00 0.00 C ATOM 967 C ILE A 65 0.899 11.251 2.681 1.00 0.00 C ATOM 968 O ILE A 65 0.599 10.095 2.388 1.00 0.00 O ATOM 969 CB ILE A 65 0.352 13.490 1.563 1.00 0.00 C ATOM 970 CG1 ILE A 65 -0.839 14.257 0.985 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.258 12.927 0.466 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.522 15.748 0.855 1.00 0.00 C ATOM 0 H ILE A 65 -0.447 13.955 3.857 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.002 11.951 2.047 1.00 0.00 H new ATOM 0 HB ILE A 65 0.946 14.202 2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.098 13.850 0.007 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.709 14.122 1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.575 13.735 -0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.134 12.464 0.920 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.711 12.181 -0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.386 16.269 0.442 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.287 16.157 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.333 15.882 0.193 1.00 0.00 H new ATOM 984 N SER A 66 2.080 11.623 3.154 1.00 0.00 N ATOM 985 CA SER A 66 3.140 10.653 3.367 1.00 0.00 C ATOM 986 C SER A 66 2.622 9.489 4.214 1.00 0.00 C ATOM 987 O SER A 66 2.830 8.326 3.871 1.00 0.00 O ATOM 988 CB SER A 66 4.352 11.300 4.039 1.00 0.00 C ATOM 989 OG SER A 66 5.312 10.332 4.454 1.00 0.00 O ATOM 0 H SER A 66 2.326 12.583 3.396 1.00 0.00 H new ATOM 0 HA SER A 66 3.457 10.274 2.395 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.819 12.001 3.347 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.022 11.877 4.903 1.00 0.00 H new ATOM 0 HG SER A 66 6.071 10.785 4.877 1.00 0.00 H new ATOM 995 N GLY A 67 1.956 9.842 5.304 1.00 0.00 N ATOM 996 CA GLY A 67 1.407 8.841 6.203 1.00 0.00 C ATOM 997 C GLY A 67 0.479 7.882 5.454 1.00 0.00 C ATOM 998 O GLY A 67 0.310 6.733 5.859 1.00 0.00 O ATOM 0 H GLY A 67 1.784 10.807 5.585 1.00 0.00 H new ATOM 0 HA2 GLY A 67 2.218 8.280 6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.858 9.331 7.007 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.098 8.390 4.374 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.004 7.593 3.565 1.00 0.00 C ATOM 1004 C TYR A 68 -0.279 6.994 2.358 1.00 0.00 C ATOM 1005 O TYR A 68 -0.836 6.161 1.645 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.085 8.555 3.069 1.00 0.00 C ATOM 1007 CG TYR A 68 -2.996 9.091 4.176 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.642 8.214 5.022 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.171 10.452 4.327 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.500 8.718 6.063 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.028 10.956 5.369 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.650 10.064 6.185 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.460 10.540 7.169 1.00 0.00 O ATOM 0 H TYR A 68 0.045 9.343 4.041 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.414 6.769 4.148 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.606 9.396 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.696 8.046 2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.504 7.149 4.904 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.665 11.139 3.664 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.013 8.042 6.732 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.173 12.018 5.499 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.454 9.919 7.927 1.00 0.00 H new ATOM 1023 N MET A 69 0.953 7.442 2.166 1.00 0.00 N ATOM 1024 CA MET A 69 1.760 6.961 1.058 1.00 0.00 C ATOM 1025 C MET A 69 2.491 5.670 1.431 1.00 0.00 C ATOM 1026 O MET A 69 2.488 4.707 0.666 1.00 0.00 O ATOM 1027 CB MET A 69 2.782 8.032 0.668 1.00 0.00 C ATOM 1028 CG MET A 69 2.122 9.152 -0.138 1.00 0.00 C ATOM 1029 SD MET A 69 3.279 9.813 -1.325 1.00 0.00 S ATOM 1030 CE MET A 69 3.024 8.673 -2.674 1.00 0.00 C ATOM 0 H MET A 69 1.412 8.133 2.759 1.00 0.00 H new ATOM 0 HA MET A 69 1.100 6.752 0.216 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.240 8.447 1.566 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.582 7.580 0.082 1.00 0.00 H new ATOM 0 HG2 MET A 69 1.240 8.770 -0.652 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.784 9.943 0.532 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.674 8.943 -3.506 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.258 7.661 -2.344 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.984 8.718 -2.997 1.00 0.00 H new ATOM 1040 N ASP A 70 3.099 5.691 2.608 1.00 0.00 N ATOM 1041 CA ASP A 70 3.832 4.534 3.092 1.00 0.00 C ATOM 1042 C ASP A 70 2.901 3.320 3.118 1.00 0.00 C ATOM 1043 O ASP A 70 3.250 2.255 2.611 1.00 0.00 O ATOM 1044 CB ASP A 70 4.349 4.764 4.514 1.00 0.00 C ATOM 1045 CG ASP A 70 5.356 3.726 5.012 1.00 0.00 C ATOM 1046 OD1 ASP A 70 6.527 3.820 4.583 1.00 0.00 O ATOM 1047 OD2 ASP A 70 4.934 2.862 5.810 1.00 0.00 O ATOM 0 H ASP A 70 3.099 6.491 3.241 1.00 0.00 H new ATOM 0 HA ASP A 70 4.677 4.367 2.424 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.813 5.749 4.561 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.499 4.779 5.196 1.00 0.00 H new ATOM 1052 N ARG A 71 1.735 3.521 3.714 1.00 0.00 N ATOM 1053 CA ARG A 71 0.751 2.457 3.813 1.00 0.00 C ATOM 1054 C ARG A 71 0.411 1.918 2.422 1.00 0.00 C ATOM 1055 O ARG A 71 0.457 0.710 2.192 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.529 2.951 4.488 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.394 1.777 4.950 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.617 0.863 5.900 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.549 -0.043 6.607 1.00 0.00 N ATOM 1060 CZ ARG A 71 -1.192 -0.851 7.614 1.00 0.00 C ATOM 1061 NH1 ARG A 71 0.079 -0.872 8.038 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -2.106 -1.639 8.197 1.00 0.00 N ATOM 0 H ARG A 71 1.450 4.406 4.134 1.00 0.00 H new ATOM 0 HA ARG A 71 1.183 1.661 4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.275 3.578 5.342 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.094 3.572 3.793 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.286 2.153 5.450 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -1.731 1.206 4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.115 0.280 5.340 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.062 1.462 6.622 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.524 -0.053 6.309 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.775 -0.273 7.594 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.351 -1.487 8.805 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.073 -1.623 7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.834 -2.254 8.964 1.00 0.00 H new ATOM 1076 N ALA A 72 0.078 2.839 1.531 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.270 2.472 0.169 1.00 0.00 C ATOM 1078 C ALA A 72 0.845 1.608 -0.422 1.00 0.00 C ATOM 1079 O ALA A 72 0.583 0.536 -0.967 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.525 3.737 -0.652 1.00 0.00 C ATOM 0 H ALA A 72 0.042 3.840 1.725 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.187 1.883 0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.786 3.461 -1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.345 4.300 -0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.375 4.352 -0.661 1.00 0.00 H new ATOM 1086 N GLU A 73 2.066 2.106 -0.295 1.00 0.00 N ATOM 1087 CA GLU A 73 3.223 1.393 -0.810 1.00 0.00 C ATOM 1088 C GLU A 73 3.264 -0.029 -0.247 1.00 0.00 C ATOM 1089 O GLU A 73 3.100 -0.999 -0.986 1.00 0.00 O ATOM 1090 CB GLU A 73 4.517 2.146 -0.494 1.00 0.00 C ATOM 1091 CG GLU A 73 4.946 3.018 -1.675 1.00 0.00 C ATOM 1092 CD GLU A 73 6.364 3.557 -1.473 1.00 0.00 C ATOM 1093 OE1 GLU A 73 7.165 2.827 -0.850 1.00 0.00 O ATOM 1094 OE2 GLU A 73 6.614 4.687 -1.944 1.00 0.00 O ATOM 0 H GLU A 73 2.280 2.995 0.157 1.00 0.00 H new ATOM 0 HA GLU A 73 3.134 1.331 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.373 2.769 0.389 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.308 1.434 -0.257 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.902 2.436 -2.596 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.250 3.849 -1.789 1.00 0.00 H new ATOM 1101 N ASN A 74 3.484 -0.108 1.058 1.00 0.00 N ATOM 1102 CA ASN A 74 3.549 -1.395 1.729 1.00 0.00 C ATOM 1103 C ASN A 74 2.493 -2.330 1.134 1.00 0.00 C ATOM 1104 O ASN A 74 2.736 -3.525 0.976 1.00 0.00 O ATOM 1105 CB ASN A 74 3.263 -1.251 3.225 1.00 0.00 C ATOM 1106 CG ASN A 74 4.536 -1.455 4.048 1.00 0.00 C ATOM 1107 OD1 ASN A 74 5.399 -2.251 3.718 1.00 0.00 O ATOM 1108 ND2 ASN A 74 4.604 -0.693 5.137 1.00 0.00 N ATOM 0 H ASN A 74 3.619 0.698 1.668 1.00 0.00 H new ATOM 0 HA ASN A 74 4.553 -1.797 1.590 1.00 0.00 H new ATOM 0 HB2 ASN A 74 2.850 -0.263 3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.510 -1.979 3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 74 5.414 -0.755 5.753 1.00 0.00 H new ATOM 0 HD22 ASN A 74 3.846 -0.047 5.355 1.00 0.00 H new ATOM 1115 N ILE A 75 1.344 -1.749 0.820 1.00 0.00 N ATOM 1116 CA ILE A 75 0.251 -2.515 0.246 1.00 0.00 C ATOM 1117 C ILE A 75 0.603 -2.898 -1.193 1.00 0.00 C ATOM 1118 O ILE A 75 0.714 -4.080 -1.515 1.00 0.00 O ATOM 1119 CB ILE A 75 -1.066 -1.746 0.373 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.596 -1.800 1.807 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -2.096 -2.253 -0.638 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.735 -0.799 2.009 1.00 0.00 C ATOM 0 H ILE A 75 1.147 -0.757 0.952 1.00 0.00 H new ATOM 0 HA ILE A 75 0.106 -3.444 0.797 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.874 -0.699 0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.948 -2.807 2.031 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.788 -1.583 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -3.023 -1.690 -0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.710 -2.120 -1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.290 -3.311 -0.460 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -3.093 -0.858 3.037 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.373 0.209 1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.551 -1.034 1.326 1.00 0.00 H new ATOM 1134 N LYS A 76 0.769 -1.876 -2.020 1.00 0.00 N ATOM 1135 CA LYS A 76 1.106 -2.091 -3.417 1.00 0.00 C ATOM 1136 C LYS A 76 2.240 -3.114 -3.512 1.00 0.00 C ATOM 1137 O LYS A 76 2.151 -4.076 -4.273 1.00 0.00 O ATOM 1138 CB LYS A 76 1.420 -0.760 -4.104 1.00 0.00 C ATOM 1139 CG LYS A 76 0.198 -0.231 -4.858 1.00 0.00 C ATOM 1140 CD LYS A 76 0.529 0.017 -6.331 1.00 0.00 C ATOM 1141 CE LYS A 76 1.259 1.349 -6.512 1.00 0.00 C ATOM 1142 NZ LYS A 76 0.741 2.068 -7.698 1.00 0.00 N ATOM 0 H LYS A 76 0.676 -0.897 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 76 0.254 -2.507 -3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.738 -0.029 -3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.251 -0.891 -4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.620 -0.947 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.145 0.695 -4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.149 -0.796 -6.710 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.389 0.019 -6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 76 1.131 1.965 -5.622 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.328 1.172 -6.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.248 2.970 -7.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.886 1.486 -8.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -0.275 2.254 -7.575 1.00 0.00 H new ATOM 1156 N LYS A 77 3.280 -2.871 -2.728 1.00 0.00 N ATOM 1157 CA LYS A 77 4.430 -3.759 -2.715 1.00 0.00 C ATOM 1158 C LYS A 77 3.969 -5.178 -2.375 1.00 0.00 C ATOM 1159 O LYS A 77 4.573 -6.154 -2.818 1.00 0.00 O ATOM 1160 CB LYS A 77 5.511 -3.222 -1.774 1.00 0.00 C ATOM 1161 CG LYS A 77 6.438 -2.248 -2.504 1.00 0.00 C ATOM 1162 CD LYS A 77 5.753 -0.898 -2.722 1.00 0.00 C ATOM 1163 CE LYS A 77 4.993 -0.876 -4.050 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.704 -0.036 -5.040 1.00 0.00 N ATOM 0 H LYS A 77 3.350 -2.072 -2.097 1.00 0.00 H new ATOM 0 HA LYS A 77 4.891 -3.800 -3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.044 -2.720 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.093 -4.051 -1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.351 -2.107 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.731 -2.670 -3.465 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.064 -0.699 -1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.498 -0.102 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.889 -1.891 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.986 -0.490 -3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 5.175 -0.032 -5.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.781 0.936 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 6.656 -0.421 -5.202 1.00 0.00 H new ATOM 1178 N TYR A 78 2.904 -5.248 -1.591 1.00 0.00 N ATOM 1179 CA TYR A 78 2.355 -6.531 -1.186 1.00 0.00 C ATOM 1180 C TYR A 78 1.333 -7.037 -2.207 1.00 0.00 C ATOM 1181 O TYR A 78 1.078 -8.237 -2.293 1.00 0.00 O ATOM 1182 CB TYR A 78 1.647 -6.286 0.147 1.00 0.00 C ATOM 1183 CG TYR A 78 0.378 -7.119 0.341 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.469 -8.417 0.803 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.856 -6.573 0.055 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.725 -9.201 0.985 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -2.050 -7.357 0.238 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.925 -8.633 0.694 1.00 0.00 C ATOM 1189 OH TYR A 78 -3.053 -9.373 0.866 1.00 0.00 O ATOM 0 H TYR A 78 2.406 -4.437 -1.225 1.00 0.00 H new ATOM 0 HA TYR A 78 3.145 -7.278 -1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.340 -6.504 0.960 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.390 -5.229 0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.435 -8.844 1.028 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.927 -5.558 -0.306 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.668 -10.218 1.345 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -3.022 -6.942 0.018 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.836 -8.838 0.620 1.00 0.00 H new ATOM 1199 N LEU A 79 0.776 -6.096 -2.955 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.212 -6.431 -3.966 1.00 0.00 C ATOM 1201 C LEU A 79 0.503 -6.846 -5.253 1.00 0.00 C ATOM 1202 O LEU A 79 0.160 -7.861 -5.858 1.00 0.00 O ATOM 1203 CB LEU A 79 -1.198 -5.276 -4.155 1.00 0.00 C ATOM 1204 CG LEU A 79 -2.000 -4.869 -2.918 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.802 -3.592 -3.179 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.890 -6.017 -2.439 1.00 0.00 C ATOM 0 H LEU A 79 0.990 -5.102 -2.881 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.812 -7.283 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.644 -4.406 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.899 -5.548 -4.944 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.298 -4.649 -2.114 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.363 -3.325 -2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.121 -2.781 -3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.494 -3.759 -4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.449 -5.701 -1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.586 -6.293 -3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.270 -6.877 -2.186 1.00 0.00 H new