USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 Set 1.1: A 34 SER OG : rot 51:sc= 0.352 USER MOD Set 1.2: A 37 GLN : amide:sc= 0 X(o=0.22,f=0.53) USER MOD Set 1.3: A 44 HIS : no HD1:sc= -0.127 K(o=0.22,f=-1.7) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 95:sc= 1.22 USER MOD Single : A 27 MET CE :methyl -135:sc= -1.55 (180deg=-3.24!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 155:sc= -0.268 (180deg=-0.782) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -160:sc= 0 USER MOD Single : A 49 TYR OH : rot 25:sc= 0.817 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00137) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.660 -7.762 -0.948 1.00 0.00 N ATOM 184 CA TYR A 14 -5.669 -6.753 -1.991 1.00 0.00 C ATOM 185 C TYR A 14 -4.780 -7.243 -3.152 1.00 0.00 C ATOM 186 O TYR A 14 -4.171 -8.318 -3.090 1.00 0.00 O ATOM 187 CB TYR A 14 -5.197 -5.433 -1.364 1.00 0.00 C ATOM 188 CG TYR A 14 -3.791 -5.481 -0.797 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.704 -5.209 -1.640 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.557 -5.802 0.553 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.387 -5.360 -1.189 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.239 -5.949 1.020 1.00 0.00 C ATOM 193 CZ TYR A 14 -1.149 -5.754 0.145 1.00 0.00 C ATOM 194 OH TYR A 14 0.116 -5.950 0.597 1.00 0.00 O ATOM 0 HA TYR A 14 -6.661 -6.582 -2.408 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.246 -4.648 -2.118 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.888 -5.154 -0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.885 -4.878 -2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.388 -5.935 1.229 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.559 -5.176 -1.858 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.060 -6.212 2.052 1.00 0.00 H new ATOM 0 HH TYR A 14 0.089 -6.217 1.540 1.00 0.00 H new ATOM 204 N ASN A 15 -4.714 -6.445 -4.216 1.00 0.00 N ATOM 205 CA ASN A 15 -3.832 -6.596 -5.373 1.00 0.00 C ATOM 206 C ASN A 15 -2.991 -5.322 -5.465 1.00 0.00 C ATOM 207 O ASN A 15 -3.403 -4.305 -4.913 1.00 0.00 O ATOM 208 CB ASN A 15 -4.650 -6.802 -6.659 1.00 0.00 C ATOM 209 CG ASN A 15 -5.376 -8.144 -6.723 1.00 0.00 C ATOM 210 OD1 ASN A 15 -4.945 -9.141 -6.148 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.490 -8.206 -7.428 1.00 0.00 N ATOM 0 H ASN A 15 -5.313 -5.623 -4.299 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.193 -7.472 -5.258 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.383 -5.999 -6.744 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.985 -6.719 -7.518 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.000 -9.086 -7.499 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.841 -7.374 -7.902 1.00 0.00 H new ATOM 218 N SER A 16 -1.841 -5.341 -6.142 1.00 0.00 N ATOM 219 CA SER A 16 -0.911 -4.207 -6.216 1.00 0.00 C ATOM 220 C SER A 16 -1.586 -2.887 -6.594 1.00 0.00 C ATOM 221 O SER A 16 -1.205 -1.829 -6.100 1.00 0.00 O ATOM 222 CB SER A 16 0.225 -4.578 -7.178 1.00 0.00 C ATOM 223 OG SER A 16 1.242 -3.602 -7.316 1.00 0.00 O ATOM 0 H SER A 16 -1.522 -6.158 -6.664 1.00 0.00 H new ATOM 0 HA SER A 16 -0.507 -4.024 -5.220 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.680 -5.508 -6.836 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.203 -4.775 -8.161 1.00 0.00 H new ATOM 0 HG SER A 16 1.921 -3.924 -7.945 1.00 0.00 H new ATOM 229 N GLU A 17 -2.611 -2.978 -7.431 1.00 0.00 N ATOM 230 CA GLU A 17 -3.467 -1.891 -7.861 1.00 0.00 C ATOM 231 C GLU A 17 -4.089 -1.243 -6.634 1.00 0.00 C ATOM 232 O GLU A 17 -3.773 -0.108 -6.303 1.00 0.00 O ATOM 233 CB GLU A 17 -4.529 -2.470 -8.814 1.00 0.00 C ATOM 234 CG GLU A 17 -3.870 -3.226 -9.976 1.00 0.00 C ATOM 235 CD GLU A 17 -2.968 -2.283 -10.769 1.00 0.00 C ATOM 236 OE1 GLU A 17 -3.502 -1.366 -11.431 1.00 0.00 O ATOM 237 OE2 GLU A 17 -1.733 -2.443 -10.648 1.00 0.00 O ATOM 0 H GLU A 17 -2.879 -3.868 -7.851 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.909 -1.121 -8.394 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.188 -3.143 -8.265 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.150 -1.664 -9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.287 -4.063 -9.592 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.636 -3.645 -10.629 1.00 0.00 H new ATOM 244 N ILE A 18 -4.906 -2.018 -5.922 1.00 0.00 N ATOM 245 CA ILE A 18 -5.624 -1.640 -4.717 1.00 0.00 C ATOM 246 C ILE A 18 -4.667 -1.045 -3.681 1.00 0.00 C ATOM 247 O ILE A 18 -5.065 -0.157 -2.930 1.00 0.00 O ATOM 248 CB ILE A 18 -6.334 -2.900 -4.172 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.405 -3.464 -5.125 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.932 -2.660 -2.786 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.739 -2.727 -5.007 1.00 0.00 C ATOM 0 H ILE A 18 -5.092 -2.984 -6.192 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.363 -0.871 -4.941 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.552 -3.656 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.045 -3.396 -6.152 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.557 -4.522 -4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.422 -3.570 -2.439 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -6.139 -2.386 -2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.662 -1.852 -2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.458 -3.164 -5.700 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.116 -2.817 -3.988 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.596 -1.674 -5.249 1.00 0.00 H new ATOM 263 N LEU A 19 -3.439 -1.561 -3.594 1.00 0.00 N ATOM 264 CA LEU A 19 -2.459 -1.013 -2.674 1.00 0.00 C ATOM 265 C LEU A 19 -2.086 0.412 -3.075 1.00 0.00 C ATOM 266 O LEU A 19 -2.187 1.307 -2.239 1.00 0.00 O ATOM 267 CB LEU A 19 -1.249 -1.947 -2.538 1.00 0.00 C ATOM 268 CG LEU A 19 -0.186 -1.395 -1.573 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.756 -1.085 -0.184 1.00 0.00 C ATOM 270 CD2 LEU A 19 0.912 -2.445 -1.385 1.00 0.00 C ATOM 0 H LEU A 19 -3.108 -2.351 -4.148 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.900 -0.948 -1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.584 -2.922 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.800 -2.100 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 19 0.193 -0.472 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.037 -0.699 0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.546 -0.340 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.164 -1.996 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.670 -2.061 -0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.478 -3.355 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.371 -2.668 -2.348 1.00 0.00 H new ATOM 282 N GLU A 20 -1.682 0.639 -4.326 1.00 0.00 N ATOM 283 CA GLU A 20 -1.377 1.978 -4.815 1.00 0.00 C ATOM 284 C GLU A 20 -2.577 2.911 -4.678 1.00 0.00 C ATOM 285 O GLU A 20 -2.413 4.059 -4.263 1.00 0.00 O ATOM 286 CB GLU A 20 -0.921 1.931 -6.280 1.00 0.00 C ATOM 287 CG GLU A 20 0.537 1.486 -6.420 1.00 0.00 C ATOM 288 CD GLU A 20 1.503 2.471 -5.751 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.422 3.693 -6.052 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.329 2.008 -4.929 1.00 0.00 O ATOM 0 H GLU A 20 -1.559 -0.097 -5.022 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.566 2.370 -4.201 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.562 1.247 -6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.042 2.917 -6.728 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.659 0.499 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.788 1.393 -7.477 1.00 0.00 H new ATOM 297 N GLU A 21 -3.781 2.433 -4.980 1.00 0.00 N ATOM 298 CA GLU A 21 -5.027 3.131 -4.767 1.00 0.00 C ATOM 299 C GLU A 21 -5.145 3.649 -3.332 1.00 0.00 C ATOM 300 O GLU A 21 -5.268 4.859 -3.130 1.00 0.00 O ATOM 301 CB GLU A 21 -6.198 2.253 -5.114 1.00 0.00 C ATOM 302 CG GLU A 21 -6.385 1.747 -6.546 1.00 0.00 C ATOM 303 CD GLU A 21 -5.873 2.646 -7.689 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.189 3.865 -7.688 1.00 0.00 O ATOM 305 OE2 GLU A 21 -5.233 2.152 -8.642 1.00 0.00 O ATOM 0 H GLU A 21 -3.911 1.511 -5.396 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.036 3.995 -5.431 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.148 1.378 -4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.102 2.799 -4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.888 0.781 -6.629 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.449 1.573 -6.705 1.00 0.00 H new ATOM 312 N ALA A 22 -5.085 2.744 -2.350 1.00 0.00 N ATOM 313 CA ALA A 22 -5.268 3.013 -0.923 1.00 0.00 C ATOM 314 C ALA A 22 -4.161 3.870 -0.330 1.00 0.00 C ATOM 315 O ALA A 22 -4.320 4.421 0.761 1.00 0.00 O ATOM 316 CB ALA A 22 -5.249 1.682 -0.178 1.00 0.00 C ATOM 0 H ALA A 22 -4.899 1.759 -2.539 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.211 3.550 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.384 1.860 0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.056 1.048 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.293 1.185 -0.345 1.00 0.00 H new ATOM 322 N ILE A 23 -3.036 3.966 -1.021 1.00 0.00 N ATOM 323 CA ILE A 23 -1.966 4.872 -0.642 1.00 0.00 C ATOM 324 C ILE A 23 -2.341 6.252 -1.179 1.00 0.00 C ATOM 325 O ILE A 23 -2.369 7.230 -0.431 1.00 0.00 O ATOM 326 CB ILE A 23 -0.640 4.316 -1.177 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.248 3.079 -0.342 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.483 5.360 -1.096 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.747 2.201 -1.095 1.00 0.00 C ATOM 0 H ILE A 23 -2.840 3.418 -1.859 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.834 4.965 0.436 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.775 4.048 -2.225 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.188 3.399 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.140 2.500 -0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.407 4.931 -1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.212 6.233 -1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.629 5.658 -0.058 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.006 1.337 -0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.299 1.863 -2.030 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.648 2.775 -1.311 1.00 0.00 H new ATOM 341 N SER A 24 -2.684 6.316 -2.464 1.00 0.00 N ATOM 342 CA SER A 24 -3.023 7.525 -3.193 1.00 0.00 C ATOM 343 C SER A 24 -4.137 8.320 -2.482 1.00 0.00 C ATOM 344 O SER A 24 -3.981 9.529 -2.306 1.00 0.00 O ATOM 345 CB SER A 24 -3.334 7.122 -4.647 1.00 0.00 C ATOM 346 OG SER A 24 -2.208 6.469 -5.223 1.00 0.00 O ATOM 0 H SER A 24 -2.734 5.482 -3.049 1.00 0.00 H new ATOM 0 HA SER A 24 -2.188 8.225 -3.216 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.200 6.461 -4.672 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.590 8.006 -5.231 1.00 0.00 H new ATOM 0 HG SER A 24 -2.308 5.499 -5.126 1.00 0.00 H new ATOM 352 N VAL A 25 -5.194 7.668 -1.971 1.00 0.00 N ATOM 353 CA VAL A 25 -6.248 8.325 -1.185 1.00 0.00 C ATOM 354 C VAL A 25 -5.642 9.081 0.005 1.00 0.00 C ATOM 355 O VAL A 25 -5.832 10.286 0.148 1.00 0.00 O ATOM 356 CB VAL A 25 -7.374 7.340 -0.754 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.590 7.439 -1.674 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.941 5.904 -0.615 1.00 0.00 C ATOM 0 H VAL A 25 -5.341 6.666 -2.093 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.733 9.057 -1.831 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.648 7.666 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.355 6.737 -1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.989 8.453 -1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.294 7.198 -2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.793 5.295 -0.312 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.560 5.545 -1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.157 5.832 0.139 1.00 0.00 H new ATOM 368 N VAL A 26 -4.911 8.387 0.868 1.00 0.00 N ATOM 369 CA VAL A 26 -4.233 8.911 2.053 1.00 0.00 C ATOM 370 C VAL A 26 -3.290 10.059 1.678 1.00 0.00 C ATOM 371 O VAL A 26 -3.298 11.078 2.374 1.00 0.00 O ATOM 372 CB VAL A 26 -3.499 7.769 2.798 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.778 8.259 4.064 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.484 6.671 3.226 1.00 0.00 C ATOM 0 H VAL A 26 -4.765 7.384 0.755 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.977 9.323 2.735 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.765 7.381 2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.280 7.419 4.548 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.038 9.012 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.504 8.695 4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.944 5.881 3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.236 7.096 3.891 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.972 6.256 2.344 1.00 0.00 H new ATOM 384 N MET A 27 -2.515 9.939 0.597 1.00 0.00 N ATOM 385 CA MET A 27 -1.586 10.987 0.182 1.00 0.00 C ATOM 386 C MET A 27 -2.323 12.247 -0.233 1.00 0.00 C ATOM 387 O MET A 27 -1.989 13.336 0.231 1.00 0.00 O ATOM 388 CB MET A 27 -0.691 10.531 -0.966 1.00 0.00 C ATOM 389 CG MET A 27 0.303 9.499 -0.468 1.00 0.00 C ATOM 390 SD MET A 27 1.608 9.184 -1.657 1.00 0.00 S ATOM 391 CE MET A 27 2.660 8.293 -0.513 1.00 0.00 C ATOM 0 H MET A 27 -2.515 9.119 -0.009 1.00 0.00 H new ATOM 0 HA MET A 27 -0.961 11.204 1.048 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.298 10.107 -1.766 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.161 11.385 -1.387 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.743 9.843 0.468 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.221 8.568 -0.251 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.688 8.640 -0.618 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.320 8.470 0.507 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.613 7.226 -0.731 1.00 0.00 H new ATOM 401 N SER A 28 -3.354 12.117 -1.060 1.00 0.00 N ATOM 402 CA SER A 28 -4.255 13.205 -1.403 1.00 0.00 C ATOM 403 C SER A 28 -5.142 13.637 -0.219 1.00 0.00 C ATOM 404 O SER A 28 -5.989 14.515 -0.384 1.00 0.00 O ATOM 405 CB SER A 28 -5.081 12.737 -2.594 1.00 0.00 C ATOM 406 OG SER A 28 -4.272 12.549 -3.742 1.00 0.00 O ATOM 0 H SER A 28 -3.589 11.236 -1.518 1.00 0.00 H new ATOM 0 HA SER A 28 -3.682 14.097 -1.659 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.585 11.803 -2.345 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.858 13.470 -2.811 1.00 0.00 H new ATOM 0 HG SER A 28 -4.830 12.247 -4.489 1.00 0.00 H new ATOM 412 N GLY A 29 -4.985 13.044 0.970 1.00 0.00 N ATOM 413 CA GLY A 29 -5.677 13.452 2.179 1.00 0.00 C ATOM 414 C GLY A 29 -7.146 13.038 2.185 1.00 0.00 C ATOM 415 O GLY A 29 -7.907 13.571 2.995 1.00 0.00 O ATOM 0 H GLY A 29 -4.359 12.252 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.177 13.015 3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.608 14.535 2.284 1.00 0.00 H new ATOM 419 N LYS A 30 -7.569 12.092 1.331 1.00 0.00 N ATOM 420 CA LYS A 30 -8.972 11.667 1.255 1.00 0.00 C ATOM 421 C LYS A 30 -9.413 10.997 2.553 1.00 0.00 C ATOM 422 O LYS A 30 -10.588 11.028 2.916 1.00 0.00 O ATOM 423 CB LYS A 30 -9.194 10.713 0.070 1.00 0.00 C ATOM 424 CG LYS A 30 -9.378 11.424 -1.284 1.00 0.00 C ATOM 425 CD LYS A 30 -8.083 11.903 -1.920 1.00 0.00 C ATOM 426 CE LYS A 30 -8.248 12.271 -3.402 1.00 0.00 C ATOM 427 NZ LYS A 30 -9.011 13.518 -3.595 1.00 0.00 N ATOM 0 H LYS A 30 -6.953 11.605 0.680 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.578 12.560 1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.344 10.035 -0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.074 10.102 0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.878 10.744 -1.973 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.039 12.279 -1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.715 12.771 -1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.327 11.123 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.264 12.377 -3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.753 11.456 -3.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.093 13.721 -4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.961 13.411 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.518 14.303 -3.124 1.00 0.00 H new ATOM 441 N MET A 31 -8.464 10.384 3.251 1.00 0.00 N ATOM 442 CA MET A 31 -8.634 9.746 4.539 1.00 0.00 C ATOM 443 C MET A 31 -7.270 9.704 5.228 1.00 0.00 C ATOM 444 O MET A 31 -6.358 10.432 4.826 1.00 0.00 O ATOM 445 CB MET A 31 -9.279 8.365 4.363 1.00 0.00 C ATOM 446 CG MET A 31 -8.500 7.413 3.468 1.00 0.00 C ATOM 447 SD MET A 31 -9.471 6.064 2.749 1.00 0.00 S ATOM 448 CE MET A 31 -10.747 6.924 1.837 1.00 0.00 C ATOM 0 H MET A 31 -7.505 10.319 2.910 1.00 0.00 H new ATOM 0 HA MET A 31 -9.315 10.308 5.179 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.397 7.906 5.344 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.279 8.495 3.950 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.050 7.987 2.658 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.682 6.983 4.046 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.110 6.287 1.031 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.572 7.167 2.507 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.338 7.843 1.417 1.00 0.00 H new ATOM 458 N SER A 32 -7.141 8.869 6.254 1.00 0.00 N ATOM 459 CA SER A 32 -5.912 8.573 6.976 1.00 0.00 C ATOM 460 C SER A 32 -5.629 7.066 6.888 1.00 0.00 C ATOM 461 O SER A 32 -6.447 6.315 6.347 1.00 0.00 O ATOM 462 CB SER A 32 -6.081 9.076 8.409 1.00 0.00 C ATOM 463 OG SER A 32 -6.546 10.416 8.425 1.00 0.00 O ATOM 0 H SER A 32 -7.939 8.352 6.624 1.00 0.00 H new ATOM 0 HA SER A 32 -5.047 9.077 6.544 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.785 8.437 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.129 9.011 8.936 1.00 0.00 H new ATOM 0 HG SER A 32 -6.648 10.716 9.352 1.00 0.00 H new ATOM 469 N VAL A 33 -4.469 6.633 7.390 1.00 0.00 N ATOM 470 CA VAL A 33 -3.952 5.271 7.264 1.00 0.00 C ATOM 471 C VAL A 33 -4.988 4.264 7.762 1.00 0.00 C ATOM 472 O VAL A 33 -5.374 3.381 7.003 1.00 0.00 O ATOM 473 CB VAL A 33 -2.587 5.151 7.988 1.00 0.00 C ATOM 474 CG1 VAL A 33 -1.960 3.748 7.960 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.566 6.113 7.364 1.00 0.00 C ATOM 0 H VAL A 33 -3.843 7.245 7.914 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.772 5.038 6.214 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.811 5.394 9.027 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.008 3.764 8.491 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.633 3.039 8.442 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.793 3.445 6.926 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.612 6.018 7.883 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.432 5.868 6.310 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.928 7.137 7.455 1.00 0.00 H new ATOM 485 N SER A 34 -5.478 4.403 8.995 1.00 0.00 N ATOM 486 CA SER A 34 -6.353 3.398 9.598 1.00 0.00 C ATOM 487 C SER A 34 -7.666 3.284 8.825 1.00 0.00 C ATOM 488 O SER A 34 -8.236 2.198 8.693 1.00 0.00 O ATOM 489 CB SER A 34 -6.615 3.713 11.081 1.00 0.00 C ATOM 490 OG SER A 34 -6.652 2.503 11.815 1.00 0.00 O ATOM 0 H SER A 34 -5.283 5.204 9.596 1.00 0.00 H new ATOM 0 HA SER A 34 -5.845 2.435 9.544 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.833 4.365 11.470 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.559 4.247 11.190 1.00 0.00 H new ATOM 0 HG SER A 34 -5.855 1.971 11.610 1.00 0.00 H new ATOM 496 N LYS A 35 -8.158 4.406 8.298 1.00 0.00 N ATOM 497 CA LYS A 35 -9.346 4.435 7.468 1.00 0.00 C ATOM 498 C LYS A 35 -9.081 3.628 6.202 1.00 0.00 C ATOM 499 O LYS A 35 -9.615 2.529 6.091 1.00 0.00 O ATOM 500 CB LYS A 35 -9.763 5.879 7.239 1.00 0.00 C ATOM 501 CG LYS A 35 -10.960 5.945 6.285 1.00 0.00 C ATOM 502 CD LYS A 35 -11.903 7.047 6.721 1.00 0.00 C ATOM 503 CE LYS A 35 -13.006 7.262 5.688 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.871 8.391 6.060 1.00 0.00 N ATOM 0 H LYS A 35 -7.735 5.323 8.441 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.199 3.960 7.952 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.022 6.344 8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.928 6.444 6.824 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.616 6.130 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.483 4.989 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.346 6.792 7.684 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.346 7.973 6.862 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.561 7.448 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.605 6.356 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.611 8.513 5.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.313 8.201 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.301 9.259 6.122 1.00 0.00 H new ATOM 518 N ALA A 36 -8.269 4.126 5.266 1.00 0.00 N ATOM 519 CA ALA A 36 -8.006 3.442 4.006 1.00 0.00 C ATOM 520 C ALA A 36 -7.577 1.991 4.177 1.00 0.00 C ATOM 521 O ALA A 36 -8.033 1.169 3.395 1.00 0.00 O ATOM 522 CB ALA A 36 -6.897 4.168 3.233 1.00 0.00 C ATOM 0 H ALA A 36 -7.778 5.014 5.364 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.951 3.454 3.463 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.709 3.649 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.208 5.192 3.026 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.985 4.180 3.830 1.00 0.00 H new ATOM 528 N GLN A 37 -6.777 1.648 5.192 1.00 0.00 N ATOM 529 CA GLN A 37 -6.474 0.271 5.548 1.00 0.00 C ATOM 530 C GLN A 37 -7.764 -0.544 5.524 1.00 0.00 C ATOM 531 O GLN A 37 -7.894 -1.485 4.739 1.00 0.00 O ATOM 532 CB GLN A 37 -5.759 0.265 6.915 1.00 0.00 C ATOM 533 CG GLN A 37 -5.941 -1.018 7.745 1.00 0.00 C ATOM 534 CD GLN A 37 -6.678 -0.837 9.059 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.231 -0.145 9.969 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.750 -1.577 9.251 1.00 0.00 N ATOM 0 H GLN A 37 -6.319 2.333 5.793 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.798 -0.197 4.832 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.693 0.424 6.750 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.120 1.111 7.500 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.480 -1.749 7.142 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.958 -1.440 7.953 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.117 -2.150 8.491 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.214 -1.577 10.160 1.00 0.00 H new ATOM 545 N SER A 38 -8.714 -0.160 6.373 1.00 0.00 N ATOM 546 CA SER A 38 -9.938 -0.899 6.544 1.00 0.00 C ATOM 547 C SER A 38 -10.754 -0.876 5.246 1.00 0.00 C ATOM 548 O SER A 38 -11.352 -1.893 4.879 1.00 0.00 O ATOM 549 CB SER A 38 -10.699 -0.295 7.726 1.00 0.00 C ATOM 550 OG SER A 38 -11.888 -1.010 7.968 1.00 0.00 O ATOM 0 H SER A 38 -8.646 0.674 6.957 1.00 0.00 H new ATOM 0 HA SER A 38 -9.734 -1.947 6.763 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.071 -0.312 8.617 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.932 0.750 7.520 1.00 0.00 H new ATOM 0 HG SER A 38 -12.361 -0.611 8.728 1.00 0.00 H new ATOM 556 N ILE A 39 -10.789 0.268 4.554 1.00 0.00 N ATOM 557 CA ILE A 39 -11.573 0.472 3.339 1.00 0.00 C ATOM 558 C ILE A 39 -11.087 -0.456 2.223 1.00 0.00 C ATOM 559 O ILE A 39 -11.902 -1.063 1.526 1.00 0.00 O ATOM 560 CB ILE A 39 -11.562 1.964 2.927 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.271 2.776 4.025 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.225 2.184 1.559 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.621 4.212 3.672 1.00 0.00 C ATOM 0 H ILE A 39 -10.260 1.094 4.833 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.612 0.209 3.536 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.530 2.300 2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.189 2.256 4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.635 2.785 4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.196 3.244 1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.688 1.616 0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.261 1.848 1.599 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.116 4.685 4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.710 4.760 3.432 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.288 4.223 2.810 1.00 0.00 H new ATOM 575 N TYR A 40 -9.778 -0.536 2.020 1.00 0.00 N ATOM 576 CA TYR A 40 -9.159 -1.160 0.860 1.00 0.00 C ATOM 577 C TYR A 40 -8.735 -2.603 1.157 1.00 0.00 C ATOM 578 O TYR A 40 -8.556 -3.383 0.222 1.00 0.00 O ATOM 579 CB TYR A 40 -7.979 -0.280 0.427 1.00 0.00 C ATOM 580 CG TYR A 40 -8.384 0.977 -0.339 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.838 2.134 0.332 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.190 1.038 -1.728 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.152 3.315 -0.370 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.475 2.210 -2.433 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.005 3.335 -1.778 1.00 0.00 C ATOM 586 OH TYR A 40 -9.329 4.419 -2.530 1.00 0.00 O ATOM 0 H TYR A 40 -9.098 -0.156 2.679 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.875 -1.230 0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.415 0.014 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.309 -0.872 -0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.947 2.113 1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.818 0.172 -2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.499 4.191 0.158 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.286 2.252 -3.495 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.152 4.227 -3.474 1.00 0.00 H new ATOM 596 N GLY A 41 -8.636 -2.990 2.433 1.00 0.00 N ATOM 597 CA GLY A 41 -8.310 -4.347 2.870 1.00 0.00 C ATOM 598 C GLY A 41 -6.823 -4.505 3.188 1.00 0.00 C ATOM 599 O GLY A 41 -6.330 -5.632 3.312 1.00 0.00 O ATOM 0 H GLY A 41 -8.785 -2.347 3.211 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.898 -4.594 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.591 -5.056 2.091 1.00 0.00 H new ATOM 603 N ILE A 42 -6.089 -3.401 3.317 1.00 0.00 N ATOM 604 CA ILE A 42 -4.638 -3.388 3.418 1.00 0.00 C ATOM 605 C ILE A 42 -4.279 -3.480 4.907 1.00 0.00 C ATOM 606 O ILE A 42 -4.920 -2.806 5.703 1.00 0.00 O ATOM 607 CB ILE A 42 -4.079 -2.062 2.848 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.707 -1.548 1.545 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.554 -2.190 2.712 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.543 -2.436 0.322 1.00 0.00 C ATOM 0 H ILE A 42 -6.502 -2.469 3.355 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.213 -4.220 2.856 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.361 -1.295 3.569 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.773 -1.395 1.716 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.277 -0.572 1.319 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.145 -1.262 2.311 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.117 -2.386 3.691 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.317 -3.013 2.037 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.027 -1.968 -0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.482 -2.571 0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.001 -3.406 0.513 1.00 0.00 H new ATOM 622 N PRO A 43 -3.261 -4.247 5.330 1.00 0.00 N ATOM 623 CA PRO A 43 -2.801 -4.196 6.711 1.00 0.00 C ATOM 624 C PRO A 43 -2.260 -2.808 7.049 1.00 0.00 C ATOM 625 O PRO A 43 -1.535 -2.216 6.248 1.00 0.00 O ATOM 626 CB PRO A 43 -1.694 -5.244 6.835 1.00 0.00 C ATOM 627 CG PRO A 43 -1.406 -5.750 5.426 1.00 0.00 C ATOM 628 CD PRO A 43 -2.482 -5.164 4.524 1.00 0.00 C ATOM 0 HA PRO A 43 -3.618 -4.398 7.403 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.799 -4.810 7.280 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.007 -6.062 7.483 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.414 -5.439 5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.425 -6.839 5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.034 -4.646 3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.115 -5.953 4.117 1.00 0.00 H new ATOM 636 N HIS A 44 -2.560 -2.321 8.256 1.00 0.00 N ATOM 637 CA HIS A 44 -2.232 -0.962 8.670 1.00 0.00 C ATOM 638 C HIS A 44 -0.731 -0.726 8.602 1.00 0.00 C ATOM 639 O HIS A 44 -0.312 0.221 7.950 1.00 0.00 O ATOM 640 CB HIS A 44 -2.776 -0.686 10.075 1.00 0.00 C ATOM 641 CG HIS A 44 -2.705 0.754 10.518 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.788 1.509 10.911 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.570 1.483 10.777 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.319 2.666 11.401 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.977 2.693 11.350 1.00 0.00 N ATOM 0 H HIS A 44 -3.040 -2.864 8.974 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.708 -0.264 7.981 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.816 -1.011 10.115 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.223 -1.297 10.788 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.553 1.179 10.576 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.935 3.466 11.784 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.371 3.450 11.668 1.00 0.00 H new ATOM 653 N SER A 45 0.078 -1.563 9.258 1.00 0.00 N ATOM 654 CA SER A 45 1.517 -1.347 9.335 1.00 0.00 C ATOM 655 C SER A 45 2.153 -1.340 7.937 1.00 0.00 C ATOM 656 O SER A 45 3.038 -0.518 7.674 1.00 0.00 O ATOM 657 CB SER A 45 2.132 -2.403 10.265 1.00 0.00 C ATOM 658 OG SER A 45 3.480 -2.111 10.575 1.00 0.00 O ATOM 0 H SER A 45 -0.246 -2.399 9.744 1.00 0.00 H new ATOM 0 HA SER A 45 1.722 -0.363 9.758 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.551 -2.458 11.186 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.072 -3.383 9.791 1.00 0.00 H new ATOM 0 HG SER A 45 3.836 -2.804 11.169 1.00 0.00 H new ATOM 664 N THR A 46 1.684 -2.208 7.032 1.00 0.00 N ATOM 665 CA THR A 46 2.113 -2.228 5.644 1.00 0.00 C ATOM 666 C THR A 46 1.717 -0.925 4.946 1.00 0.00 C ATOM 667 O THR A 46 2.583 -0.269 4.377 1.00 0.00 O ATOM 668 CB THR A 46 1.516 -3.476 4.980 1.00 0.00 C ATOM 669 OG1 THR A 46 1.972 -4.622 5.685 1.00 0.00 O ATOM 670 CG2 THR A 46 1.855 -3.609 3.491 1.00 0.00 C ATOM 0 H THR A 46 0.989 -2.921 7.254 1.00 0.00 H new ATOM 0 HA THR A 46 3.199 -2.288 5.567 1.00 0.00 H new ATOM 0 HB THR A 46 0.431 -3.383 5.029 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.877 -5.415 5.117 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.398 -4.515 3.093 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.472 -2.742 2.952 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.937 -3.664 3.368 1.00 0.00 H new ATOM 678 N LEU A 47 0.441 -0.527 4.988 1.00 0.00 N ATOM 679 CA LEU A 47 -0.039 0.711 4.391 1.00 0.00 C ATOM 680 C LEU A 47 0.791 1.886 4.889 1.00 0.00 C ATOM 681 O LEU A 47 1.269 2.666 4.078 1.00 0.00 O ATOM 682 CB LEU A 47 -1.526 0.933 4.715 1.00 0.00 C ATOM 683 CG LEU A 47 -2.085 2.192 4.022 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.274 1.975 2.524 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.469 2.519 4.563 1.00 0.00 C ATOM 0 H LEU A 47 -0.293 -1.068 5.446 1.00 0.00 H new ATOM 0 HA LEU A 47 0.066 0.636 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.100 0.061 4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.652 1.026 5.794 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.366 2.989 4.212 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.669 2.884 2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.315 1.730 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.973 1.155 2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.853 3.410 4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.140 1.681 4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.407 2.701 5.636 1.00 0.00 H new ATOM 697 N GLU A 48 0.978 1.998 6.203 1.00 0.00 N ATOM 698 CA GLU A 48 1.703 3.052 6.868 1.00 0.00 C ATOM 699 C GLU A 48 3.095 3.179 6.230 1.00 0.00 C ATOM 700 O GLU A 48 3.412 4.212 5.641 1.00 0.00 O ATOM 701 CB GLU A 48 1.707 2.731 8.376 1.00 0.00 C ATOM 702 CG GLU A 48 2.037 3.985 9.171 1.00 0.00 C ATOM 703 CD GLU A 48 2.078 3.824 10.696 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.110 2.692 11.229 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.119 4.882 11.366 1.00 0.00 O ATOM 0 H GLU A 48 0.603 1.312 6.858 1.00 0.00 H new ATOM 0 HA GLU A 48 1.239 4.031 6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.733 2.345 8.677 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.439 1.952 8.589 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.006 4.357 8.839 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.301 4.751 8.926 1.00 0.00 H new ATOM 712 N TYR A 49 3.883 2.099 6.246 1.00 0.00 N ATOM 713 CA TYR A 49 5.182 2.015 5.578 1.00 0.00 C ATOM 714 C TYR A 49 5.094 2.468 4.120 1.00 0.00 C ATOM 715 O TYR A 49 5.899 3.272 3.661 1.00 0.00 O ATOM 716 CB TYR A 49 5.676 0.561 5.640 1.00 0.00 C ATOM 717 CG TYR A 49 6.863 0.228 4.753 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.625 -0.192 3.437 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.184 0.290 5.232 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.689 -0.481 2.568 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.259 0.004 4.367 1.00 0.00 C ATOM 722 CZ TYR A 49 9.017 -0.348 3.021 1.00 0.00 C ATOM 723 OH TYR A 49 10.052 -0.520 2.156 1.00 0.00 O ATOM 0 H TYR A 49 3.628 1.241 6.735 1.00 0.00 H new ATOM 0 HA TYR A 49 5.880 2.678 6.089 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.942 0.331 6.672 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.849 -0.096 5.370 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.609 -0.295 3.087 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.374 0.556 6.261 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.491 -0.804 1.557 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.273 0.054 4.735 1.00 0.00 H new ATOM 0 HH TYR A 49 9.749 -0.334 1.243 1.00 0.00 H new ATOM 733 N LYS A 50 4.144 1.922 3.366 1.00 0.00 N ATOM 734 CA LYS A 50 4.082 2.069 1.923 1.00 0.00 C ATOM 735 C LYS A 50 3.728 3.503 1.514 1.00 0.00 C ATOM 736 O LYS A 50 4.262 3.988 0.513 1.00 0.00 O ATOM 737 CB LYS A 50 3.035 1.069 1.417 1.00 0.00 C ATOM 738 CG LYS A 50 3.480 -0.393 1.315 1.00 0.00 C ATOM 739 CD LYS A 50 4.650 -0.559 0.340 1.00 0.00 C ATOM 740 CE LYS A 50 4.709 -1.909 -0.367 1.00 0.00 C ATOM 741 NZ LYS A 50 5.784 -1.912 -1.375 1.00 0.00 N ATOM 0 H LYS A 50 3.386 1.357 3.750 1.00 0.00 H new ATOM 0 HA LYS A 50 5.056 1.865 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.170 1.117 2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.701 1.394 0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.773 -0.755 2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.642 -1.007 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.591 0.227 -0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.582 -0.409 0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.882 -2.701 0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.752 -2.119 -0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.813 -2.837 -1.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.602 -1.168 -2.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.697 -1.733 -0.910 1.00 0.00 H new ATOM 755 N VAL A 51 2.890 4.186 2.296 1.00 0.00 N ATOM 756 CA VAL A 51 2.684 5.628 2.248 1.00 0.00 C ATOM 757 C VAL A 51 4.027 6.317 2.495 1.00 0.00 C ATOM 758 O VAL A 51 4.487 7.082 1.651 1.00 0.00 O ATOM 759 CB VAL A 51 1.601 6.030 3.276 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.405 7.543 3.363 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.211 5.447 2.982 1.00 0.00 C ATOM 0 H VAL A 51 2.317 3.730 3.005 1.00 0.00 H new ATOM 0 HA VAL A 51 2.321 5.945 1.270 1.00 0.00 H new ATOM 0 HB VAL A 51 1.990 5.621 4.209 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.634 7.768 4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.341 8.015 3.662 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.100 7.927 2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.491 5.776 3.748 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.129 5.793 2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.265 4.358 2.983 1.00 0.00 H new ATOM 771 N LYS A 52 4.663 6.044 3.636 1.00 0.00 N ATOM 772 CA LYS A 52 5.890 6.706 4.095 1.00 0.00 C ATOM 773 C LYS A 52 7.040 6.555 3.128 1.00 0.00 C ATOM 774 O LYS A 52 7.880 7.448 3.068 1.00 0.00 O ATOM 775 CB LYS A 52 6.217 6.196 5.505 1.00 0.00 C ATOM 776 CG LYS A 52 5.233 6.889 6.460 1.00 0.00 C ATOM 777 CD LYS A 52 4.721 6.003 7.598 1.00 0.00 C ATOM 778 CE LYS A 52 4.957 6.537 9.009 1.00 0.00 C ATOM 779 NZ LYS A 52 6.388 6.683 9.346 1.00 0.00 N ATOM 0 H LYS A 52 4.329 5.334 4.288 1.00 0.00 H new ATOM 0 HA LYS A 52 5.721 7.782 4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.112 5.112 5.559 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.247 6.430 5.773 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.719 7.765 6.889 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.380 7.248 5.884 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.650 5.850 7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.196 5.025 7.515 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.466 7.505 9.111 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.488 5.865 9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.481 7.033 10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.860 5.760 9.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.831 7.359 8.692 1.00 0.00 H new ATOM 793 N GLU A 53 7.026 5.481 2.356 1.00 0.00 N ATOM 794 CA GLU A 53 7.888 5.217 1.232 1.00 0.00 C ATOM 795 C GLU A 53 7.591 6.250 0.134 1.00 0.00 C ATOM 796 O GLU A 53 8.368 7.188 -0.074 1.00 0.00 O ATOM 797 CB GLU A 53 7.613 3.791 0.728 1.00 0.00 C ATOM 798 CG GLU A 53 8.554 2.678 1.194 1.00 0.00 C ATOM 799 CD GLU A 53 8.503 1.469 0.243 1.00 0.00 C ATOM 800 OE1 GLU A 53 7.389 1.117 -0.215 1.00 0.00 O ATOM 801 OE2 GLU A 53 9.569 0.879 -0.065 1.00 0.00 O ATOM 0 H GLU A 53 6.363 4.722 2.515 1.00 0.00 H new ATOM 0 HA GLU A 53 8.938 5.295 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.600 3.520 1.025 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.631 3.811 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 53 9.574 3.059 1.247 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.279 2.364 2.201 1.00 0.00 H new ATOM 808 N ARG A 54 6.454 6.113 -0.570 1.00 0.00 N ATOM 809 CA ARG A 54 6.199 6.888 -1.790 1.00 0.00 C ATOM 810 C ARG A 54 6.102 8.385 -1.505 1.00 0.00 C ATOM 811 O ARG A 54 6.242 9.180 -2.436 1.00 0.00 O ATOM 812 CB ARG A 54 4.939 6.403 -2.525 1.00 0.00 C ATOM 813 CG ARG A 54 5.054 5.068 -3.274 1.00 0.00 C ATOM 814 CD ARG A 54 4.446 5.196 -4.674 1.00 0.00 C ATOM 815 NE ARG A 54 4.549 3.952 -5.452 1.00 0.00 N ATOM 816 CZ ARG A 54 4.490 3.853 -6.787 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.242 4.928 -7.527 1.00 0.00 N ATOM 818 NH2 ARG A 54 4.678 2.680 -7.381 1.00 0.00 N ATOM 0 H ARG A 54 5.701 5.474 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 54 7.056 6.723 -2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.131 6.318 -1.798 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.644 7.171 -3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.101 4.773 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.541 4.284 -2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.397 5.479 -4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.949 5.999 -5.212 1.00 0.00 H new ATOM 0 HE ARG A 54 4.677 3.086 -4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.096 5.833 -7.079 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.198 4.849 -8.543 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.868 1.849 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.632 2.610 -8.398 1.00 0.00 H new