USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.13 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0379 X(o=-0.038,f=-0.0063) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 166:sc= 0.0805 (180deg=0.0287) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0648 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 1.141 -2.176 4.835 1.00 0.00 N ATOM 138 CA SER A 12 0.523 -2.579 6.094 1.00 0.00 C ATOM 139 C SER A 12 -0.457 -1.517 6.582 1.00 0.00 C ATOM 140 O SER A 12 -0.268 -0.325 6.344 1.00 0.00 O ATOM 141 CB SER A 12 1.597 -2.825 7.157 1.00 0.00 C ATOM 142 OG SER A 12 1.151 -3.760 8.124 1.00 0.00 O ATOM 0 HA SER A 12 -0.027 -3.504 5.921 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.506 -3.194 6.682 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.852 -1.885 7.646 1.00 0.00 H new ATOM 0 HG SER A 12 1.855 -3.902 8.791 1.00 0.00 H new ATOM 148 N ALA A 13 -1.506 -1.960 7.268 1.00 0.00 N ATOM 149 CA ALA A 13 -2.517 -1.049 7.792 1.00 0.00 C ATOM 150 C ALA A 13 -1.874 0.097 8.564 1.00 0.00 C ATOM 151 O ALA A 13 -2.137 1.269 8.289 1.00 0.00 O ATOM 152 CB ALA A 13 -3.496 -1.802 8.679 1.00 0.00 C ATOM 0 H ALA A 13 -1.678 -2.944 7.474 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.061 -0.624 6.949 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.245 -1.110 9.063 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.987 -2.583 8.098 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.958 -2.254 9.512 1.00 0.00 H new ATOM 158 N SER A 14 -1.031 -0.246 9.532 1.00 0.00 N ATOM 159 CA SER A 14 -0.353 0.755 10.348 1.00 0.00 C ATOM 160 C SER A 14 0.378 1.766 9.470 1.00 0.00 C ATOM 161 O SER A 14 0.269 2.975 9.675 1.00 0.00 O ATOM 162 CB SER A 14 0.635 0.082 11.303 1.00 0.00 C ATOM 163 OG SER A 14 1.725 -0.481 10.595 1.00 0.00 O ATOM 0 H SER A 14 -0.801 -1.210 9.771 1.00 0.00 H new ATOM 0 HA SER A 14 -1.107 1.284 10.931 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.004 0.812 12.024 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.125 -0.696 11.870 1.00 0.00 H new ATOM 0 HG SER A 14 2.343 -0.903 11.228 1.00 0.00 H new ATOM 169 N GLU A 15 1.125 1.261 8.493 1.00 0.00 N ATOM 170 CA GLU A 15 1.875 2.120 7.585 1.00 0.00 C ATOM 171 C GLU A 15 0.943 3.075 6.844 1.00 0.00 C ATOM 172 O GLU A 15 1.236 4.262 6.706 1.00 0.00 O ATOM 173 CB GLU A 15 2.660 1.274 6.579 1.00 0.00 C ATOM 174 CG GLU A 15 3.721 0.395 7.221 1.00 0.00 C ATOM 175 CD GLU A 15 4.506 1.120 8.298 1.00 0.00 C ATOM 176 OE1 GLU A 15 4.739 2.336 8.146 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.886 0.469 9.294 1.00 0.00 O ATOM 0 H GLU A 15 1.227 0.263 8.310 1.00 0.00 H new ATOM 0 HA GLU A 15 2.574 2.709 8.178 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.964 0.644 6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.137 1.935 5.855 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.245 -0.485 7.654 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.408 0.041 6.452 1.00 0.00 H new ATOM 184 N ALA A 16 -0.180 2.546 6.368 1.00 0.00 N ATOM 185 CA ALA A 16 -1.155 3.351 5.643 1.00 0.00 C ATOM 186 C ALA A 16 -1.399 4.682 6.346 1.00 0.00 C ATOM 187 O ALA A 16 -1.243 5.748 5.748 1.00 0.00 O ATOM 188 CB ALA A 16 -2.461 2.585 5.491 1.00 0.00 C ATOM 0 H ALA A 16 -0.437 1.564 6.472 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.752 3.562 4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.181 3.197 4.948 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.280 1.663 4.939 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.859 2.346 6.477 1.00 0.00 H new ATOM 194 N CYS A 17 -1.784 4.615 7.615 1.00 0.00 N ATOM 195 CA CYS A 17 -2.051 5.815 8.398 1.00 0.00 C ATOM 196 C CYS A 17 -0.896 6.806 8.288 1.00 0.00 C ATOM 197 O CYS A 17 -1.099 7.984 7.993 1.00 0.00 O ATOM 198 CB CYS A 17 -2.289 5.451 9.865 1.00 0.00 C ATOM 199 SG CYS A 17 -3.988 4.958 10.237 1.00 0.00 S ATOM 0 H CYS A 17 -1.918 3.741 8.124 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.949 6.286 7.998 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.618 4.638 10.140 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.026 6.306 10.488 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.089 4.668 11.500 1.00 0.00 H new ATOM 205 N LEU A 18 0.317 6.319 8.529 1.00 0.00 N ATOM 206 CA LEU A 18 1.506 7.162 8.458 1.00 0.00 C ATOM 207 C LEU A 18 1.520 7.977 7.170 1.00 0.00 C ATOM 208 O LEU A 18 1.865 9.159 7.175 1.00 0.00 O ATOM 209 CB LEU A 18 2.769 6.303 8.545 1.00 0.00 C ATOM 210 CG LEU A 18 3.316 6.054 9.951 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.304 4.897 9.942 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.971 7.313 10.499 1.00 0.00 C ATOM 0 H LEU A 18 0.503 5.347 8.775 1.00 0.00 H new ATOM 0 HA LEU A 18 1.483 7.852 9.302 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.561 5.339 8.082 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.550 6.779 7.952 1.00 0.00 H new ATOM 0 HG LEU A 18 2.483 5.789 10.603 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.683 4.734 10.951 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.804 3.994 9.592 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.134 5.133 9.276 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.355 7.117 11.500 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.793 7.609 9.847 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.235 8.116 10.543 1.00 0.00 H new ATOM 224 N PHE A 19 1.140 7.340 6.067 1.00 0.00 N ATOM 225 CA PHE A 19 1.108 8.007 4.771 1.00 0.00 C ATOM 226 C PHE A 19 0.188 9.225 4.810 1.00 0.00 C ATOM 227 O PHE A 19 0.634 10.356 4.628 1.00 0.00 O ATOM 228 CB PHE A 19 0.640 7.035 3.685 1.00 0.00 C ATOM 229 CG PHE A 19 0.515 7.667 2.329 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.604 8.284 1.733 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.692 7.646 1.649 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.492 8.867 0.485 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.811 8.227 0.400 1.00 0.00 C ATOM 234 CZ PHE A 19 0.283 8.839 -0.182 1.00 0.00 C ATOM 0 H PHE A 19 0.850 6.362 6.045 1.00 0.00 H new ATOM 0 HA PHE A 19 2.118 8.343 4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.342 6.203 3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.325 6.618 3.973 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.552 8.309 2.250 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.550 7.170 2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.349 9.344 0.032 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.757 8.203 -0.120 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.193 9.295 -1.157 1.00 0.00 H new ATOM 244 N GLU A 20 -1.097 8.980 5.046 1.00 0.00 N ATOM 245 CA GLU A 20 -2.080 10.057 5.106 1.00 0.00 C ATOM 246 C GLU A 20 -1.497 11.287 5.795 1.00 0.00 C ATOM 247 O GLU A 20 -1.426 12.365 5.206 1.00 0.00 O ATOM 248 CB GLU A 20 -3.335 9.591 5.845 1.00 0.00 C ATOM 249 CG GLU A 20 -4.350 8.903 4.948 1.00 0.00 C ATOM 250 CD GLU A 20 -3.757 7.735 4.184 1.00 0.00 C ATOM 251 OE1 GLU A 20 -3.375 6.736 4.830 1.00 0.00 O ATOM 252 OE2 GLU A 20 -3.674 7.820 2.941 1.00 0.00 O ATOM 0 H GLU A 20 -1.482 8.048 5.199 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.349 10.327 4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.044 8.906 6.642 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.807 10.451 6.320 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.184 8.550 5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.754 9.627 4.241 1.00 0.00 H new ATOM 259 N GLU A 21 -1.083 11.117 7.047 1.00 0.00 N ATOM 260 CA GLU A 21 -0.508 12.214 7.817 1.00 0.00 C ATOM 261 C GLU A 21 0.773 12.724 7.163 1.00 0.00 C ATOM 262 O GLU A 21 1.094 13.910 7.243 1.00 0.00 O ATOM 263 CB GLU A 21 -0.218 11.763 9.250 1.00 0.00 C ATOM 264 CG GLU A 21 0.841 10.677 9.343 1.00 0.00 C ATOM 265 CD GLU A 21 1.194 10.329 10.777 1.00 0.00 C ATOM 266 OE1 GLU A 21 1.336 11.261 11.596 1.00 0.00 O ATOM 267 OE2 GLU A 21 1.327 9.125 11.079 1.00 0.00 O ATOM 0 H GLU A 21 -1.135 10.231 7.549 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.233 13.028 7.840 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.104 12.624 9.835 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.141 11.399 9.701 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.484 9.782 8.833 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.740 11.005 8.821 1.00 0.00 H new ATOM 274 N ALA A 22 1.502 11.820 6.517 1.00 0.00 N ATOM 275 CA ALA A 22 2.747 12.178 5.848 1.00 0.00 C ATOM 276 C ALA A 22 2.512 13.247 4.787 1.00 0.00 C ATOM 277 O ALA A 22 3.419 14.008 4.445 1.00 0.00 O ATOM 278 CB ALA A 22 3.386 10.946 5.227 1.00 0.00 C ATOM 0 H ALA A 22 1.252 10.834 6.443 1.00 0.00 H new ATOM 0 HA ALA A 22 3.427 12.588 6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.315 11.229 4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.599 10.215 6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.703 10.510 4.498 1.00 0.00 H new ATOM 284 N LEU A 23 1.290 13.299 4.267 1.00 0.00 N ATOM 285 CA LEU A 23 0.937 14.275 3.242 1.00 0.00 C ATOM 286 C LEU A 23 0.533 15.604 3.873 1.00 0.00 C ATOM 287 O LEU A 23 0.994 16.665 3.453 1.00 0.00 O ATOM 288 CB LEU A 23 -0.205 13.741 2.374 1.00 0.00 C ATOM 289 CG LEU A 23 -0.227 14.224 0.924 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.109 13.949 0.250 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.359 13.556 0.157 1.00 0.00 C ATOM 0 H LEU A 23 0.528 12.677 4.538 1.00 0.00 H new ATOM 0 HA LEU A 23 1.813 14.442 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.155 12.652 2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.150 14.016 2.842 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.398 15.300 0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.075 14.299 -0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.901 14.473 0.785 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.309 12.878 0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.360 13.912 -0.873 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.218 12.475 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.311 13.802 0.626 1.00 0.00 H new ATOM 303 N GLU A 24 -0.328 15.537 4.882 1.00 0.00 N ATOM 304 CA GLU A 24 -0.791 16.736 5.571 1.00 0.00 C ATOM 305 C GLU A 24 0.374 17.472 6.227 1.00 0.00 C ATOM 306 O GLU A 24 0.403 18.702 6.268 1.00 0.00 O ATOM 307 CB GLU A 24 -1.839 16.373 6.626 1.00 0.00 C ATOM 308 CG GLU A 24 -1.239 15.923 7.948 1.00 0.00 C ATOM 309 CD GLU A 24 -2.278 15.794 9.046 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.194 16.641 9.098 1.00 0.00 O ATOM 311 OE2 GLU A 24 -2.174 14.846 9.852 1.00 0.00 O ATOM 0 H GLU A 24 -0.719 14.666 5.241 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.244 17.396 4.831 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.480 17.237 6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.475 15.579 6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.741 14.963 7.809 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.475 16.636 8.258 1.00 0.00 H new ATOM 318 N LYS A 25 1.333 16.709 6.740 1.00 0.00 N ATOM 319 CA LYS A 25 2.501 17.285 7.395 1.00 0.00 C ATOM 320 C LYS A 25 3.534 17.734 6.366 1.00 0.00 C ATOM 321 O LYS A 25 3.838 18.922 6.253 1.00 0.00 O ATOM 322 CB LYS A 25 3.128 16.270 8.353 1.00 0.00 C ATOM 323 CG LYS A 25 3.961 16.905 9.453 1.00 0.00 C ATOM 324 CD LYS A 25 5.084 15.986 9.904 1.00 0.00 C ATOM 325 CE LYS A 25 6.126 16.738 10.717 1.00 0.00 C ATOM 326 NZ LYS A 25 5.564 17.263 11.992 1.00 0.00 N ATOM 0 H LYS A 25 1.324 15.689 6.715 1.00 0.00 H new ATOM 0 HA LYS A 25 2.175 18.157 7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.336 15.674 8.807 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.756 15.585 7.783 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.381 17.845 9.096 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.322 17.144 10.303 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.672 15.173 10.501 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.558 15.534 9.033 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.963 16.075 10.935 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.520 17.565 10.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.306 17.769 12.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.781 17.915 11.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.211 16.472 12.568 1.00 0.00 H new ATOM 340 N TYR A 26 4.072 16.777 5.617 1.00 0.00 N ATOM 341 CA TYR A 26 5.071 17.074 4.599 1.00 0.00 C ATOM 342 C TYR A 26 4.409 17.483 3.287 1.00 0.00 C ATOM 343 O TYR A 26 4.543 18.621 2.839 1.00 0.00 O ATOM 344 CB TYR A 26 5.973 15.860 4.370 1.00 0.00 C ATOM 345 CG TYR A 26 7.169 15.810 5.294 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.942 16.940 5.522 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.523 14.632 5.940 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.036 16.899 6.365 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.614 14.581 6.786 1.00 0.00 C ATOM 350 CZ TYR A 26 9.367 15.717 6.995 1.00 0.00 C ATOM 351 OH TYR A 26 10.455 15.673 7.837 1.00 0.00 O ATOM 0 H TYR A 26 3.832 15.789 5.697 1.00 0.00 H new ATOM 0 HA TYR A 26 5.677 17.908 4.954 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.385 14.952 4.501 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.322 15.867 3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.684 17.867 5.032 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.935 13.741 5.778 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.628 17.787 6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.875 13.657 7.281 1.00 0.00 H new ATOM 0 HH TYR A 26 10.551 14.768 8.201 1.00 0.00 H new ATOM 361 N GLY A 27 3.689 16.546 2.677 1.00 0.00 N ATOM 362 CA GLY A 27 3.014 16.827 1.423 1.00 0.00 C ATOM 363 C GLY A 27 3.666 16.131 0.246 1.00 0.00 C ATOM 364 O GLY A 27 4.415 15.169 0.419 1.00 0.00 O ATOM 0 H GLY A 27 3.561 15.597 3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.973 16.513 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.011 17.903 1.249 1.00 0.00 H new ATOM 368 N LYS A 28 3.379 16.616 -0.958 1.00 0.00 N ATOM 369 CA LYS A 28 3.942 16.034 -2.171 1.00 0.00 C ATOM 370 C LYS A 28 5.384 15.590 -1.944 1.00 0.00 C ATOM 371 O LYS A 28 5.867 14.660 -2.591 1.00 0.00 O ATOM 372 CB LYS A 28 3.883 17.043 -3.320 1.00 0.00 C ATOM 373 CG LYS A 28 3.673 16.402 -4.681 1.00 0.00 C ATOM 374 CD LYS A 28 4.361 17.194 -5.782 1.00 0.00 C ATOM 375 CE LYS A 28 4.621 16.332 -7.008 1.00 0.00 C ATOM 376 NZ LYS A 28 3.483 16.378 -7.969 1.00 0.00 N ATOM 0 H LYS A 28 2.760 17.410 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 28 3.348 15.158 -2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.074 17.749 -3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.810 17.617 -3.337 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.060 15.383 -4.668 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.606 16.335 -4.892 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.742 18.047 -6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.304 17.593 -5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.530 16.671 -7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.793 15.301 -6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.698 15.778 -8.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.621 16.030 -7.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.335 17.358 -8.285 1.00 0.00 H new ATOM 390 N ASP A 29 6.066 16.259 -1.022 1.00 0.00 N ATOM 391 CA ASP A 29 7.451 15.933 -0.707 1.00 0.00 C ATOM 392 C ASP A 29 7.581 14.474 -0.279 1.00 0.00 C ATOM 393 O ASP A 29 7.407 14.143 0.894 1.00 0.00 O ATOM 394 CB ASP A 29 7.977 16.850 0.398 1.00 0.00 C ATOM 395 CG ASP A 29 9.472 17.081 0.298 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.173 16.197 -0.236 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.940 18.145 0.753 1.00 0.00 O ATOM 0 H ASP A 29 5.681 17.032 -0.479 1.00 0.00 H new ATOM 0 HA ASP A 29 8.047 16.085 -1.607 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.460 17.808 0.347 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.744 16.414 1.369 1.00 0.00 H new ATOM 402 N PHE A 30 7.887 13.606 -1.237 1.00 0.00 N ATOM 403 CA PHE A 30 8.039 12.183 -0.960 1.00 0.00 C ATOM 404 C PHE A 30 9.356 11.906 -0.241 1.00 0.00 C ATOM 405 O PHE A 30 9.430 11.039 0.629 1.00 0.00 O ATOM 406 CB PHE A 30 7.976 11.379 -2.261 1.00 0.00 C ATOM 407 CG PHE A 30 6.942 11.881 -3.227 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.626 12.048 -2.828 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.286 12.186 -4.534 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.672 12.509 -3.715 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.336 12.649 -5.426 1.00 0.00 C ATOM 412 CZ PHE A 30 5.027 12.811 -5.016 1.00 0.00 C ATOM 0 H PHE A 30 8.035 13.863 -2.213 1.00 0.00 H new ATOM 0 HA PHE A 30 7.219 11.875 -0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.954 11.405 -2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.764 10.336 -2.024 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.342 11.815 -1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.308 12.061 -4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.649 12.633 -3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.617 12.884 -6.442 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.283 13.173 -5.710 1.00 0.00 H new ATOM 422 N ASN A 31 10.393 12.649 -0.612 1.00 0.00 N ATOM 423 CA ASN A 31 11.709 12.484 -0.003 1.00 0.00 C ATOM 424 C ASN A 31 11.636 12.671 1.510 1.00 0.00 C ATOM 425 O ASN A 31 11.931 11.753 2.274 1.00 0.00 O ATOM 426 CB ASN A 31 12.701 13.481 -0.604 1.00 0.00 C ATOM 427 CG ASN A 31 12.874 13.294 -2.099 1.00 0.00 C ATOM 428 OD1 ASN A 31 13.647 12.446 -2.545 1.00 0.00 O ATOM 429 ND2 ASN A 31 12.153 14.088 -2.882 1.00 0.00 N ATOM 0 H ASN A 31 10.348 13.371 -1.331 1.00 0.00 H new ATOM 0 HA ASN A 31 12.053 11.470 -0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.358 14.496 -0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.667 13.369 -0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.228 14.009 -3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.525 14.777 -2.469 1.00 0.00 H new ATOM 436 N ASP A 32 11.239 13.866 1.933 1.00 0.00 N ATOM 437 CA ASP A 32 11.125 14.174 3.354 1.00 0.00 C ATOM 438 C ASP A 32 10.487 13.014 4.112 1.00 0.00 C ATOM 439 O ASP A 32 10.994 12.583 5.148 1.00 0.00 O ATOM 440 CB ASP A 32 10.303 15.448 3.557 1.00 0.00 C ATOM 441 CG ASP A 32 10.985 16.674 2.986 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.531 16.584 1.867 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.972 17.727 3.659 1.00 0.00 O ATOM 0 H ASP A 32 10.991 14.637 1.313 1.00 0.00 H new ATOM 0 HA ASP A 32 12.129 14.333 3.748 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.327 15.326 3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.127 15.597 4.622 1.00 0.00 H new ATOM 448 N ILE A 33 9.372 12.516 3.589 1.00 0.00 N ATOM 449 CA ILE A 33 8.664 11.406 4.217 1.00 0.00 C ATOM 450 C ILE A 33 9.518 10.142 4.222 1.00 0.00 C ATOM 451 O ILE A 33 10.015 9.720 5.266 1.00 0.00 O ATOM 452 CB ILE A 33 7.333 11.111 3.502 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.412 12.331 3.567 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.657 9.897 4.121 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.478 12.447 2.383 1.00 0.00 C ATOM 0 H ILE A 33 8.939 12.863 2.733 1.00 0.00 H new ATOM 0 HA ILE A 33 8.456 11.705 5.244 1.00 0.00 H new ATOM 0 HB ILE A 33 7.541 10.892 2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.821 12.282 4.482 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.021 13.233 3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.717 9.701 3.605 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.310 9.029 4.027 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.458 10.089 5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.855 13.334 2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.061 12.528 1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.843 11.562 2.332 1.00 0.00 H new ATOM 467 N ARG A 34 9.684 9.543 3.047 1.00 0.00 N ATOM 468 CA ARG A 34 10.479 8.328 2.915 1.00 0.00 C ATOM 469 C ARG A 34 11.762 8.424 3.735 1.00 0.00 C ATOM 470 O ARG A 34 12.337 7.410 4.127 1.00 0.00 O ATOM 471 CB ARG A 34 10.818 8.072 1.445 1.00 0.00 C ATOM 472 CG ARG A 34 11.794 6.926 1.236 1.00 0.00 C ATOM 473 CD ARG A 34 12.446 6.993 -0.136 1.00 0.00 C ATOM 474 NE ARG A 34 13.593 6.094 -0.242 1.00 0.00 N ATOM 475 CZ ARG A 34 14.589 6.274 -1.102 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.580 7.313 -1.925 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.599 5.412 -1.137 1.00 0.00 N ATOM 0 H ARG A 34 9.279 9.879 2.173 1.00 0.00 H new ATOM 0 HA ARG A 34 9.888 7.495 3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.898 7.859 0.901 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.240 8.980 1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.563 6.957 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.270 5.976 1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.712 6.735 -0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.767 8.015 -0.335 1.00 0.00 H new ATOM 0 HE ARG A 34 13.631 5.285 0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 34 13.807 7.977 -1.899 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.347 7.448 -2.584 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.609 4.612 -0.504 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.364 5.550 -1.797 1.00 0.00 H new ATOM 491 N GLN A 35 12.204 9.652 3.989 1.00 0.00 N ATOM 492 CA GLN A 35 13.420 9.881 4.760 1.00 0.00 C ATOM 493 C GLN A 35 13.259 9.377 6.192 1.00 0.00 C ATOM 494 O GLN A 35 13.949 8.449 6.614 1.00 0.00 O ATOM 495 CB GLN A 35 13.772 11.369 4.769 1.00 0.00 C ATOM 496 CG GLN A 35 15.222 11.649 5.127 1.00 0.00 C ATOM 497 CD GLN A 35 15.588 13.113 4.977 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.468 13.468 4.193 1.00 0.00 O ATOM 499 NE2 GLN A 35 14.912 13.972 5.732 1.00 0.00 N ATOM 0 H GLN A 35 11.738 10.503 3.672 1.00 0.00 H new ATOM 0 HA GLN A 35 14.230 9.326 4.286 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.562 11.790 3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.125 11.883 5.480 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.405 11.336 6.155 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.872 11.049 4.490 1.00 0.00 H new ATOM 0 HE21 GLN A 35 14.190 13.633 6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 35 15.115 14.970 5.675 1.00 0.00 H new ATOM 508 N ASP A 36 12.345 9.994 6.931 1.00 0.00 N ATOM 509 CA ASP A 36 12.093 9.607 8.315 1.00 0.00 C ATOM 510 C ASP A 36 10.813 8.784 8.424 1.00 0.00 C ATOM 511 O ASP A 36 10.842 7.626 8.844 1.00 0.00 O ATOM 512 CB ASP A 36 11.993 10.848 9.203 1.00 0.00 C ATOM 513 CG ASP A 36 13.343 11.297 9.725 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.176 10.423 10.048 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.569 12.522 9.810 1.00 0.00 O ATOM 0 H ASP A 36 11.766 10.764 6.596 1.00 0.00 H new ATOM 0 HA ASP A 36 12.928 8.994 8.653 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.537 11.660 8.637 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.333 10.637 10.045 1.00 0.00 H new ATOM 520 N PHE A 37 9.692 9.389 8.047 1.00 0.00 N ATOM 521 CA PHE A 37 8.402 8.712 8.106 1.00 0.00 C ATOM 522 C PHE A 37 8.557 7.220 7.826 1.00 0.00 C ATOM 523 O PHE A 37 8.351 6.387 8.710 1.00 0.00 O ATOM 524 CB PHE A 37 7.431 9.332 7.098 1.00 0.00 C ATOM 525 CG PHE A 37 6.715 10.544 7.623 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.409 11.713 7.889 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.349 10.513 7.851 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.754 12.830 8.372 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.687 11.627 8.333 1.00 0.00 C ATOM 530 CZ PHE A 37 5.391 12.787 8.595 1.00 0.00 C ATOM 0 H PHE A 37 9.651 10.346 7.698 1.00 0.00 H new ATOM 0 HA PHE A 37 8.001 8.836 9.112 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.981 9.606 6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.695 8.583 6.807 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.474 11.752 7.717 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.795 9.608 7.650 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.307 13.735 8.575 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.621 11.591 8.505 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.877 13.658 8.973 1.00 0.00 H new ATOM 540 N LEU A 38 8.921 6.890 6.592 1.00 0.00 N ATOM 541 CA LEU A 38 9.104 5.498 6.196 1.00 0.00 C ATOM 542 C LEU A 38 10.414 5.316 5.435 1.00 0.00 C ATOM 543 O LEU A 38 10.488 5.510 4.221 1.00 0.00 O ATOM 544 CB LEU A 38 7.930 5.035 5.330 1.00 0.00 C ATOM 545 CG LEU A 38 6.537 5.224 5.932 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.495 5.360 4.833 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.193 4.066 6.857 1.00 0.00 C ATOM 0 H LEU A 38 9.095 7.567 5.849 1.00 0.00 H new ATOM 0 HA LEU A 38 9.143 4.891 7.100 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.970 5.571 4.382 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.066 3.977 5.104 1.00 0.00 H new ATOM 0 HG LEU A 38 6.538 6.142 6.519 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.510 5.494 5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.732 6.224 4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.495 4.460 4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.198 4.218 7.276 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.211 3.133 6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.923 4.016 7.665 1.00 0.00 H new ATOM 559 N PRO A 39 11.473 4.934 6.163 1.00 0.00 N ATOM 560 CA PRO A 39 12.799 4.714 5.578 1.00 0.00 C ATOM 561 C PRO A 39 12.842 3.478 4.686 1.00 0.00 C ATOM 562 O PRO A 39 13.445 3.496 3.612 1.00 0.00 O ATOM 563 CB PRO A 39 13.700 4.523 6.800 1.00 0.00 C ATOM 564 CG PRO A 39 12.788 4.030 7.869 1.00 0.00 C ATOM 565 CD PRO A 39 11.458 4.685 7.615 1.00 0.00 C ATOM 0 HA PRO A 39 13.101 5.540 4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.496 3.806 6.597 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.179 5.458 7.089 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.700 2.944 7.837 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.168 4.290 8.857 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.630 4.038 7.903 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.351 5.611 8.181 1.00 0.00 H new ATOM 573 N TRP A 40 12.199 2.408 5.136 1.00 0.00 N ATOM 574 CA TRP A 40 12.163 1.162 4.378 1.00 0.00 C ATOM 575 C TRP A 40 11.353 1.328 3.098 1.00 0.00 C ATOM 576 O TRP A 40 11.777 0.903 2.023 1.00 0.00 O ATOM 577 CB TRP A 40 11.571 0.039 5.231 1.00 0.00 C ATOM 578 CG TRP A 40 10.216 0.364 5.782 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.014 0.197 5.155 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.924 0.913 7.072 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.992 0.610 5.977 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.525 1.052 7.159 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.708 1.299 8.163 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.897 1.562 8.292 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.084 1.805 9.286 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.689 1.932 9.345 1.00 0.00 C ATOM 0 H TRP A 40 11.695 2.377 6.022 1.00 0.00 H new ATOM 0 HA TRP A 40 13.186 0.900 4.107 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.503 -0.867 4.629 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.249 -0.177 6.057 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.885 -0.201 4.159 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.999 0.590 5.745 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.783 1.203 8.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.823 1.662 8.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.681 2.108 10.134 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.231 2.329 10.239 1.00 0.00 H new ATOM 597 N LYS A 41 10.183 1.946 3.218 1.00 0.00 N ATOM 598 CA LYS A 41 9.314 2.170 2.070 1.00 0.00 C ATOM 599 C LYS A 41 10.055 2.909 0.961 1.00 0.00 C ATOM 600 O LYS A 41 10.817 3.839 1.225 1.00 0.00 O ATOM 601 CB LYS A 41 8.075 2.965 2.489 1.00 0.00 C ATOM 602 CG LYS A 41 7.026 2.128 3.201 1.00 0.00 C ATOM 603 CD LYS A 41 6.379 1.127 2.259 1.00 0.00 C ATOM 604 CE LYS A 41 5.341 0.278 2.976 1.00 0.00 C ATOM 605 NZ LYS A 41 5.942 -0.942 3.580 1.00 0.00 N ATOM 0 H LYS A 41 9.815 2.301 4.100 1.00 0.00 H new ATOM 0 HA LYS A 41 9.002 1.198 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.382 3.781 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.627 3.417 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.486 1.599 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.261 2.781 3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.908 1.657 1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.145 0.481 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.863 0.871 3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.561 -0.012 2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.268 -1.366 4.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.163 -1.628 2.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.816 -0.686 4.083 1.00 0.00 H new ATOM 619 N SER A 42 9.825 2.492 -0.280 1.00 0.00 N ATOM 620 CA SER A 42 10.473 3.114 -1.428 1.00 0.00 C ATOM 621 C SER A 42 9.930 4.520 -1.663 1.00 0.00 C ATOM 622 O SER A 42 8.883 4.890 -1.130 1.00 0.00 O ATOM 623 CB SER A 42 10.267 2.259 -2.681 1.00 0.00 C ATOM 624 OG SER A 42 11.310 1.311 -2.829 1.00 0.00 O ATOM 0 H SER A 42 9.194 1.726 -0.516 1.00 0.00 H new ATOM 0 HA SER A 42 11.540 3.186 -1.217 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.309 1.743 -2.620 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.228 2.901 -3.561 1.00 0.00 H new ATOM 0 HG SER A 42 11.154 0.776 -3.635 1.00 0.00 H new ATOM 630 N LEU A 43 10.649 5.298 -2.464 1.00 0.00 N ATOM 631 CA LEU A 43 10.240 6.664 -2.771 1.00 0.00 C ATOM 632 C LEU A 43 8.991 6.676 -3.646 1.00 0.00 C ATOM 633 O LEU A 43 7.930 7.142 -3.228 1.00 0.00 O ATOM 634 CB LEU A 43 11.376 7.412 -3.473 1.00 0.00 C ATOM 635 CG LEU A 43 11.035 8.806 -4.001 1.00 0.00 C ATOM 636 CD1 LEU A 43 11.188 9.846 -2.903 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.917 9.153 -5.193 1.00 0.00 C ATOM 0 H LEU A 43 11.518 5.007 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 43 10.007 7.167 -1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.209 7.503 -2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.723 6.804 -4.308 1.00 0.00 H new ATOM 0 HG LEU A 43 9.996 8.806 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.941 10.831 -3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.516 9.607 -2.079 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.217 9.847 -2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.662 10.148 -5.557 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.963 9.135 -4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.758 8.424 -5.988 1.00 0.00 H new ATOM 649 N THR A 44 9.123 6.159 -4.864 1.00 0.00 N ATOM 650 CA THR A 44 8.006 6.109 -5.798 1.00 0.00 C ATOM 651 C THR A 44 6.848 5.298 -5.227 1.00 0.00 C ATOM 652 O THR A 44 5.697 5.729 -5.267 1.00 0.00 O ATOM 653 CB THR A 44 8.429 5.499 -7.147 1.00 0.00 C ATOM 654 OG1 THR A 44 9.809 5.782 -7.403 1.00 0.00 O ATOM 655 CG2 THR A 44 7.575 6.047 -8.282 1.00 0.00 C ATOM 0 H THR A 44 9.993 5.769 -5.226 1.00 0.00 H new ATOM 0 HA THR A 44 7.682 7.137 -5.958 1.00 0.00 H new ATOM 0 HB THR A 44 8.284 4.420 -7.092 1.00 0.00 H new ATOM 0 HG1 THR A 44 10.070 5.389 -8.262 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.893 5.601 -9.224 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.528 5.803 -8.100 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.692 7.129 -8.335 1.00 0.00 H new ATOM 663 N SER A 45 7.162 4.120 -4.697 1.00 0.00 N ATOM 664 CA SER A 45 6.147 3.246 -4.120 1.00 0.00 C ATOM 665 C SER A 45 5.138 4.050 -3.305 1.00 0.00 C ATOM 666 O SER A 45 3.931 3.816 -3.384 1.00 0.00 O ATOM 667 CB SER A 45 6.800 2.182 -3.237 1.00 0.00 C ATOM 668 OG SER A 45 5.905 1.115 -2.977 1.00 0.00 O ATOM 0 H SER A 45 8.111 3.749 -4.655 1.00 0.00 H new ATOM 0 HA SER A 45 5.620 2.755 -4.938 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.695 1.799 -3.726 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.118 2.631 -2.296 1.00 0.00 H new ATOM 0 HG SER A 45 6.347 0.448 -2.412 1.00 0.00 H new ATOM 674 N ILE A 46 5.641 4.998 -2.521 1.00 0.00 N ATOM 675 CA ILE A 46 4.785 5.837 -1.692 1.00 0.00 C ATOM 676 C ILE A 46 3.999 6.830 -2.542 1.00 0.00 C ATOM 677 O ILE A 46 2.885 7.218 -2.191 1.00 0.00 O ATOM 678 CB ILE A 46 5.603 6.612 -0.642 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.323 5.640 0.294 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.700 7.547 0.148 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.550 6.231 0.952 1.00 0.00 C ATOM 0 H ILE A 46 6.637 5.204 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 46 4.090 5.171 -1.180 1.00 0.00 H new ATOM 0 HB ILE A 46 6.353 7.213 -1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.629 5.312 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.614 4.754 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.293 8.088 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.229 8.258 -0.531 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.930 6.966 0.656 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.009 5.486 1.601 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.264 6.534 0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.263 7.100 1.544 1.00 0.00 H new ATOM 693 N ILE A 47 4.587 7.238 -3.663 1.00 0.00 N ATOM 694 CA ILE A 47 3.941 8.184 -4.564 1.00 0.00 C ATOM 695 C ILE A 47 2.667 7.593 -5.159 1.00 0.00 C ATOM 696 O ILE A 47 1.585 8.162 -5.021 1.00 0.00 O ATOM 697 CB ILE A 47 4.883 8.602 -5.709 1.00 0.00 C ATOM 698 CG1 ILE A 47 6.008 9.491 -5.174 1.00 0.00 C ATOM 699 CG2 ILE A 47 4.103 9.325 -6.797 1.00 0.00 C ATOM 700 CD1 ILE A 47 7.153 9.668 -6.147 1.00 0.00 C ATOM 0 H ILE A 47 5.510 6.928 -3.968 1.00 0.00 H new ATOM 0 HA ILE A 47 3.689 9.064 -3.972 1.00 0.00 H new ATOM 0 HB ILE A 47 5.328 7.705 -6.141 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.599 10.470 -4.925 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.391 9.061 -4.249 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.781 9.615 -7.600 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.333 8.663 -7.194 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.635 10.216 -6.378 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.913 10.309 -5.701 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.588 8.696 -6.378 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.784 10.127 -7.064 1.00 0.00 H new ATOM 712 N GLU A 48 2.804 6.447 -5.818 1.00 0.00 N ATOM 713 CA GLU A 48 1.663 5.778 -6.433 1.00 0.00 C ATOM 714 C GLU A 48 0.460 5.783 -5.494 1.00 0.00 C ATOM 715 O GLU A 48 -0.685 5.889 -5.935 1.00 0.00 O ATOM 716 CB GLU A 48 2.027 4.340 -6.808 1.00 0.00 C ATOM 717 CG GLU A 48 2.708 4.218 -8.160 1.00 0.00 C ATOM 718 CD GLU A 48 1.722 4.013 -9.294 1.00 0.00 C ATOM 719 OE1 GLU A 48 0.732 3.279 -9.092 1.00 0.00 O ATOM 720 OE2 GLU A 48 1.939 4.587 -10.381 1.00 0.00 O ATOM 0 H GLU A 48 3.693 5.962 -5.940 1.00 0.00 H new ATOM 0 HA GLU A 48 1.398 6.324 -7.338 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.684 3.929 -6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.121 3.734 -6.811 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.293 5.118 -8.350 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.407 3.382 -8.136 1.00 0.00 H new ATOM 727 N TYR A 49 0.729 5.666 -4.198 1.00 0.00 N ATOM 728 CA TYR A 49 -0.332 5.652 -3.197 1.00 0.00 C ATOM 729 C TYR A 49 -1.064 6.990 -3.161 1.00 0.00 C ATOM 730 O TYR A 49 -2.280 7.040 -2.967 1.00 0.00 O ATOM 731 CB TYR A 49 0.247 5.338 -1.816 1.00 0.00 C ATOM 732 CG TYR A 49 -0.719 4.615 -0.905 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.837 5.261 -0.392 1.00 0.00 C ATOM 734 CD2 TYR A 49 -0.514 3.286 -0.556 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.723 4.605 0.441 1.00 0.00 C ATOM 736 CE2 TYR A 49 -1.394 2.621 0.275 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.497 3.285 0.771 1.00 0.00 C ATOM 738 OH TYR A 49 -3.376 2.627 1.601 1.00 0.00 O ATOM 0 H TYR A 49 1.671 5.580 -3.816 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.046 4.875 -3.471 1.00 0.00 H new ATOM 0 HB2 TYR A 49 1.144 4.730 -1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.555 6.269 -1.340 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.017 6.294 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.349 2.764 -0.941 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.587 5.123 0.831 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.220 1.587 0.535 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.073 1.704 1.733 1.00 0.00 H new ATOM 748 N TYR A 50 -0.316 8.071 -3.350 1.00 0.00 N ATOM 749 CA TYR A 50 -0.894 9.411 -3.338 1.00 0.00 C ATOM 750 C TYR A 50 -1.942 9.562 -4.436 1.00 0.00 C ATOM 751 O TYR A 50 -2.985 10.184 -4.233 1.00 0.00 O ATOM 752 CB TYR A 50 0.202 10.462 -3.518 1.00 0.00 C ATOM 753 CG TYR A 50 -0.321 11.818 -3.933 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.432 12.376 -3.313 1.00 0.00 C ATOM 755 CD2 TYR A 50 0.294 12.541 -4.949 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.914 13.615 -3.691 1.00 0.00 C ATOM 757 CE2 TYR A 50 -0.180 13.781 -5.332 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.285 14.312 -4.699 1.00 0.00 C ATOM 759 OH TYR A 50 -1.762 15.547 -5.080 1.00 0.00 O ATOM 0 H TYR A 50 0.691 8.047 -3.513 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.379 9.561 -2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.752 10.565 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.911 10.111 -4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.927 11.832 -2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.157 12.126 -5.448 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.779 14.034 -3.199 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.311 14.331 -6.121 1.00 0.00 H new ATOM 0 HH TYR A 50 -1.205 15.904 -5.803 1.00 0.00 H new