USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 9 THR OG1 : rot -23:sc= 0.159 USER MOD Single : A 11 ASN : amide:sc= -0.937 K(o=-0.94,f=-5.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.586) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -135:sc= 0.194 USER MOD Single : A 32 LYS NZ :NH3+ 163:sc=-0.00672 (180deg=-0.116) USER MOD Single : A 34 GLN : amide:sc=-0.00536 K(o=-0.0054,f=-0.73) USER MOD Single : A 40 ASN : amide:sc= -1.09 K(o=-1.1,f=-11!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0152 USER MOD Single : A 43 SER OG : rot -140:sc= -0.196 USER MOD Single : A 46 GLN : amide:sc= -0.0946 X(o=-0.095,f=-0.095) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 3.525 4.937 -4.552 1.00 0.00 N ATOM 91 CA THR A 9 4.262 3.684 -4.439 1.00 0.00 C ATOM 92 C THR A 9 3.935 2.971 -3.131 1.00 0.00 C ATOM 93 O THR A 9 4.153 3.511 -2.047 1.00 0.00 O ATOM 94 CB THR A 9 5.782 3.917 -4.517 1.00 0.00 C ATOM 95 OG1 THR A 9 6.166 4.957 -3.610 1.00 0.00 O ATOM 96 CG2 THR A 9 6.200 4.291 -5.931 1.00 0.00 C ATOM 0 HA THR A 9 3.955 3.059 -5.278 1.00 0.00 H new ATOM 0 HB THR A 9 6.284 2.990 -4.239 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.392 5.527 -3.419 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.278 4.451 -5.962 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.933 3.485 -6.615 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.689 5.206 -6.232 1.00 0.00 H new ATOM 104 N CYS A 10 3.412 1.755 -3.242 1.00 0.00 N ATOM 105 CA CYS A 10 3.054 0.966 -2.069 1.00 0.00 C ATOM 106 C CYS A 10 4.126 -0.078 -1.768 1.00 0.00 C ATOM 107 O CYS A 10 4.853 -0.511 -2.662 1.00 0.00 O ATOM 108 CB CYS A 10 1.704 0.280 -2.281 1.00 0.00 C ATOM 109 SG CYS A 10 0.270 1.288 -1.785 1.00 0.00 S ATOM 0 H CYS A 10 3.226 1.294 -4.133 1.00 0.00 H new ATOM 0 HA CYS A 10 2.980 1.642 -1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.603 0.018 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.691 -0.653 -1.718 1.00 0.00 H new ATOM 114 N ASN A 11 4.216 -0.478 -0.504 1.00 0.00 N ATOM 115 CA ASN A 11 5.199 -1.471 -0.085 1.00 0.00 C ATOM 116 C ASN A 11 4.553 -2.541 0.788 1.00 0.00 C ATOM 117 O ASN A 11 3.489 -2.325 1.369 1.00 0.00 O ATOM 118 CB ASN A 11 6.343 -0.797 0.676 1.00 0.00 C ATOM 119 CG ASN A 11 6.806 0.485 0.010 1.00 0.00 C ATOM 120 OD1 ASN A 11 6.054 1.453 -0.088 1.00 0.00 O ATOM 121 ND2 ASN A 11 8.051 0.494 -0.452 1.00 0.00 N ATOM 0 H ASN A 11 3.621 -0.130 0.248 1.00 0.00 H new ATOM 0 HA ASN A 11 5.599 -1.950 -0.979 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.019 -0.578 1.693 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.183 -1.488 0.751 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.419 1.328 -0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.639 -0.333 -0.348 1.00 0.00 H new ATOM 128 N LYS A 12 5.203 -3.697 0.877 1.00 0.00 N ATOM 129 CA LYS A 12 4.694 -4.801 1.681 1.00 0.00 C ATOM 130 C LYS A 12 4.233 -4.312 3.049 1.00 0.00 C ATOM 131 O LYS A 12 3.092 -4.544 3.452 1.00 0.00 O ATOM 132 CB LYS A 12 5.770 -5.877 1.847 1.00 0.00 C ATOM 133 CG LYS A 12 5.748 -6.935 0.759 1.00 0.00 C ATOM 134 CD LYS A 12 6.344 -6.414 -0.539 1.00 0.00 C ATOM 135 CE LYS A 12 7.863 -6.488 -0.523 1.00 0.00 C ATOM 136 NZ LYS A 12 8.452 -6.055 -1.820 1.00 0.00 N ATOM 0 H LYS A 12 6.084 -3.893 0.402 1.00 0.00 H new ATOM 0 HA LYS A 12 3.837 -5.230 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.750 -5.400 1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.641 -6.361 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.306 -7.811 1.091 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.722 -7.258 0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.959 -6.995 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.030 -5.382 -0.696 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.249 -5.859 0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.175 -7.510 -0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.489 -6.120 -1.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.104 -6.671 -2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.176 -5.072 -2.016 1.00 0.00 H new ATOM 150 N PHE A 13 5.125 -3.632 3.761 1.00 0.00 N ATOM 151 CA PHE A 13 4.810 -3.108 5.085 1.00 0.00 C ATOM 152 C PHE A 13 3.586 -2.198 5.032 1.00 0.00 C ATOM 153 O PHE A 13 2.697 -2.286 5.879 1.00 0.00 O ATOM 154 CB PHE A 13 6.006 -2.341 5.652 1.00 0.00 C ATOM 155 CG PHE A 13 7.205 -3.206 5.912 1.00 0.00 C ATOM 156 CD1 PHE A 13 7.121 -4.290 6.770 1.00 0.00 C ATOM 157 CD2 PHE A 13 8.417 -2.936 5.296 1.00 0.00 C ATOM 158 CE1 PHE A 13 8.223 -5.087 7.011 1.00 0.00 C ATOM 159 CE2 PHE A 13 9.523 -3.731 5.533 1.00 0.00 C ATOM 160 CZ PHE A 13 9.426 -4.809 6.391 1.00 0.00 C ATOM 0 H PHE A 13 6.073 -3.431 3.443 1.00 0.00 H new ATOM 0 HA PHE A 13 4.586 -3.951 5.738 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.283 -1.550 4.955 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.709 -1.857 6.582 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.183 -4.515 7.256 1.00 0.00 H new ATOM 0 HD2 PHE A 13 8.498 -2.095 4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.144 -5.928 7.684 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.462 -3.509 5.048 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.288 -5.433 6.577 1.00 0.00 H new ATOM 170 N ARG A 14 3.548 -1.324 4.032 1.00 0.00 N ATOM 171 CA ARG A 14 2.434 -0.397 3.868 1.00 0.00 C ATOM 172 C ARG A 14 1.104 -1.143 3.846 1.00 0.00 C ATOM 173 O ARG A 14 0.194 -0.835 4.615 1.00 0.00 O ATOM 174 CB ARG A 14 2.601 0.411 2.580 1.00 0.00 C ATOM 175 CG ARG A 14 3.948 1.105 2.466 1.00 0.00 C ATOM 176 CD ARG A 14 3.918 2.489 3.094 1.00 0.00 C ATOM 177 NE ARG A 14 4.004 2.430 4.551 1.00 0.00 N ATOM 178 CZ ARG A 14 4.336 3.469 5.309 1.00 0.00 C ATOM 179 NH1 ARG A 14 4.612 4.641 4.752 1.00 0.00 N ATOM 180 NH2 ARG A 14 4.392 3.338 6.629 1.00 0.00 N ATOM 0 H ARG A 14 4.276 -1.238 3.323 1.00 0.00 H new ATOM 0 HA ARG A 14 2.433 0.285 4.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.471 -0.253 1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.811 1.160 2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.712 0.500 2.954 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.228 1.187 1.416 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.746 3.082 2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.999 2.998 2.805 1.00 0.00 H new ATOM 0 HE ARG A 14 3.798 1.543 5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.570 4.747 3.738 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.867 5.437 5.337 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.180 2.439 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.647 4.136 7.210 1.00 0.00 H new ATOM 194 N CYS A 15 0.998 -2.127 2.959 1.00 0.00 N ATOM 195 CA CYS A 15 -0.220 -2.917 2.835 1.00 0.00 C ATOM 196 C CYS A 15 -0.887 -3.106 4.193 1.00 0.00 C ATOM 197 O CYS A 15 -0.230 -3.443 5.178 1.00 0.00 O ATOM 198 CB CYS A 15 0.092 -4.281 2.213 1.00 0.00 C ATOM 199 SG CYS A 15 1.113 -4.194 0.707 1.00 0.00 S ATOM 0 H CYS A 15 1.742 -2.396 2.315 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.908 -2.377 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.605 -4.897 2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.846 -4.783 1.975 1.00 0.00 H new ATOM 204 N GLY A 16 -2.198 -2.886 4.240 1.00 0.00 N ATOM 205 CA GLY A 16 -2.933 -3.038 5.481 1.00 0.00 C ATOM 206 C GLY A 16 -2.560 -1.985 6.507 1.00 0.00 C ATOM 207 O GLY A 16 -2.178 -2.311 7.630 1.00 0.00 O ATOM 0 H GLY A 16 -2.764 -2.605 3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.002 -2.979 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.741 -4.028 5.895 1.00 0.00 H new ATOM 211 N GLU A 17 -2.671 -0.718 6.119 1.00 0.00 N ATOM 212 CA GLU A 17 -2.340 0.386 7.013 1.00 0.00 C ATOM 213 C GLU A 17 -3.483 1.396 7.077 1.00 0.00 C ATOM 214 O GLU A 17 -4.348 1.428 6.201 1.00 0.00 O ATOM 215 CB GLU A 17 -1.058 1.079 6.550 1.00 0.00 C ATOM 216 CG GLU A 17 -1.192 1.775 5.207 1.00 0.00 C ATOM 217 CD GLU A 17 -0.286 2.984 5.082 1.00 0.00 C ATOM 218 OE1 GLU A 17 -0.100 3.691 6.094 1.00 0.00 O ATOM 219 OE2 GLU A 17 0.236 3.224 3.973 1.00 0.00 O ATOM 0 H GLU A 17 -2.987 -0.431 5.193 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.183 -0.023 8.011 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.760 1.811 7.301 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.258 0.341 6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.959 1.068 4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.227 2.085 5.065 1.00 0.00 H new ATOM 226 N LYS A 18 -3.479 2.219 8.119 1.00 0.00 N ATOM 227 CA LYS A 18 -4.514 3.231 8.298 1.00 0.00 C ATOM 228 C LYS A 18 -3.901 4.570 8.696 1.00 0.00 C ATOM 229 O LYS A 18 -4.409 5.259 9.581 1.00 0.00 O ATOM 230 CB LYS A 18 -5.517 2.782 9.364 1.00 0.00 C ATOM 231 CG LYS A 18 -6.269 1.515 8.994 1.00 0.00 C ATOM 232 CD LYS A 18 -7.189 1.066 10.117 1.00 0.00 C ATOM 233 CE LYS A 18 -8.568 1.697 9.994 1.00 0.00 C ATOM 234 NZ LYS A 18 -8.652 2.994 10.722 1.00 0.00 N ATOM 0 H LYS A 18 -2.771 2.206 8.853 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.034 3.356 7.348 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.988 2.620 10.303 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.235 3.584 9.536 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.854 1.688 8.090 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.557 0.722 8.766 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.282 -0.020 10.101 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.750 1.334 11.078 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.802 1.856 8.941 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.318 1.011 10.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.484 2.989 11.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.793 3.128 11.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.738 3.772 10.037 1.00 0.00 H new ATOM 248 N ARG A 19 -2.806 4.935 8.035 1.00 0.00 N ATOM 249 CA ARG A 19 -2.125 6.192 8.319 1.00 0.00 C ATOM 250 C ARG A 19 -1.833 6.955 7.031 1.00 0.00 C ATOM 251 O ARG A 19 -0.703 7.384 6.793 1.00 0.00 O ATOM 252 CB ARG A 19 -0.822 5.930 9.077 1.00 0.00 C ATOM 253 CG ARG A 19 -0.170 7.191 9.620 1.00 0.00 C ATOM 254 CD ARG A 19 1.064 6.868 10.447 1.00 0.00 C ATOM 255 NE ARG A 19 0.730 6.141 11.667 1.00 0.00 N ATOM 256 CZ ARG A 19 0.608 4.819 11.726 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.792 4.085 10.637 1.00 0.00 N ATOM 258 NH2 ARG A 19 0.301 4.230 12.875 1.00 0.00 N ATOM 0 H ARG A 19 -2.372 4.377 7.299 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.782 6.801 8.940 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.023 5.250 9.905 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.120 5.425 8.413 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.106 7.844 8.792 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.887 7.738 10.232 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.756 6.274 9.849 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.579 7.793 10.706 1.00 0.00 H new ATOM 0 HE ARG A 19 0.582 6.677 12.522 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.028 4.535 9.752 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.698 3.070 10.684 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.158 4.792 13.714 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.208 3.215 12.919 1.00 0.00 H new ATOM 272 N LEU A 20 -2.858 7.120 6.201 1.00 0.00 N ATOM 273 CA LEU A 20 -2.712 7.831 4.936 1.00 0.00 C ATOM 274 C LEU A 20 -2.840 9.337 5.140 1.00 0.00 C ATOM 275 O LEU A 20 -3.399 10.043 4.300 1.00 0.00 O ATOM 276 CB LEU A 20 -3.760 7.350 3.933 1.00 0.00 C ATOM 277 CG LEU A 20 -5.185 7.202 4.471 1.00 0.00 C ATOM 278 CD1 LEU A 20 -5.370 5.842 5.126 1.00 0.00 C ATOM 279 CD2 LEU A 20 -5.501 8.317 5.456 1.00 0.00 C ATOM 0 H LEU A 20 -3.799 6.771 6.382 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.718 7.619 4.542 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.780 8.047 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.440 6.386 3.538 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.879 7.276 3.633 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.389 5.755 5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.186 5.057 4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.668 5.738 5.953 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.518 8.196 5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.801 8.274 6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.410 9.281 4.956 1.00 0.00 H new ATOM 291 N THR A 21 -2.316 9.824 6.260 1.00 0.00 N ATOM 292 CA THR A 21 -2.370 11.247 6.574 1.00 0.00 C ATOM 293 C THR A 21 -1.838 12.086 5.419 1.00 0.00 C ATOM 294 O THR A 21 -0.627 12.201 5.229 1.00 0.00 O ATOM 295 CB THR A 21 -1.563 11.573 7.846 1.00 0.00 C ATOM 296 OG1 THR A 21 -1.997 10.742 8.928 1.00 0.00 O ATOM 297 CG2 THR A 21 -1.724 13.037 8.227 1.00 0.00 C ATOM 0 H THR A 21 -1.849 9.254 6.965 1.00 0.00 H new ATOM 0 HA THR A 21 -3.418 11.493 6.745 1.00 0.00 H new ATOM 0 HB THR A 21 -0.510 11.381 7.642 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.478 10.954 9.732 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.146 13.244 9.127 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.365 13.666 7.413 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.776 13.251 8.414 1.00 0.00 H new ATOM 305 N ARG A 22 -2.750 12.671 4.649 1.00 0.00 N ATOM 306 CA ARG A 22 -2.372 13.499 3.511 1.00 0.00 C ATOM 307 C ARG A 22 -1.649 12.672 2.452 1.00 0.00 C ATOM 308 O ARG A 22 -0.809 13.186 1.714 1.00 0.00 O ATOM 309 CB ARG A 22 -1.477 14.655 3.968 1.00 0.00 C ATOM 310 CG ARG A 22 -1.194 15.674 2.878 1.00 0.00 C ATOM 311 CD ARG A 22 -0.951 17.058 3.458 1.00 0.00 C ATOM 312 NE ARG A 22 -2.189 17.820 3.594 1.00 0.00 N ATOM 313 CZ ARG A 22 -2.749 18.497 2.598 1.00 0.00 C ATOM 314 NH1 ARG A 22 -2.182 18.507 1.399 1.00 0.00 N ATOM 315 NH2 ARG A 22 -3.876 19.167 2.799 1.00 0.00 N ATOM 0 H ARG A 22 -3.756 12.586 4.793 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.283 13.905 3.071 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.951 15.159 4.810 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.532 14.250 4.329 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.322 15.361 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.035 15.711 2.186 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.475 16.963 4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.258 17.603 2.817 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.649 17.833 4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.315 17.994 1.241 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.613 19.027 0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.314 19.163 3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.304 19.686 2.033 1.00 0.00 H new ATOM 329 N SER A 23 -1.981 11.387 2.385 1.00 0.00 N ATOM 330 CA SER A 23 -1.361 10.487 1.420 1.00 0.00 C ATOM 331 C SER A 23 -2.168 10.438 0.126 1.00 0.00 C ATOM 332 O SER A 23 -3.386 10.250 0.145 1.00 0.00 O ATOM 333 CB SER A 23 -1.237 9.080 2.010 1.00 0.00 C ATOM 334 OG SER A 23 0.001 8.916 2.680 1.00 0.00 O ATOM 0 H SER A 23 -2.676 10.946 2.987 1.00 0.00 H new ATOM 0 HA SER A 23 -0.365 10.868 1.193 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.057 8.900 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.325 8.340 1.215 1.00 0.00 H new ATOM 0 HG SER A 23 0.055 8.010 3.050 1.00 0.00 H new ATOM 340 N LEU A 24 -1.481 10.609 -0.999 1.00 0.00 N ATOM 341 CA LEU A 24 -2.133 10.585 -2.304 1.00 0.00 C ATOM 342 C LEU A 24 -2.952 9.311 -2.480 1.00 0.00 C ATOM 343 O LEU A 24 -4.144 9.364 -2.787 1.00 0.00 O ATOM 344 CB LEU A 24 -1.090 10.693 -3.418 1.00 0.00 C ATOM 345 CG LEU A 24 -0.357 12.031 -3.524 1.00 0.00 C ATOM 346 CD1 LEU A 24 0.766 11.945 -4.545 1.00 0.00 C ATOM 347 CD2 LEU A 24 -1.329 13.144 -3.890 1.00 0.00 C ATOM 0 H LEU A 24 -0.474 10.766 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.808 11.439 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.350 9.906 -3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.583 10.495 -4.370 1.00 0.00 H new ATOM 0 HG LEU A 24 0.080 12.262 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.276 12.906 -4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.476 11.176 -4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.352 11.691 -5.521 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.790 14.089 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.795 12.919 -4.849 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.099 13.222 -3.122 1.00 0.00 H new ATOM 359 N CYS A 25 -2.306 8.167 -2.283 1.00 0.00 N ATOM 360 CA CYS A 25 -2.974 6.878 -2.419 1.00 0.00 C ATOM 361 C CYS A 25 -3.169 6.221 -1.055 1.00 0.00 C ATOM 362 O CYS A 25 -2.829 6.797 -0.023 1.00 0.00 O ATOM 363 CB CYS A 25 -2.165 5.953 -3.331 1.00 0.00 C ATOM 364 SG CYS A 25 -0.896 4.976 -2.464 1.00 0.00 S ATOM 0 H CYS A 25 -1.320 8.106 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.954 7.050 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.849 5.272 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.682 6.553 -4.102 1.00 0.00 H new ATOM 369 N ALA A 26 -3.718 5.010 -1.061 1.00 0.00 N ATOM 370 CA ALA A 26 -3.957 4.273 0.173 1.00 0.00 C ATOM 371 C ALA A 26 -3.550 2.810 0.027 1.00 0.00 C ATOM 372 O ALA A 26 -4.148 2.064 -0.749 1.00 0.00 O ATOM 373 CB ALA A 26 -5.420 4.379 0.577 1.00 0.00 C ATOM 0 H ALA A 26 -4.005 4.519 -1.908 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.343 4.717 0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.584 3.824 1.500 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.680 5.426 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.046 3.963 -0.212 1.00 0.00 H new ATOM 379 N CYS A 27 -2.531 2.406 0.777 1.00 0.00 N ATOM 380 CA CYS A 27 -2.043 1.034 0.731 1.00 0.00 C ATOM 381 C CYS A 27 -2.895 0.123 1.612 1.00 0.00 C ATOM 382 O CYS A 27 -2.375 -0.756 2.298 1.00 0.00 O ATOM 383 CB CYS A 27 -0.582 0.973 1.179 1.00 0.00 C ATOM 384 SG CYS A 27 0.564 1.897 0.104 1.00 0.00 S ATOM 0 H CYS A 27 -2.026 3.011 1.425 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.114 0.685 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.507 1.365 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.268 -0.070 1.216 1.00 0.00 H new ATOM 389 N SER A 28 -4.206 0.342 1.587 1.00 0.00 N ATOM 390 CA SER A 28 -5.129 -0.455 2.386 1.00 0.00 C ATOM 391 C SER A 28 -6.280 -0.973 1.529 1.00 0.00 C ATOM 392 O SER A 28 -6.619 -0.383 0.502 1.00 0.00 O ATOM 393 CB SER A 28 -5.677 0.374 3.549 1.00 0.00 C ATOM 394 OG SER A 28 -6.612 -0.370 4.310 1.00 0.00 O ATOM 0 H SER A 28 -4.652 1.065 1.022 1.00 0.00 H new ATOM 0 HA SER A 28 -4.582 -1.309 2.785 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.856 0.695 4.190 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.152 1.276 3.164 1.00 0.00 H new ATOM 0 HG SER A 28 -7.398 0.185 4.496 1.00 0.00 H new ATOM 400 N ASP A 29 -6.878 -2.079 1.959 1.00 0.00 N ATOM 401 CA ASP A 29 -7.993 -2.677 1.233 1.00 0.00 C ATOM 402 C ASP A 29 -9.077 -1.642 0.951 1.00 0.00 C ATOM 403 O ASP A 29 -9.579 -1.543 -0.168 1.00 0.00 O ATOM 404 CB ASP A 29 -8.579 -3.844 2.029 1.00 0.00 C ATOM 405 CG ASP A 29 -8.827 -3.488 3.481 1.00 0.00 C ATOM 406 OD1 ASP A 29 -7.842 -3.370 4.240 1.00 0.00 O ATOM 407 OD2 ASP A 29 -10.006 -3.327 3.859 1.00 0.00 O ATOM 0 H ASP A 29 -6.609 -2.579 2.806 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.616 -3.049 0.280 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.516 -4.159 1.570 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.898 -4.693 1.977 1.00 0.00 H new ATOM 412 N ASP A 30 -9.433 -0.872 1.975 1.00 0.00 N ATOM 413 CA ASP A 30 -10.458 0.156 1.838 1.00 0.00 C ATOM 414 C ASP A 30 -10.358 0.845 0.480 1.00 0.00 C ATOM 415 O ASP A 30 -11.366 1.254 -0.096 1.00 0.00 O ATOM 416 CB ASP A 30 -10.327 1.188 2.959 1.00 0.00 C ATOM 417 CG ASP A 30 -10.062 0.549 4.307 1.00 0.00 C ATOM 418 OD1 ASP A 30 -10.662 -0.509 4.589 1.00 0.00 O ATOM 419 OD2 ASP A 30 -9.255 1.106 5.080 1.00 0.00 O ATOM 0 H ASP A 30 -9.027 -0.941 2.908 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.433 -0.325 1.910 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.517 1.877 2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.242 1.778 3.014 1.00 0.00 H new ATOM 424 N CYS A 31 -9.135 0.971 -0.025 1.00 0.00 N ATOM 425 CA CYS A 31 -8.902 1.613 -1.313 1.00 0.00 C ATOM 426 C CYS A 31 -9.564 0.825 -2.440 1.00 0.00 C ATOM 427 O CYS A 31 -10.221 1.397 -3.310 1.00 0.00 O ATOM 428 CB CYS A 31 -7.400 1.740 -1.579 1.00 0.00 C ATOM 429 SG CYS A 31 -6.637 0.235 -2.266 1.00 0.00 S ATOM 0 H CYS A 31 -8.290 0.637 0.438 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.344 2.609 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.233 2.567 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.897 1.996 -0.647 1.00 0.00 H new ATOM 434 N LYS A 32 -9.386 -0.492 -2.419 1.00 0.00 N ATOM 435 CA LYS A 32 -9.968 -1.359 -3.436 1.00 0.00 C ATOM 436 C LYS A 32 -11.399 -0.942 -3.754 1.00 0.00 C ATOM 437 O LYS A 32 -11.819 -0.962 -4.912 1.00 0.00 O ATOM 438 CB LYS A 32 -9.942 -2.816 -2.968 1.00 0.00 C ATOM 439 CG LYS A 32 -8.677 -3.560 -3.365 1.00 0.00 C ATOM 440 CD LYS A 32 -8.866 -4.324 -4.665 1.00 0.00 C ATOM 441 CE LYS A 32 -8.438 -3.494 -5.866 1.00 0.00 C ATOM 442 NZ LYS A 32 -6.957 -3.362 -5.949 1.00 0.00 N ATOM 0 H LYS A 32 -8.843 -0.982 -1.708 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.371 -1.264 -4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.044 -2.842 -1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.805 -3.337 -3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.856 -2.852 -3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.397 -4.253 -2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.286 -5.247 -4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.913 -4.609 -4.772 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.813 -3.956 -6.779 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.888 -2.503 -5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.689 -3.051 -6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.631 -2.661 -5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.515 -4.281 -5.747 1.00 0.00 H new ATOM 456 N ASP A 33 -12.143 -0.563 -2.722 1.00 0.00 N ATOM 457 CA ASP A 33 -13.529 -0.138 -2.893 1.00 0.00 C ATOM 458 C ASP A 33 -13.597 1.273 -3.467 1.00 0.00 C ATOM 459 O ASP A 33 -14.150 1.487 -4.545 1.00 0.00 O ATOM 460 CB ASP A 33 -14.270 -0.194 -1.556 1.00 0.00 C ATOM 461 CG ASP A 33 -14.473 -1.615 -1.065 1.00 0.00 C ATOM 462 OD1 ASP A 33 -14.556 -2.528 -1.913 1.00 0.00 O ATOM 463 OD2 ASP A 33 -14.549 -1.813 0.166 1.00 0.00 O ATOM 0 H ASP A 33 -11.811 -0.541 -1.758 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.009 -0.820 -3.595 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -13.709 0.369 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.239 0.293 -1.661 1.00 0.00 H new ATOM 468 N GLN A 34 -13.033 2.231 -2.739 1.00 0.00 N ATOM 469 CA GLN A 34 -13.032 3.622 -3.177 1.00 0.00 C ATOM 470 C GLN A 34 -12.418 3.755 -4.566 1.00 0.00 C ATOM 471 O GLN A 34 -13.079 4.187 -5.508 1.00 0.00 O ATOM 472 CB GLN A 34 -12.262 4.491 -2.180 1.00 0.00 C ATOM 473 CG GLN A 34 -13.007 4.727 -0.876 1.00 0.00 C ATOM 474 CD GLN A 34 -12.324 5.752 0.009 1.00 0.00 C ATOM 475 OE1 GLN A 34 -11.510 6.548 -0.459 1.00 0.00 O ATOM 476 NE2 GLN A 34 -12.653 5.736 1.295 1.00 0.00 N ATOM 0 H GLN A 34 -12.571 2.070 -1.844 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.066 3.963 -3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.305 4.017 -1.961 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.043 5.453 -2.643 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.021 5.061 -1.096 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.092 3.785 -0.335 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.333 5.058 1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.226 6.402 1.939 1.00 0.00 H new ATOM 485 N GLY A 35 -11.147 3.381 -4.684 1.00 0.00 N ATOM 486 CA GLY A 35 -10.466 3.467 -5.963 1.00 0.00 C ATOM 487 C GLY A 35 -9.304 4.442 -5.936 1.00 0.00 C ATOM 488 O GLY A 35 -9.129 5.234 -6.862 1.00 0.00 O ATOM 0 H GLY A 35 -10.578 3.021 -3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.101 2.479 -6.244 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.177 3.775 -6.730 1.00 0.00 H new ATOM 492 N ASP A 36 -8.511 4.385 -4.872 1.00 0.00 N ATOM 493 CA ASP A 36 -7.361 5.270 -4.728 1.00 0.00 C ATOM 494 C ASP A 36 -6.115 4.483 -4.331 1.00 0.00 C ATOM 495 O ASP A 36 -5.332 4.923 -3.489 1.00 0.00 O ATOM 496 CB ASP A 36 -7.650 6.351 -3.685 1.00 0.00 C ATOM 497 CG ASP A 36 -9.079 6.854 -3.752 1.00 0.00 C ATOM 498 OD1 ASP A 36 -9.512 7.265 -4.849 1.00 0.00 O ATOM 499 OD2 ASP A 36 -9.764 6.835 -2.709 1.00 0.00 O ATOM 0 H ASP A 36 -8.643 3.736 -4.097 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.177 5.745 -5.692 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.455 5.953 -2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.966 7.187 -3.834 1.00 0.00 H new ATOM 504 N CYS A 37 -5.940 3.316 -4.942 1.00 0.00 N ATOM 505 CA CYS A 37 -4.791 2.466 -4.653 1.00 0.00 C ATOM 506 C CYS A 37 -3.616 2.811 -5.562 1.00 0.00 C ATOM 507 O CYS A 37 -3.744 2.814 -6.787 1.00 0.00 O ATOM 508 CB CYS A 37 -5.167 0.992 -4.822 1.00 0.00 C ATOM 509 SG CYS A 37 -6.866 0.593 -4.302 1.00 0.00 S ATOM 0 H CYS A 37 -6.579 2.937 -5.641 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.490 2.642 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.045 0.715 -5.869 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.470 0.382 -4.247 1.00 0.00 H new ATOM 514 N CYS A 38 -2.470 3.101 -4.955 1.00 0.00 N ATOM 515 CA CYS A 38 -1.271 3.447 -5.708 1.00 0.00 C ATOM 516 C CYS A 38 -1.185 2.635 -6.997 1.00 0.00 C ATOM 517 O CYS A 38 -1.652 1.497 -7.057 1.00 0.00 O ATOM 518 CB CYS A 38 -0.023 3.211 -4.857 1.00 0.00 C ATOM 519 SG CYS A 38 0.489 4.654 -3.870 1.00 0.00 S ATOM 0 H CYS A 38 -2.347 3.103 -3.942 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.328 4.504 -5.969 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.208 2.372 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.800 2.921 -5.511 1.00 0.00 H new ATOM 524 N ILE A 39 -0.584 3.226 -8.023 1.00 0.00 N ATOM 525 CA ILE A 39 -0.434 2.556 -9.309 1.00 0.00 C ATOM 526 C ILE A 39 0.078 1.131 -9.131 1.00 0.00 C ATOM 527 O ILE A 39 -0.379 0.209 -9.803 1.00 0.00 O ATOM 528 CB ILE A 39 0.529 3.323 -10.235 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.646 2.614 -11.585 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.895 3.461 -9.581 1.00 0.00 C ATOM 531 CD1 ILE A 39 1.104 3.520 -12.706 1.00 0.00 C ATOM 0 H ILE A 39 -0.193 4.167 -7.989 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.423 2.530 -9.767 1.00 0.00 H new ATOM 0 HB ILE A 39 0.128 4.322 -10.405 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.346 1.784 -11.491 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.322 2.187 -11.847 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.564 4.005 -10.248 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.796 4.006 -8.642 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.306 2.471 -9.384 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.164 2.950 -13.633 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.392 4.337 -12.828 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.086 3.928 -12.466 1.00 0.00 H new ATOM 543 N ASN A 40 1.030 0.960 -8.219 1.00 0.00 N ATOM 544 CA ASN A 40 1.603 -0.353 -7.949 1.00 0.00 C ATOM 545 C ASN A 40 1.176 -0.863 -6.577 1.00 0.00 C ATOM 546 O ASN A 40 2.012 -1.262 -5.765 1.00 0.00 O ATOM 547 CB ASN A 40 3.130 -0.293 -8.032 1.00 0.00 C ATOM 548 CG ASN A 40 3.722 0.701 -7.052 1.00 0.00 C ATOM 549 OD1 ASN A 40 3.302 1.857 -6.993 1.00 0.00 O ATOM 550 ND2 ASN A 40 4.704 0.255 -6.277 1.00 0.00 N ATOM 0 H ASN A 40 1.421 1.715 -7.655 1.00 0.00 H new ATOM 0 HA ASN A 40 1.232 -1.045 -8.704 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.541 -1.283 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.426 -0.021 -9.045 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.142 0.879 -5.599 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.020 -0.711 -6.360 1.00 0.00 H new ATOM 557 N TYR A 41 -0.127 -0.846 -6.324 1.00 0.00 N ATOM 558 CA TYR A 41 -0.665 -1.305 -5.049 1.00 0.00 C ATOM 559 C TYR A 41 -0.882 -2.815 -5.060 1.00 0.00 C ATOM 560 O TYR A 41 -0.470 -3.519 -4.139 1.00 0.00 O ATOM 561 CB TYR A 41 -1.983 -0.591 -4.741 1.00 0.00 C ATOM 562 CG TYR A 41 -2.840 -1.313 -3.726 1.00 0.00 C ATOM 563 CD1 TYR A 41 -2.620 -1.156 -2.363 1.00 0.00 C ATOM 564 CD2 TYR A 41 -3.869 -2.154 -4.130 1.00 0.00 C ATOM 565 CE1 TYR A 41 -3.399 -1.813 -1.432 1.00 0.00 C ATOM 566 CE2 TYR A 41 -4.655 -2.816 -3.206 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.416 -2.642 -1.859 1.00 0.00 C ATOM 568 OH TYR A 41 -5.196 -3.301 -0.935 1.00 0.00 O ATOM 0 H TYR A 41 -0.831 -0.519 -6.985 1.00 0.00 H new ATOM 0 HA TYR A 41 0.060 -1.067 -4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.766 0.412 -4.373 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.549 -0.476 -5.666 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.825 -0.508 -2.026 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.058 -2.293 -5.184 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -3.214 -1.679 -0.376 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.452 -3.466 -3.537 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.867 -3.843 -1.400 1.00 0.00 H new ATOM 578 N SER A 42 -1.532 -3.305 -6.111 1.00 0.00 N ATOM 579 CA SER A 42 -1.808 -4.730 -6.243 1.00 0.00 C ATOM 580 C SER A 42 -0.519 -5.514 -6.467 1.00 0.00 C ATOM 581 O SER A 42 -0.300 -6.559 -5.853 1.00 0.00 O ATOM 582 CB SER A 42 -2.777 -4.979 -7.400 1.00 0.00 C ATOM 583 OG SER A 42 -2.237 -4.516 -8.626 1.00 0.00 O ATOM 0 H SER A 42 -1.877 -2.735 -6.884 1.00 0.00 H new ATOM 0 HA SER A 42 -2.266 -5.073 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.994 -6.045 -7.474 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.723 -4.474 -7.202 1.00 0.00 H new ATOM 0 HG SER A 42 -2.875 -4.688 -9.350 1.00 0.00 H new ATOM 589 N SER A 43 0.332 -5.002 -7.350 1.00 0.00 N ATOM 590 CA SER A 43 1.599 -5.655 -7.658 1.00 0.00 C ATOM 591 C SER A 43 2.407 -5.900 -6.388 1.00 0.00 C ATOM 592 O SER A 43 2.921 -6.998 -6.167 1.00 0.00 O ATOM 593 CB SER A 43 2.410 -4.805 -8.637 1.00 0.00 C ATOM 594 OG SER A 43 2.569 -3.483 -8.152 1.00 0.00 O ATOM 0 H SER A 43 0.167 -4.137 -7.865 1.00 0.00 H new ATOM 0 HA SER A 43 1.380 -6.618 -8.119 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.389 -5.259 -8.794 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.910 -4.783 -9.605 1.00 0.00 H new ATOM 0 HG SER A 43 2.478 -2.849 -8.894 1.00 0.00 H new ATOM 600 N VAL A 44 2.516 -4.870 -5.555 1.00 0.00 N ATOM 601 CA VAL A 44 3.261 -4.972 -4.306 1.00 0.00 C ATOM 602 C VAL A 44 2.470 -5.745 -3.257 1.00 0.00 C ATOM 603 O VAL A 44 2.972 -6.702 -2.665 1.00 0.00 O ATOM 604 CB VAL A 44 3.612 -3.581 -3.747 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.237 -3.704 -2.365 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.542 -2.844 -4.699 1.00 0.00 C ATOM 0 H VAL A 44 2.098 -3.955 -5.723 1.00 0.00 H new ATOM 0 HA VAL A 44 4.183 -5.508 -4.530 1.00 0.00 H new ATOM 0 HB VAL A 44 2.693 -3.002 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.479 -2.711 -1.985 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.533 -4.189 -1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.148 -4.300 -2.429 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.780 -1.863 -4.288 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.461 -3.417 -4.826 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.053 -2.724 -5.666 1.00 0.00 H new ATOM 616 N CYS A 45 1.230 -5.326 -3.031 1.00 0.00 N ATOM 617 CA CYS A 45 0.368 -5.978 -2.052 1.00 0.00 C ATOM 618 C CYS A 45 -0.227 -7.263 -2.622 1.00 0.00 C ATOM 619 O CYS A 45 0.131 -8.363 -2.202 1.00 0.00 O ATOM 620 CB CYS A 45 -0.754 -5.032 -1.620 1.00 0.00 C ATOM 621 SG CYS A 45 -0.174 -3.534 -0.760 1.00 0.00 S ATOM 0 H CYS A 45 0.799 -4.537 -3.513 1.00 0.00 H new ATOM 0 HA CYS A 45 0.975 -6.233 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.323 -4.735 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.438 -5.572 -0.965 1.00 0.00 H new ATOM 626 N GLN A 46 -1.134 -7.114 -3.581 1.00 0.00 N ATOM 627 CA GLN A 46 -1.779 -8.262 -4.208 1.00 0.00 C ATOM 628 C GLN A 46 -0.761 -9.116 -4.956 1.00 0.00 C ATOM 629 O GLN A 46 -0.614 -9.001 -6.173 1.00 0.00 O ATOM 630 CB GLN A 46 -2.876 -7.797 -5.167 1.00 0.00 C ATOM 631 CG GLN A 46 -4.113 -7.263 -4.464 1.00 0.00 C ATOM 632 CD GLN A 46 -4.858 -8.338 -3.697 1.00 0.00 C ATOM 633 OE1 GLN A 46 -4.774 -8.413 -2.471 1.00 0.00 O ATOM 634 NE2 GLN A 46 -5.592 -9.178 -4.417 1.00 0.00 N ATOM 0 H GLN A 46 -1.439 -6.210 -3.941 1.00 0.00 H new ATOM 0 HA GLN A 46 -2.228 -8.869 -3.422 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.474 -7.020 -5.817 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -3.164 -8.630 -5.808 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.821 -6.468 -3.778 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.782 -6.818 -5.201 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.633 -9.079 -5.431 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -6.115 -9.922 -3.956 1.00 0.00 H new ATOM 643 N GLY A 47 -0.059 -9.973 -4.221 1.00 0.00 N ATOM 644 CA GLY A 47 0.937 -10.833 -4.832 1.00 0.00 C ATOM 645 C GLY A 47 2.139 -11.057 -3.935 1.00 0.00 C ATOM 646 O GLY A 47 2.728 -10.104 -3.426 1.00 0.00 O ATOM 0 H GLY A 47 -0.163 -10.087 -3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.484 -11.794 -5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.267 -10.391 -5.772 1.00 0.00 H new