USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 17 ASN : amide:sc= 0.156 K(o=0.16,f=-9!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.589 F(o=-1.4,f=-0.59) USER MOD Single : A 21 GLN : amide:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 118:sc= 0.675 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.091) USER MOD Single : A 33 GLN : amide:sc= -0.359 X(o=-0.36,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 174:sc= 0.965 (180deg=0.935) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0176) USER MOD Single : A 47 CYS SG : rot -40:sc= 0.334 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.262 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -1.976 -2.051 -3.515 1.00 0.00 N ATOM 161 CA GLN A 11 -1.007 -1.116 -2.964 1.00 0.00 C ATOM 162 C GLN A 11 -1.705 -0.108 -2.061 1.00 0.00 C ATOM 163 O GLN A 11 -2.729 0.477 -2.429 1.00 0.00 O ATOM 164 CB GLN A 11 -0.269 -0.416 -4.105 1.00 0.00 C ATOM 165 CG GLN A 11 0.678 -1.330 -4.844 1.00 0.00 C ATOM 166 CD GLN A 11 1.357 -0.645 -6.012 1.00 0.00 C ATOM 167 OE1 GLN A 11 2.418 -0.036 -5.850 1.00 0.00 O ATOM 168 NE2 GLN A 11 0.761 -0.739 -7.175 1.00 0.00 N ATOM 0 HA GLN A 11 -0.279 -1.658 -2.360 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.998 -0.012 -4.808 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.290 0.430 -3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.436 -1.697 -4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.129 -2.199 -5.206 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.116 -1.254 -7.259 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.174 -0.297 -7.997 1.00 0.00 H new ATOM 177 N PHE A 12 -1.128 0.105 -0.883 1.00 0.00 N ATOM 178 CA PHE A 12 -1.712 0.984 0.106 1.00 0.00 C ATOM 179 C PHE A 12 -0.743 2.071 0.532 1.00 0.00 C ATOM 180 O PHE A 12 0.467 2.000 0.322 1.00 0.00 O ATOM 181 CB PHE A 12 -2.132 0.195 1.345 1.00 0.00 C ATOM 182 CG PHE A 12 -3.435 -0.549 1.224 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.639 0.135 1.237 1.00 0.00 C ATOM 184 CD2 PHE A 12 -3.457 -1.926 1.107 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.837 -0.542 1.138 1.00 0.00 C ATOM 186 CE2 PHE A 12 -4.646 -2.603 1.012 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.840 -1.920 1.028 1.00 0.00 C ATOM 0 H PHE A 12 -0.250 -0.326 -0.595 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.583 1.447 -0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.345 -0.520 1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.203 0.884 2.187 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.640 1.211 1.326 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.527 -2.475 1.090 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.769 0.003 1.146 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.645 -3.679 0.924 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.774 -2.457 0.955 1.00 0.00 H new ATOM 197 N GLN A 13 -1.305 3.079 1.168 1.00 0.00 N ATOM 198 CA GLN A 13 -0.552 4.144 1.755 1.00 0.00 C ATOM 199 C GLN A 13 -1.178 4.491 3.075 1.00 0.00 C ATOM 200 O GLN A 13 -2.399 4.323 3.247 1.00 0.00 O ATOM 201 CB GLN A 13 -0.496 5.372 0.822 1.00 0.00 C ATOM 202 CG GLN A 13 -1.871 5.933 0.482 1.00 0.00 C ATOM 203 CD GLN A 13 -1.797 7.119 -0.471 1.00 0.00 C ATOM 204 OE1 GLN A 13 -0.897 7.213 -1.309 1.00 0.00 O ATOM 205 NE2 GLN A 13 -2.742 8.034 -0.356 1.00 0.00 N ATOM 0 H GLN A 13 -2.314 3.173 1.288 1.00 0.00 H new ATOM 0 HA GLN A 13 0.478 3.823 1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.100 6.152 1.295 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.014 5.096 -0.101 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.480 5.148 0.033 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.372 6.239 1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.473 7.927 0.348 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.741 8.848 -0.971 1.00 0.00 H new ATOM 214 N VAL A 14 -0.390 4.933 4.030 1.00 0.00 N ATOM 215 CA VAL A 14 -0.915 5.254 5.342 1.00 0.00 C ATOM 216 C VAL A 14 -1.329 6.712 5.366 1.00 0.00 C ATOM 217 O VAL A 14 -0.520 7.591 5.086 1.00 0.00 O ATOM 218 CB VAL A 14 0.135 5.009 6.453 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.484 5.287 7.812 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.680 3.593 6.378 1.00 0.00 C ATOM 0 H VAL A 14 0.614 5.079 3.925 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.770 4.606 5.534 1.00 0.00 H new ATOM 0 HB VAL A 14 0.973 5.690 6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.258 5.114 8.592 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.819 6.323 7.854 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.335 4.624 7.967 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.416 3.444 7.168 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.136 2.882 6.504 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.152 3.436 5.408 1.00 0.00 H new ATOM 230 N VAL A 15 -2.583 6.958 5.661 1.00 0.00 N ATOM 231 CA VAL A 15 -3.099 8.317 5.675 1.00 0.00 C ATOM 232 C VAL A 15 -3.527 8.714 7.076 1.00 0.00 C ATOM 233 O VAL A 15 -3.953 7.890 7.875 1.00 0.00 O ATOM 234 CB VAL A 15 -4.270 8.492 4.691 1.00 0.00 C ATOM 235 CG1 VAL A 15 -3.774 8.428 3.267 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.358 7.471 4.950 1.00 0.00 C ATOM 0 H VAL A 15 -3.269 6.240 5.895 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.291 8.974 5.353 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.710 9.477 4.849 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.614 8.553 2.583 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.047 9.223 3.099 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.302 7.462 3.089 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.172 7.619 4.240 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.951 6.467 4.831 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.736 7.591 5.965 1.00 0.00 H new ATOM 246 N VAL A 16 -3.378 9.991 7.367 1.00 0.00 N ATOM 247 CA VAL A 16 -3.759 10.540 8.660 1.00 0.00 C ATOM 248 C VAL A 16 -4.610 11.789 8.442 1.00 0.00 C ATOM 249 O VAL A 16 -4.325 12.602 7.557 1.00 0.00 O ATOM 250 CB VAL A 16 -2.518 10.876 9.530 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.679 11.980 8.910 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.910 11.252 10.945 1.00 0.00 C ATOM 0 H VAL A 16 -2.991 10.678 6.719 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.336 9.788 9.199 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.914 9.970 9.572 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.820 12.186 9.548 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.332 11.664 7.926 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.282 12.883 8.810 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.014 11.480 11.522 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.560 12.127 10.922 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.439 10.420 11.409 1.00 0.00 H new ATOM 262 N ASN A 17 -5.664 11.921 9.208 1.00 0.00 N ATOM 263 CA ASN A 17 -6.551 13.076 9.108 1.00 0.00 C ATOM 264 C ASN A 17 -5.995 14.232 9.953 1.00 0.00 C ATOM 265 O ASN A 17 -5.008 14.054 10.654 1.00 0.00 O ATOM 266 CB ASN A 17 -7.960 12.688 9.591 1.00 0.00 C ATOM 267 CG ASN A 17 -9.066 13.585 9.061 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.905 14.788 8.895 1.00 0.00 O ATOM 269 ND2 ASN A 17 -10.223 13.000 8.788 1.00 0.00 N ATOM 0 H ASN A 17 -5.939 11.241 9.917 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.611 13.400 8.069 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.165 11.660 9.291 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.978 12.712 10.681 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.003 13.553 8.432 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.334 11.997 8.934 1.00 0.00 H new ATOM 276 N HIS A 18 -6.633 15.400 9.912 1.00 0.00 N ATOM 277 CA HIS A 18 -6.205 16.540 10.715 1.00 0.00 C ATOM 278 C HIS A 18 -6.521 16.257 12.186 1.00 0.00 C ATOM 279 O HIS A 18 -6.189 17.047 13.072 1.00 0.00 O ATOM 280 CB HIS A 18 -6.900 17.833 10.261 1.00 0.00 C ATOM 281 CG HIS A 18 -6.593 18.245 8.859 1.00 0.00 C ATOM 282 ND1 HIS A 18 -5.410 18.565 8.277 1.00 0.00 N flip ATOM 283 CD2 HIS A 18 -7.543 18.409 7.884 1.00 0.00 C flip ATOM 284 CE1 HIS A 18 -5.687 18.907 6.980 1.00 0.00 C flip ATOM 285 NE2 HIS A 18 -6.979 18.801 6.778 1.00 0.00 N flip ATOM 0 H HIS A 18 -7.450 15.580 9.329 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.132 16.681 10.586 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.978 17.705 10.360 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.612 18.640 10.934 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.491 18.553 8.720 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.601 18.238 8.014 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.960 19.214 6.243 1.00 0.00 H new ATOM 294 N GLU A 19 -7.177 15.124 12.433 1.00 0.00 N ATOM 295 CA GLU A 19 -7.483 14.678 13.780 1.00 0.00 C ATOM 296 C GLU A 19 -6.417 13.695 14.219 1.00 0.00 C ATOM 297 O GLU A 19 -6.544 13.041 15.243 1.00 0.00 O ATOM 298 CB GLU A 19 -8.874 14.015 13.808 1.00 0.00 C ATOM 299 CG GLU A 19 -9.993 14.955 13.364 1.00 0.00 C ATOM 300 CD GLU A 19 -11.247 14.218 12.983 1.00 0.00 C ATOM 301 OE1 GLU A 19 -12.042 13.868 13.883 1.00 0.00 O ATOM 302 OE2 GLU A 19 -11.469 13.968 11.778 1.00 0.00 O ATOM 0 H GLU A 19 -7.508 14.494 11.702 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.496 15.528 14.463 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.865 13.138 13.161 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.082 13.663 14.818 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.217 15.654 14.170 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.651 15.546 12.515 1.00 0.00 H new ATOM 309 N GLU A 20 -5.392 13.584 13.387 1.00 0.00 N ATOM 310 CA GLU A 20 -4.254 12.726 13.619 1.00 0.00 C ATOM 311 C GLU A 20 -4.647 11.263 13.852 1.00 0.00 C ATOM 312 O GLU A 20 -3.940 10.511 14.538 1.00 0.00 O ATOM 313 CB GLU A 20 -3.410 13.276 14.760 1.00 0.00 C ATOM 314 CG GLU A 20 -2.707 14.582 14.397 1.00 0.00 C ATOM 315 CD GLU A 20 -1.961 15.200 15.552 1.00 0.00 C ATOM 316 OE1 GLU A 20 -2.593 15.894 16.372 1.00 0.00 O ATOM 317 OE2 GLU A 20 -0.739 14.985 15.649 1.00 0.00 O ATOM 0 H GLU A 20 -5.333 14.104 12.511 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.653 12.725 12.710 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.046 13.440 15.630 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.664 12.534 15.045 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.009 14.396 13.581 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.446 15.294 14.028 1.00 0.00 H new ATOM 324 N GLN A 21 -5.755 10.864 13.256 1.00 0.00 N ATOM 325 CA GLN A 21 -6.162 9.469 13.243 1.00 0.00 C ATOM 326 C GLN A 21 -5.675 8.803 11.958 1.00 0.00 C ATOM 327 O GLN A 21 -5.741 9.399 10.870 1.00 0.00 O ATOM 328 CB GLN A 21 -7.692 9.343 13.368 1.00 0.00 C ATOM 329 CG GLN A 21 -8.454 10.148 12.329 1.00 0.00 C ATOM 330 CD GLN A 21 -9.958 9.962 12.437 1.00 0.00 C ATOM 331 OE1 GLN A 21 -10.535 9.078 11.800 1.00 0.00 O ATOM 332 NE2 GLN A 21 -10.599 10.783 13.239 1.00 0.00 N ATOM 0 H GLN A 21 -6.395 11.492 12.770 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.713 8.965 14.099 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.971 8.293 13.278 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.995 9.669 14.363 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.213 11.205 12.444 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.125 9.853 11.333 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.086 11.502 13.749 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.610 10.701 13.351 1.00 0.00 H new ATOM 341 N TYR A 22 -5.183 7.576 12.085 1.00 0.00 N ATOM 342 CA TYR A 22 -4.561 6.876 10.973 1.00 0.00 C ATOM 343 C TYR A 22 -5.546 5.904 10.331 1.00 0.00 C ATOM 344 O TYR A 22 -6.465 5.403 10.981 1.00 0.00 O ATOM 345 CB TYR A 22 -3.337 6.092 11.452 1.00 0.00 C ATOM 346 CG TYR A 22 -2.304 6.933 12.174 1.00 0.00 C ATOM 347 CD1 TYR A 22 -1.313 7.616 11.482 1.00 0.00 C ATOM 348 CD2 TYR A 22 -2.306 7.021 13.555 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.354 8.375 12.142 1.00 0.00 C ATOM 350 CE2 TYR A 22 -1.363 7.775 14.219 1.00 0.00 C ATOM 351 CZ TYR A 22 -0.399 8.452 13.520 1.00 0.00 C ATOM 352 OH TYR A 22 0.540 9.201 14.191 1.00 0.00 O ATOM 0 H TYR A 22 -5.205 7.044 12.955 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.255 7.622 10.239 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.668 5.294 12.116 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.865 5.616 10.592 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.287 7.556 10.404 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.058 6.491 14.121 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.413 8.895 11.587 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.384 7.833 15.297 1.00 0.00 H new ATOM 0 HH TYR A 22 0.369 9.153 15.155 1.00 0.00 H new ATOM 362 N SER A 23 -5.339 5.684 9.048 1.00 0.00 N ATOM 363 CA SER A 23 -6.067 4.669 8.295 1.00 0.00 C ATOM 364 C SER A 23 -5.237 4.221 7.099 1.00 0.00 C ATOM 365 O SER A 23 -4.204 4.807 6.802 1.00 0.00 O ATOM 366 CB SER A 23 -7.404 5.228 7.814 1.00 0.00 C ATOM 367 OG SER A 23 -8.212 5.635 8.905 1.00 0.00 O ATOM 0 H SER A 23 -4.660 6.203 8.492 1.00 0.00 H new ATOM 0 HA SER A 23 -6.254 3.814 8.945 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.229 6.076 7.151 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.929 4.471 7.232 1.00 0.00 H new ATOM 0 HG SER A 23 -8.386 6.597 8.842 1.00 0.00 H new ATOM 373 N ILE A 24 -5.676 3.179 6.397 1.00 0.00 N ATOM 374 CA ILE A 24 -4.982 2.720 5.220 1.00 0.00 C ATOM 375 C ILE A 24 -5.827 2.951 3.976 1.00 0.00 C ATOM 376 O ILE A 24 -7.007 2.594 3.936 1.00 0.00 O ATOM 377 CB ILE A 24 -4.568 1.236 5.286 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.793 0.340 5.528 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.532 1.024 6.383 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.477 -1.141 5.472 1.00 0.00 C ATOM 0 H ILE A 24 -6.511 2.643 6.632 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.065 3.307 5.170 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.126 0.960 4.329 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.219 0.576 6.503 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.555 0.570 4.783 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.249 -0.028 6.418 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.651 1.630 6.173 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.954 1.318 7.344 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.387 -1.714 5.651 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.078 -1.391 4.489 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.738 -1.385 6.236 1.00 0.00 H new ATOM 392 N TRP A 25 -5.225 3.586 2.987 1.00 0.00 N ATOM 393 CA TRP A 25 -5.915 3.969 1.776 1.00 0.00 C ATOM 394 C TRP A 25 -5.113 3.481 0.569 1.00 0.00 C ATOM 395 O TRP A 25 -3.885 3.576 0.576 1.00 0.00 O ATOM 396 CB TRP A 25 -6.063 5.489 1.743 1.00 0.00 C ATOM 397 CG TRP A 25 -7.075 5.991 0.774 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.879 6.364 -0.525 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.469 6.217 1.046 1.00 0.00 C ATOM 400 NE1 TRP A 25 -8.057 6.795 -1.073 1.00 0.00 N ATOM 401 CE2 TRP A 25 -9.044 6.729 -0.132 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.286 6.038 2.167 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.395 7.048 -0.223 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.628 6.376 2.073 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.169 6.868 0.885 1.00 0.00 C ATOM 0 H TRP A 25 -4.240 3.850 3.004 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.907 3.518 1.747 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.330 5.837 2.741 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.096 5.930 1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.933 6.325 -1.044 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.178 7.115 -2.034 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.880 5.645 3.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.817 7.426 -1.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.266 6.256 2.936 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.220 7.111 0.842 1.00 0.00 H new ATOM 416 N PRO A 26 -5.771 2.896 -0.448 1.00 0.00 N ATOM 417 CA PRO A 26 -5.079 2.431 -1.653 1.00 0.00 C ATOM 418 C PRO A 26 -4.328 3.575 -2.333 1.00 0.00 C ATOM 419 O PRO A 26 -4.858 4.680 -2.466 1.00 0.00 O ATOM 420 CB PRO A 26 -6.192 1.913 -2.555 1.00 0.00 C ATOM 421 CG PRO A 26 -7.356 1.677 -1.641 1.00 0.00 C ATOM 422 CD PRO A 26 -7.215 2.656 -0.499 1.00 0.00 C ATOM 0 HA PRO A 26 -4.333 1.669 -1.428 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.440 2.637 -3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -5.895 0.994 -3.060 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.298 1.829 -2.167 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.358 0.651 -1.273 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.771 3.575 -0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.589 2.241 0.437 1.00 0.00 H new ATOM 430 N GLU A 27 -3.100 3.306 -2.762 1.00 0.00 N ATOM 431 CA GLU A 27 -2.232 4.349 -3.280 1.00 0.00 C ATOM 432 C GLU A 27 -2.811 4.973 -4.551 1.00 0.00 C ATOM 433 O GLU A 27 -2.836 6.197 -4.705 1.00 0.00 O ATOM 434 CB GLU A 27 -0.850 3.774 -3.591 1.00 0.00 C ATOM 435 CG GLU A 27 0.143 4.832 -4.037 1.00 0.00 C ATOM 436 CD GLU A 27 1.428 4.242 -4.544 1.00 0.00 C ATOM 437 OE1 GLU A 27 2.241 3.779 -3.708 1.00 0.00 O ATOM 438 OE2 GLU A 27 1.642 4.237 -5.779 1.00 0.00 O ATOM 0 H GLU A 27 -2.686 2.374 -2.760 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.151 5.122 -2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.464 3.271 -2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.943 3.019 -4.371 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.308 5.440 -4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.358 5.498 -3.201 1.00 0.00 H new ATOM 445 N TYR A 28 -3.279 4.118 -5.451 1.00 0.00 N ATOM 446 CA TYR A 28 -3.840 4.552 -6.726 1.00 0.00 C ATOM 447 C TYR A 28 -5.167 5.274 -6.534 1.00 0.00 C ATOM 448 O TYR A 28 -5.627 5.998 -7.415 1.00 0.00 O ATOM 449 CB TYR A 28 -4.030 3.334 -7.631 1.00 0.00 C ATOM 450 CG TYR A 28 -5.073 2.346 -7.131 1.00 0.00 C ATOM 451 CD1 TYR A 28 -4.791 1.484 -6.080 1.00 0.00 C ATOM 452 CD2 TYR A 28 -6.339 2.273 -7.719 1.00 0.00 C ATOM 453 CE1 TYR A 28 -5.735 0.579 -5.623 1.00 0.00 C ATOM 454 CE2 TYR A 28 -7.280 1.377 -7.275 1.00 0.00 C ATOM 455 CZ TYR A 28 -6.976 0.535 -6.226 1.00 0.00 C ATOM 456 OH TYR A 28 -7.915 -0.351 -5.777 1.00 0.00 O ATOM 0 H TYR A 28 -3.281 3.107 -5.319 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.147 5.255 -7.189 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.316 3.675 -8.626 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.075 2.818 -7.733 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.819 1.520 -5.611 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.582 2.934 -8.538 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.503 -0.085 -4.804 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.252 1.332 -7.744 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.734 -0.255 -6.306 1.00 0.00 H new ATOM 466 N LYS A 29 -5.765 5.082 -5.373 1.00 0.00 N ATOM 467 CA LYS A 29 -7.050 5.665 -5.072 1.00 0.00 C ATOM 468 C LYS A 29 -6.863 7.087 -4.515 1.00 0.00 C ATOM 469 O LYS A 29 -5.922 7.354 -3.782 1.00 0.00 O ATOM 470 CB LYS A 29 -7.820 4.784 -4.072 1.00 0.00 C ATOM 471 CG LYS A 29 -9.279 5.164 -3.921 1.00 0.00 C ATOM 472 CD LYS A 29 -10.041 4.119 -3.132 1.00 0.00 C ATOM 473 CE LYS A 29 -10.026 2.764 -3.823 1.00 0.00 C ATOM 474 NZ LYS A 29 -10.741 2.798 -5.142 1.00 0.00 N ATOM 0 H LYS A 29 -5.372 4.520 -4.618 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.635 5.725 -5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.756 3.744 -4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.335 4.847 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.356 6.129 -3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.731 5.280 -4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.604 4.024 -2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.072 4.446 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.995 2.447 -3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.494 2.022 -3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.826 1.831 -5.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.690 3.204 -5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.203 3.383 -5.813 1.00 0.00 H new ATOM 488 N GLU A 30 -7.759 7.982 -4.890 1.00 0.00 N ATOM 489 CA GLU A 30 -7.668 9.379 -4.466 1.00 0.00 C ATOM 490 C GLU A 30 -8.207 9.555 -3.049 1.00 0.00 C ATOM 491 O GLU A 30 -9.289 9.052 -2.723 1.00 0.00 O ATOM 492 CB GLU A 30 -8.448 10.262 -5.435 1.00 0.00 C ATOM 493 CG GLU A 30 -8.420 11.737 -5.069 1.00 0.00 C ATOM 494 CD GLU A 30 -9.359 12.550 -5.935 1.00 0.00 C ATOM 495 OE1 GLU A 30 -10.570 12.589 -5.625 1.00 0.00 O ATOM 496 OE2 GLU A 30 -8.907 13.135 -6.943 1.00 0.00 O ATOM 0 H GLU A 30 -8.559 7.773 -5.487 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.619 9.674 -4.470 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.039 10.137 -6.438 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.484 9.924 -5.469 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.697 11.857 -4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.405 12.119 -5.176 1.00 0.00 H new ATOM 503 N ILE A 31 -7.436 10.229 -2.202 1.00 0.00 N ATOM 504 CA ILE A 31 -7.836 10.490 -0.828 1.00 0.00 C ATOM 505 C ILE A 31 -8.737 11.709 -0.758 1.00 0.00 C ATOM 506 O ILE A 31 -8.562 12.661 -1.534 1.00 0.00 O ATOM 507 CB ILE A 31 -6.613 10.700 0.099 1.00 0.00 C ATOM 508 CG1 ILE A 31 -5.688 11.782 -0.462 1.00 0.00 C ATOM 509 CG2 ILE A 31 -5.871 9.404 0.314 1.00 0.00 C ATOM 510 CD1 ILE A 31 -4.495 12.105 0.432 1.00 0.00 C ATOM 0 H ILE A 31 -6.521 10.607 -2.449 1.00 0.00 H new ATOM 0 HA ILE A 31 -8.380 9.612 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.975 11.039 1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.322 11.462 -1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.266 12.692 -0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.017 9.578 0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.538 8.675 0.774 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.522 9.021 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.889 12.881 -0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.851 12.457 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.892 11.208 0.572 1.00 0.00 H new ATOM 522 N PRO A 32 -9.717 11.699 0.141 1.00 0.00 N ATOM 523 CA PRO A 32 -10.565 12.865 0.380 1.00 0.00 C ATOM 524 C PRO A 32 -9.766 13.990 1.009 1.00 0.00 C ATOM 525 O PRO A 32 -8.758 13.746 1.683 1.00 0.00 O ATOM 526 CB PRO A 32 -11.635 12.351 1.355 1.00 0.00 C ATOM 527 CG PRO A 32 -11.500 10.866 1.379 1.00 0.00 C ATOM 528 CD PRO A 32 -10.069 10.567 1.005 1.00 0.00 C ATOM 0 HA PRO A 32 -10.991 13.270 -0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.488 12.771 2.350 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.632 12.646 1.029 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.735 10.470 2.367 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -12.191 10.401 0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -9.424 10.512 1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.978 9.615 0.482 1.00 0.00 H new ATOM 536 N GLN A 33 -10.213 15.230 0.834 1.00 0.00 N ATOM 537 CA GLN A 33 -9.488 16.342 1.397 1.00 0.00 C ATOM 538 C GLN A 33 -9.715 16.385 2.905 1.00 0.00 C ATOM 539 O GLN A 33 -10.852 16.403 3.387 1.00 0.00 O ATOM 540 CB GLN A 33 -9.898 17.679 0.756 1.00 0.00 C ATOM 541 CG GLN A 33 -9.037 18.832 1.240 1.00 0.00 C ATOM 542 CD GLN A 33 -9.139 20.069 0.391 1.00 0.00 C ATOM 543 OE1 GLN A 33 -8.168 20.810 0.251 1.00 0.00 O ATOM 544 NE2 GLN A 33 -10.315 20.325 -0.138 1.00 0.00 N ATOM 0 H GLN A 33 -11.056 15.478 0.317 1.00 0.00 H new ATOM 0 HA GLN A 33 -8.428 16.196 1.188 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -9.821 17.600 -0.328 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -10.943 17.886 0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.322 19.081 2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -7.997 18.508 1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.091 19.679 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -10.452 21.170 -0.693 1.00 0.00 H new ATOM 553 N GLY A 34 -8.617 16.377 3.637 1.00 0.00 N ATOM 554 CA GLY A 34 -8.691 16.268 5.068 1.00 0.00 C ATOM 555 C GLY A 34 -7.742 15.202 5.550 1.00 0.00 C ATOM 556 O GLY A 34 -7.233 15.262 6.671 1.00 0.00 O ATOM 0 H GLY A 34 -7.672 16.445 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.442 17.224 5.528 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.709 16.025 5.371 1.00 0.00 H new ATOM 560 N TRP A 35 -7.473 14.237 4.663 1.00 0.00 N ATOM 561 CA TRP A 35 -6.526 13.182 4.934 1.00 0.00 C ATOM 562 C TRP A 35 -5.220 13.470 4.209 1.00 0.00 C ATOM 563 O TRP A 35 -5.229 14.105 3.148 1.00 0.00 O ATOM 564 CB TRP A 35 -7.097 11.828 4.489 1.00 0.00 C ATOM 565 CG TRP A 35 -8.260 11.355 5.312 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.568 11.706 5.149 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.218 10.455 6.418 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.348 11.078 6.086 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.542 10.310 6.880 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.203 9.762 7.069 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.870 9.492 7.965 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.524 8.955 8.139 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.846 8.821 8.574 1.00 0.00 C ATOM 0 H TRP A 35 -7.911 14.177 3.744 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.336 13.139 6.006 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.409 11.902 3.447 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.306 11.080 4.533 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.936 12.381 4.391 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.360 11.169 6.176 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.178 9.855 6.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.889 9.394 8.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.740 8.416 8.651 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.063 8.173 9.410 1.00 0.00 H new ATOM 584 N ARG A 36 -4.125 13.017 4.768 1.00 0.00 N ATOM 585 CA ARG A 36 -2.816 13.266 4.163 1.00 0.00 C ATOM 586 C ARG A 36 -1.920 12.045 4.315 1.00 0.00 C ATOM 587 O ARG A 36 -2.211 11.177 5.139 1.00 0.00 O ATOM 588 CB ARG A 36 -2.141 14.484 4.808 1.00 0.00 C ATOM 589 CG ARG A 36 -1.948 14.358 6.307 1.00 0.00 C ATOM 590 CD ARG A 36 -1.375 15.614 6.922 1.00 0.00 C ATOM 591 NE ARG A 36 -1.263 15.521 8.368 1.00 0.00 N ATOM 592 CZ ARG A 36 -1.455 16.536 9.202 1.00 0.00 C ATOM 593 NH1 ARG A 36 -1.721 17.752 8.720 1.00 0.00 N ATOM 594 NH2 ARG A 36 -1.347 16.347 10.501 1.00 0.00 N ATOM 0 H ARG A 36 -4.101 12.477 5.633 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.968 13.469 3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.170 14.640 4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.741 15.371 4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.905 14.131 6.776 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.284 13.519 6.516 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.391 15.808 6.496 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.007 16.463 6.663 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.021 14.615 8.769 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.777 17.900 7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.869 18.533 9.359 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.116 15.422 10.864 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.494 17.125 11.144 1.00 0.00 H new ATOM 608 N ALA A 37 -0.885 11.972 3.532 1.00 0.00 N ATOM 609 CA ALA A 37 0.059 10.884 3.606 1.00 0.00 C ATOM 610 C ALA A 37 0.846 10.949 4.918 1.00 0.00 C ATOM 611 O ALA A 37 1.608 11.883 5.151 1.00 0.00 O ATOM 612 CB ALA A 37 1.002 10.905 2.397 1.00 0.00 C ATOM 0 H ALA A 37 -0.666 12.667 2.818 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.492 9.943 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.707 10.077 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.421 10.806 1.480 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.550 11.847 2.379 1.00 0.00 H new ATOM 618 N ALA A 38 0.647 9.960 5.770 1.00 0.00 N ATOM 619 CA ALA A 38 1.264 9.918 7.084 1.00 0.00 C ATOM 620 C ALA A 38 2.774 9.691 6.981 1.00 0.00 C ATOM 621 O ALA A 38 3.549 10.454 7.501 1.00 0.00 O ATOM 622 CB ALA A 38 0.624 8.847 7.941 1.00 0.00 C ATOM 0 H ALA A 38 0.049 9.158 5.569 1.00 0.00 H new ATOM 0 HA ALA A 38 1.101 10.886 7.559 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.101 8.832 8.921 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.438 9.061 8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.748 7.876 7.462 1.00 0.00 H new ATOM 628 N GLY A 39 3.160 8.628 6.290 1.00 0.00 N ATOM 629 CA GLY A 39 4.571 8.289 6.222 1.00 0.00 C ATOM 630 C GLY A 39 4.939 7.533 4.956 1.00 0.00 C ATOM 631 O GLY A 39 5.099 8.137 3.885 1.00 0.00 O ATOM 0 H GLY A 39 2.535 8.002 5.782 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.162 9.203 6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.836 7.685 7.090 1.00 0.00 H new ATOM 635 N LYS A 40 5.051 6.222 5.073 1.00 0.00 N ATOM 636 CA LYS A 40 5.553 5.402 3.978 1.00 0.00 C ATOM 637 C LYS A 40 4.405 4.709 3.244 1.00 0.00 C ATOM 638 O LYS A 40 3.381 4.360 3.846 1.00 0.00 O ATOM 639 CB LYS A 40 6.579 4.397 4.510 1.00 0.00 C ATOM 640 CG LYS A 40 7.255 3.562 3.431 1.00 0.00 C ATOM 641 CD LYS A 40 8.534 2.901 3.943 1.00 0.00 C ATOM 642 CE LYS A 40 8.248 2.034 5.154 1.00 0.00 C ATOM 643 NZ LYS A 40 7.480 0.810 4.801 1.00 0.00 N ATOM 0 H LYS A 40 4.802 5.700 5.913 1.00 0.00 H new ATOM 0 HA LYS A 40 6.052 6.044 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.344 4.937 5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.084 3.728 5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.565 2.795 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.490 4.195 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.976 2.294 3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.265 3.667 4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.189 1.747 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.688 2.613 5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.396 0.199 5.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.531 1.079 4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.976 0.295 4.046 1.00 0.00 H new ATOM 657 N SER A 41 4.586 4.528 1.948 1.00 0.00 N ATOM 658 CA SER A 41 3.569 3.904 1.107 1.00 0.00 C ATOM 659 C SER A 41 4.150 2.800 0.212 1.00 0.00 C ATOM 660 O SER A 41 5.334 2.823 -0.135 1.00 0.00 O ATOM 661 CB SER A 41 2.916 4.995 0.257 1.00 0.00 C ATOM 662 OG SER A 41 3.886 5.837 -0.357 1.00 0.00 O ATOM 0 H SER A 41 5.431 4.805 1.449 1.00 0.00 H new ATOM 0 HA SER A 41 2.830 3.423 1.748 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.295 4.534 -0.512 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.256 5.596 0.882 1.00 0.00 H new ATOM 0 HG SER A 41 3.433 6.521 -0.893 1.00 0.00 H new ATOM 668 N GLY A 42 3.296 1.856 -0.158 1.00 0.00 N ATOM 669 CA GLY A 42 3.705 0.767 -1.023 1.00 0.00 C ATOM 670 C GLY A 42 2.646 -0.306 -1.110 1.00 0.00 C ATOM 671 O GLY A 42 1.496 -0.021 -1.420 1.00 0.00 O ATOM 0 H GLY A 42 2.318 1.825 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.914 1.154 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.632 0.333 -0.648 1.00 0.00 H new ATOM 675 N LEU A 43 3.036 -1.544 -0.852 1.00 0.00 N ATOM 676 CA LEU A 43 2.088 -2.653 -0.851 1.00 0.00 C ATOM 677 C LEU A 43 1.310 -2.698 0.465 1.00 0.00 C ATOM 678 O LEU A 43 1.605 -1.930 1.402 1.00 0.00 O ATOM 679 CB LEU A 43 2.814 -3.976 -1.080 1.00 0.00 C ATOM 680 CG LEU A 43 3.167 -4.337 -2.529 1.00 0.00 C ATOM 681 CD1 LEU A 43 1.911 -4.384 -3.383 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.157 -3.335 -3.120 1.00 0.00 C ATOM 0 H LEU A 43 3.998 -1.808 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 43 1.380 -2.497 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.737 -3.960 -0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.196 -4.776 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 43 3.635 -5.322 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.177 -4.641 -4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.229 -5.136 -2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.424 -3.409 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.389 -3.616 -4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.717 -2.338 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.072 -3.336 -2.528 1.00 0.00 H new ATOM 694 N LYS A 44 0.351 -3.608 0.549 1.00 0.00 N ATOM 695 CA LYS A 44 -0.447 -3.784 1.752 1.00 0.00 C ATOM 696 C LYS A 44 0.435 -4.074 2.953 1.00 0.00 C ATOM 697 O LYS A 44 0.272 -3.480 4.017 1.00 0.00 O ATOM 698 CB LYS A 44 -1.461 -4.919 1.525 1.00 0.00 C ATOM 699 CG LYS A 44 -2.295 -5.263 2.743 1.00 0.00 C ATOM 700 CD LYS A 44 -3.228 -6.436 2.436 1.00 0.00 C ATOM 701 CE LYS A 44 -3.932 -6.919 3.699 1.00 0.00 C ATOM 702 NZ LYS A 44 -4.778 -8.124 3.436 1.00 0.00 N ATOM 0 H LYS A 44 0.105 -4.242 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.986 -2.860 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.128 -4.637 0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.924 -5.811 1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.643 -5.518 3.578 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.880 -4.395 3.048 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.969 -6.132 1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.657 -7.255 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.190 -7.155 4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.554 -6.118 4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.240 -8.423 4.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.502 -7.892 2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.180 -8.897 3.080 1.00 0.00 H new ATOM 716 N LYS A 45 1.394 -4.977 2.762 1.00 0.00 N ATOM 717 CA LYS A 45 2.337 -5.343 3.821 1.00 0.00 C ATOM 718 C LYS A 45 3.135 -4.144 4.313 1.00 0.00 C ATOM 719 O LYS A 45 3.503 -4.064 5.483 1.00 0.00 O ATOM 720 CB LYS A 45 3.277 -6.469 3.317 1.00 0.00 C ATOM 721 CG LYS A 45 3.978 -6.200 1.987 1.00 0.00 C ATOM 722 CD LYS A 45 5.274 -5.427 2.180 1.00 0.00 C ATOM 723 CE LYS A 45 5.917 -5.034 0.854 1.00 0.00 C ATOM 724 NZ LYS A 45 6.313 -6.224 0.044 1.00 0.00 N ATOM 0 H LYS A 45 1.540 -5.471 1.882 1.00 0.00 H new ATOM 0 HA LYS A 45 1.765 -5.710 4.673 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.037 -6.650 4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.696 -7.386 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.189 -7.146 1.489 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.313 -5.637 1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.075 -4.529 2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.974 -6.033 2.755 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.220 -4.423 0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.796 -4.419 1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.791 -5.909 -0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.959 -6.822 0.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.465 -6.771 -0.207 1.00 0.00 H new ATOM 738 N ASP A 46 3.381 -3.200 3.409 1.00 0.00 N ATOM 739 CA ASP A 46 4.163 -2.025 3.720 1.00 0.00 C ATOM 740 C ASP A 46 3.460 -1.131 4.727 1.00 0.00 C ATOM 741 O ASP A 46 4.051 -0.731 5.736 1.00 0.00 O ATOM 742 CB ASP A 46 4.448 -1.229 2.435 1.00 0.00 C ATOM 743 CG ASP A 46 5.518 -0.183 2.610 1.00 0.00 C ATOM 744 OD1 ASP A 46 5.267 0.838 3.268 1.00 0.00 O ATOM 745 OD2 ASP A 46 6.636 -0.384 2.079 1.00 0.00 O ATOM 0 H ASP A 46 3.042 -3.235 2.447 1.00 0.00 H new ATOM 0 HA ASP A 46 5.100 -2.361 4.164 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.749 -1.919 1.647 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.529 -0.747 2.102 1.00 0.00 H new ATOM 750 N CYS A 47 2.194 -0.843 4.472 1.00 0.00 N ATOM 751 CA CYS A 47 1.445 0.057 5.315 1.00 0.00 C ATOM 752 C CYS A 47 1.152 -0.588 6.673 1.00 0.00 C ATOM 753 O CYS A 47 1.171 0.066 7.710 1.00 0.00 O ATOM 754 CB CYS A 47 0.135 0.483 4.625 1.00 0.00 C ATOM 755 SG CYS A 47 -1.009 -0.876 4.304 1.00 0.00 S ATOM 0 H CYS A 47 1.668 -1.223 3.685 1.00 0.00 H new ATOM 0 HA CYS A 47 2.050 0.948 5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.365 1.225 5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.377 0.970 3.680 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.343 -1.917 3.901 1.00 0.00 H new ATOM 761 N LEU A 48 0.911 -1.885 6.648 1.00 0.00 N ATOM 762 CA LEU A 48 0.635 -2.644 7.860 1.00 0.00 C ATOM 763 C LEU A 48 1.796 -2.491 8.835 1.00 0.00 C ATOM 764 O LEU A 48 1.597 -2.175 10.014 1.00 0.00 O ATOM 765 CB LEU A 48 0.424 -4.116 7.537 1.00 0.00 C ATOM 766 CG LEU A 48 -0.781 -4.423 6.622 1.00 0.00 C ATOM 767 CD1 LEU A 48 -0.944 -5.919 6.429 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.046 -3.798 7.198 1.00 0.00 C ATOM 0 H LEU A 48 0.900 -2.443 5.794 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.277 -2.256 8.314 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.327 -4.500 7.063 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.298 -4.662 8.472 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.598 -3.984 5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -1.799 -6.111 5.781 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.043 -6.327 5.971 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.107 -6.395 7.396 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.891 -4.020 6.546 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.236 -4.209 8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.918 -2.718 7.271 1.00 0.00 H new ATOM 780 N ALA A 49 3.004 -2.711 8.321 1.00 0.00 N ATOM 781 CA ALA A 49 4.216 -2.572 9.100 1.00 0.00 C ATOM 782 C ALA A 49 4.348 -1.182 9.699 1.00 0.00 C ATOM 783 O ALA A 49 4.774 -1.024 10.846 1.00 0.00 O ATOM 784 CB ALA A 49 5.415 -2.912 8.231 1.00 0.00 C ATOM 0 H ALA A 49 3.162 -2.990 7.353 1.00 0.00 H new ATOM 0 HA ALA A 49 4.171 -3.268 9.938 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.329 -2.808 8.815 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.327 -3.938 7.875 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.450 -2.234 7.378 1.00 0.00 H new ATOM 790 N TYR A 50 3.988 -0.164 8.907 1.00 0.00 N ATOM 791 CA TYR A 50 4.079 1.221 9.365 1.00 0.00 C ATOM 792 C TYR A 50 3.248 1.475 10.605 1.00 0.00 C ATOM 793 O TYR A 50 3.679 2.171 11.518 1.00 0.00 O ATOM 794 CB TYR A 50 3.652 2.171 8.230 1.00 0.00 C ATOM 795 CG TYR A 50 3.910 3.627 8.558 1.00 0.00 C ATOM 796 CD1 TYR A 50 5.178 4.180 8.369 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.882 4.436 9.037 1.00 0.00 C ATOM 798 CE1 TYR A 50 5.403 5.507 8.669 1.00 0.00 C ATOM 799 CE2 TYR A 50 3.128 5.762 9.334 1.00 0.00 C ATOM 800 CZ TYR A 50 4.378 6.307 9.161 1.00 0.00 C ATOM 801 OH TYR A 50 4.615 7.614 9.437 1.00 0.00 O ATOM 0 H TYR A 50 3.635 -0.275 7.956 1.00 0.00 H new ATOM 0 HA TYR A 50 5.118 1.412 9.635 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.190 1.907 7.319 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.591 2.032 8.025 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.983 3.569 7.988 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.893 4.026 9.176 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.386 5.929 8.520 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.326 6.381 9.708 1.00 0.00 H new ATOM 0 HH TYR A 50 3.794 8.032 9.772 1.00 0.00 H new ATOM 811 N ILE A 51 2.055 0.904 10.651 1.00 0.00 N ATOM 812 CA ILE A 51 1.172 1.052 11.808 1.00 0.00 C ATOM 813 C ILE A 51 1.769 0.336 13.026 1.00 0.00 C ATOM 814 O ILE A 51 1.602 0.776 14.159 1.00 0.00 O ATOM 815 CB ILE A 51 -0.259 0.538 11.518 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.098 1.604 10.820 1.00 0.00 C ATOM 817 CG2 ILE A 51 -0.969 0.071 12.771 1.00 0.00 C ATOM 818 CD1 ILE A 51 -0.599 2.013 9.459 1.00 0.00 C ATOM 0 H ILE A 51 1.670 0.331 9.900 1.00 0.00 H new ATOM 0 HA ILE A 51 1.091 2.117 12.026 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.147 -0.320 10.856 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.119 1.235 10.721 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.139 2.488 11.457 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.968 -0.280 12.514 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.405 -0.743 13.227 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.045 0.899 13.476 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.259 2.774 9.043 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.410 2.417 9.547 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.586 1.145 8.800 1.00 0.00 H new ATOM 830 N GLU A 52 2.437 -0.778 12.781 1.00 0.00 N ATOM 831 CA GLU A 52 3.104 -1.515 13.837 1.00 0.00 C ATOM 832 C GLU A 52 4.267 -0.727 14.442 1.00 0.00 C ATOM 833 O GLU A 52 4.549 -0.883 15.628 1.00 0.00 O ATOM 834 CB GLU A 52 3.609 -2.856 13.315 1.00 0.00 C ATOM 835 CG GLU A 52 2.485 -3.817 12.974 1.00 0.00 C ATOM 836 CD GLU A 52 2.998 -5.220 12.694 1.00 0.00 C ATOM 837 OE1 GLU A 52 3.361 -5.918 13.665 1.00 0.00 O ATOM 838 OE2 GLU A 52 3.020 -5.626 11.520 1.00 0.00 O ATOM 0 H GLU A 52 2.531 -1.193 11.854 1.00 0.00 H new ATOM 0 HA GLU A 52 2.368 -1.683 14.623 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.219 -2.688 12.427 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.256 -3.312 14.065 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.774 -3.850 13.799 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.945 -3.448 12.102 1.00 0.00 H new ATOM 845 N GLU A 53 4.931 0.075 13.606 1.00 0.00 N ATOM 846 CA GLU A 53 6.101 0.854 14.041 1.00 0.00 C ATOM 847 C GLU A 53 5.866 1.589 15.377 1.00 0.00 C ATOM 848 O GLU A 53 6.608 1.338 16.324 1.00 0.00 O ATOM 849 CB GLU A 53 6.539 1.838 12.951 1.00 0.00 C ATOM 850 CG GLU A 53 6.821 1.205 11.593 1.00 0.00 C ATOM 851 CD GLU A 53 8.118 0.430 11.575 1.00 0.00 C ATOM 852 OE1 GLU A 53 8.182 -0.651 12.220 1.00 0.00 O ATOM 853 OE2 GLU A 53 9.064 0.850 10.887 1.00 0.00 O ATOM 0 H GLU A 53 4.682 0.204 12.625 1.00 0.00 H new ATOM 0 HA GLU A 53 6.905 0.138 14.212 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.762 2.593 12.830 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.437 2.356 13.288 1.00 0.00 H new ATOM 0 HG2 GLU A 53 6.000 0.539 11.328 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.857 1.985 10.832 1.00 0.00 H new ATOM 860 N VAL A 54 4.904 2.523 15.507 1.00 0.00 N ATOM 861 CA VAL A 54 4.096 3.051 14.396 1.00 0.00 C ATOM 862 C VAL A 54 4.769 4.320 13.858 1.00 0.00 C ATOM 863 O VAL A 54 4.822 4.560 12.645 1.00 0.00 O ATOM 864 CB VAL A 54 2.650 3.375 14.850 1.00 0.00 C ATOM 865 CG1 VAL A 54 2.645 4.190 16.133 1.00 0.00 C ATOM 866 CG2 VAL A 54 1.894 4.101 13.747 1.00 0.00 C ATOM 0 H VAL A 54 4.664 2.939 16.407 1.00 0.00 H new ATOM 0 HA VAL A 54 4.035 2.292 13.616 1.00 0.00 H new ATOM 0 HB VAL A 54 2.143 2.432 15.054 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.617 4.401 16.426 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.139 3.626 16.924 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.176 5.128 15.970 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.881 4.320 14.084 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.406 5.033 13.507 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.853 3.471 12.859 1.00 0.00 H new