USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 343 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 27 SER OG : rot 69:sc= 0.434 USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -0.913! F(o=-1.1,f=-0.48!) USER MOD Single : A 13 GLN :FLIP amide:sc= -1.15 F(o=-3!,f=-1.2) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.777 X(o=-0.78,f=-0.36) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.612 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 103:sc= 0.114 USER MOD Single : A 25 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=-0.03) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.111 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 57:sc= -4! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.0247 X(o=-0.025,f=-0.29) USER MOD Single : A 51 SER OG : rot 180:sc= -0.448 USER MOD Single : A 52 ASN : amide:sc=-0.00755 X(o=-0.0075,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.082) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.741 -1.546 -2.843 1.00 15.00 N ATOM 187 CA GLN A 13 5.665 -2.522 -2.693 1.00 15.00 C ATOM 188 C GLN A 13 4.340 -2.005 -3.245 1.00 15.00 C ATOM 189 O GLN A 13 3.549 -2.777 -3.786 1.00 15.00 O ATOM 190 CB GLN A 13 5.505 -2.913 -1.223 1.00 15.00 C ATOM 191 CG GLN A 13 6.357 -4.105 -0.819 1.00 15.00 C ATOM 192 CD GLN A 13 5.973 -5.374 -1.558 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.533 -5.562 -2.748 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 5.181 -6.176 -1.063 1.00 15.00 N flip ATOM 0 HA GLN A 13 5.942 -3.402 -3.274 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.767 -2.060 -0.597 1.00 15.00 H new ATOM 0 HB3 GLN A 13 4.457 -3.142 -1.028 1.00 15.00 H new ATOM 0 HG2 GLN A 13 7.406 -3.880 -1.012 1.00 15.00 H new ATOM 0 HG3 GLN A 13 6.259 -4.270 0.254 1.00 15.00 H new ATOM 0 HE21 GLN A 13 4.775 -5.991 -0.146 1.00 15.00 H new ATOM 0 HE22 GLN A 13 4.931 -7.025 -1.570 1.00 15.00 H new ATOM 203 N ALA A 14 4.094 -0.705 -3.113 1.00 15.00 N ATOM 204 CA ALA A 14 2.853 -0.122 -3.614 1.00 15.00 C ATOM 205 C ALA A 14 2.628 -0.518 -5.071 1.00 15.00 C ATOM 206 O ALA A 14 1.510 -0.833 -5.476 1.00 15.00 O ATOM 207 CB ALA A 14 2.872 1.392 -3.463 1.00 15.00 C ATOM 0 H ALA A 14 4.729 -0.042 -2.669 1.00 15.00 H new ATOM 0 HA ALA A 14 2.025 -0.511 -3.021 1.00 15.00 H new ATOM 0 HB1 ALA A 14 1.938 1.807 -3.842 1.00 15.00 H new ATOM 0 HB2 ALA A 14 2.983 1.651 -2.410 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.708 1.804 -4.028 1.00 15.00 H new ATOM 213 N THR A 15 3.705 -0.531 -5.844 1.00 15.00 N ATOM 214 CA THR A 15 3.637 -0.925 -7.244 1.00 15.00 C ATOM 215 C THR A 15 3.202 -2.384 -7.338 1.00 15.00 C ATOM 216 O THR A 15 2.521 -2.787 -8.280 1.00 15.00 O ATOM 217 CB THR A 15 5.008 -0.728 -7.903 1.00 15.00 C ATOM 218 OG1 THR A 15 5.057 0.503 -8.601 1.00 15.00 O ATOM 219 CG2 THR A 15 5.392 -1.823 -8.879 1.00 15.00 C ATOM 0 H THR A 15 4.638 -0.273 -5.524 1.00 15.00 H new ATOM 0 HA THR A 15 2.908 -0.305 -7.767 1.00 15.00 H new ATOM 0 HB THR A 15 5.717 -0.750 -7.076 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.940 0.611 -9.013 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.374 -1.607 -9.300 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.423 -2.780 -8.358 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.656 -1.870 -9.681 1.00 15.00 H new ATOM 227 N GLU A 16 3.582 -3.155 -6.327 1.00 15.00 N ATOM 228 CA GLU A 16 3.216 -4.563 -6.255 1.00 15.00 C ATOM 229 C GLU A 16 1.797 -4.675 -5.726 1.00 15.00 C ATOM 230 O GLU A 16 1.106 -5.672 -5.937 1.00 15.00 O ATOM 231 CB GLU A 16 4.185 -5.326 -5.353 1.00 15.00 C ATOM 232 CG GLU A 16 5.618 -5.319 -5.860 1.00 15.00 C ATOM 233 CD GLU A 16 5.804 -6.182 -7.092 1.00 15.00 C ATOM 234 OE1 GLU A 16 5.316 -7.330 -7.091 1.00 15.00 O ATOM 235 OE2 GLU A 16 6.439 -5.708 -8.058 1.00 15.00 O ATOM 0 H GLU A 16 4.146 -2.827 -5.543 1.00 15.00 H new ATOM 0 HA GLU A 16 3.271 -5.004 -7.250 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.159 -4.890 -4.354 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.846 -6.358 -5.259 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.913 -4.295 -6.090 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.281 -5.672 -5.070 1.00 15.00 H new ATOM 242 N ILE A 17 1.370 -3.610 -5.058 1.00 15.00 N ATOM 243 CA ILE A 17 0.040 -3.515 -4.507 1.00 15.00 C ATOM 244 C ILE A 17 -0.918 -3.131 -5.620 1.00 15.00 C ATOM 245 O ILE A 17 -2.021 -3.664 -5.737 1.00 15.00 O ATOM 246 CB ILE A 17 0.006 -2.441 -3.399 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.638 -2.960 -2.103 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.416 -1.960 -3.151 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.270 -4.386 -1.768 1.00 15.00 C ATOM 0 H ILE A 17 1.947 -2.787 -4.887 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.251 -4.473 -4.076 1.00 15.00 H new ATOM 0 HB ILE A 17 0.597 -1.592 -3.743 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.722 -2.885 -2.184 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.335 -2.314 -1.279 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.413 -1.204 -2.366 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.820 -1.530 -4.068 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -2.036 -2.801 -2.842 1.00 15.00 H new ATOM 0 HD11 ILE A 17 0.757 -4.678 -0.838 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.811 -4.465 -1.653 1.00 15.00 H new ATOM 0 HD13 ILE A 17 0.598 -5.045 -2.572 1.00 15.00 H new ATOM 261 N LEU A 18 -0.455 -2.205 -6.446 1.00 15.00 N ATOM 262 CA LEU A 18 -1.212 -1.720 -7.584 1.00 15.00 C ATOM 263 C LEU A 18 -1.344 -2.820 -8.624 1.00 15.00 C ATOM 264 O LEU A 18 -2.403 -3.007 -9.223 1.00 15.00 O ATOM 265 CB LEU A 18 -0.479 -0.532 -8.188 1.00 15.00 C ATOM 266 CG LEU A 18 -0.459 0.727 -7.321 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.246 1.862 -8.047 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.874 1.129 -6.935 1.00 15.00 C ATOM 0 H LEU A 18 0.461 -1.768 -6.343 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.209 -1.419 -7.261 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.549 -0.827 -8.396 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -0.941 -0.288 -9.145 1.00 15.00 H new ATOM 0 HG LEU A 18 0.095 0.511 -6.408 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.251 2.750 -7.415 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.272 1.569 -8.270 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.279 2.081 -8.977 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.842 2.027 -6.318 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.454 1.329 -7.836 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.342 0.320 -6.374 1.00 15.00 H new ATOM 280 N ASN A 19 -0.255 -3.554 -8.817 1.00 15.00 N ATOM 281 CA ASN A 19 -0.231 -4.655 -9.768 1.00 15.00 C ATOM 282 C ASN A 19 -1.138 -5.766 -9.271 1.00 15.00 C ATOM 283 O ASN A 19 -1.961 -6.297 -10.014 1.00 15.00 O ATOM 284 CB ASN A 19 1.195 -5.178 -9.950 1.00 15.00 C ATOM 285 CG ASN A 19 1.863 -4.623 -11.194 1.00 15.00 C ATOM 286 OD1 ASN A 19 2.925 -4.005 -11.119 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.241 -4.841 -12.346 1.00 15.00 N ATOM 0 H ASN A 19 0.626 -3.405 -8.325 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.588 -4.299 -10.735 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.789 -4.916 -9.075 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.175 -6.266 -10.007 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.642 -4.491 -13.216 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.362 -5.359 -12.361 1.00 15.00 H new ATOM 294 N GLU A 20 -0.993 -6.090 -7.991 1.00 15.00 N ATOM 295 CA GLU A 20 -1.813 -7.112 -7.368 1.00 15.00 C ATOM 296 C GLU A 20 -3.245 -6.611 -7.240 1.00 15.00 C ATOM 297 O GLU A 20 -4.192 -7.398 -7.243 1.00 15.00 O ATOM 298 CB GLU A 20 -1.257 -7.479 -5.991 1.00 15.00 C ATOM 299 CG GLU A 20 0.016 -8.307 -6.050 1.00 15.00 C ATOM 300 CD GLU A 20 -0.246 -9.755 -6.415 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.444 -10.038 -7.615 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.254 -10.606 -5.500 1.00 15.00 O ATOM 0 H GLU A 20 -0.313 -5.656 -7.367 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.800 -8.005 -7.993 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -1.060 -6.564 -5.432 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -2.016 -8.033 -5.438 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.696 -7.869 -6.781 1.00 15.00 H new ATOM 0 HG3 GLU A 20 0.517 -8.265 -5.083 1.00 15.00 H new ATOM 309 N TYR A 21 -3.398 -5.289 -7.139 1.00 15.00 N ATOM 310 CA TYR A 21 -4.720 -4.688 -7.026 1.00 15.00 C ATOM 311 C TYR A 21 -5.378 -4.590 -8.396 1.00 15.00 C ATOM 312 O TYR A 21 -6.596 -4.675 -8.522 1.00 15.00 O ATOM 313 CB TYR A 21 -4.628 -3.298 -6.397 1.00 15.00 C ATOM 314 CG TYR A 21 -5.961 -2.588 -6.309 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.981 -3.084 -5.508 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.200 -1.426 -7.032 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.201 -2.442 -5.428 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.418 -0.779 -6.957 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.415 -1.290 -6.154 1.00 15.00 C ATOM 320 OH TYR A 21 -9.630 -0.648 -6.078 1.00 15.00 O ATOM 0 H TYR A 21 -2.626 -4.622 -7.134 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.328 -5.325 -6.384 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.206 -3.388 -5.396 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.938 -2.688 -6.980 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.818 -3.987 -4.938 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.421 -1.022 -7.662 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.984 -2.841 -4.800 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.588 0.124 -7.525 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.026 -0.801 -5.195 1.00 15.00 H new ATOM 330 N PHE A 22 -4.551 -4.404 -9.416 1.00 15.00 N ATOM 331 CA PHE A 22 -5.030 -4.284 -10.787 1.00 15.00 C ATOM 332 C PHE A 22 -5.395 -5.649 -11.363 1.00 15.00 C ATOM 333 O PHE A 22 -6.461 -5.820 -11.954 1.00 15.00 O ATOM 334 CB PHE A 22 -3.955 -3.616 -11.647 1.00 15.00 C ATOM 335 CG PHE A 22 -4.271 -3.604 -13.114 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.527 -3.231 -13.562 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.311 -3.966 -14.045 1.00 15.00 C ATOM 338 CE1 PHE A 22 -5.823 -3.218 -14.912 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.599 -3.957 -15.397 1.00 15.00 C ATOM 340 CZ PHE A 22 -4.856 -3.582 -15.831 1.00 15.00 C ATOM 0 H PHE A 22 -3.538 -4.333 -9.319 1.00 15.00 H new ATOM 0 HA PHE A 22 -5.930 -3.670 -10.788 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -3.817 -2.590 -11.307 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.008 -4.133 -11.494 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.285 -2.947 -12.847 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.327 -4.259 -13.711 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.807 -2.924 -15.248 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -2.843 -4.243 -16.113 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.083 -3.573 -16.887 1.00 15.00 H new ATOM 350 N TYR A 23 -4.500 -6.616 -11.191 1.00 15.00 N ATOM 351 CA TYR A 23 -4.723 -7.965 -11.697 1.00 15.00 C ATOM 352 C TYR A 23 -5.917 -8.620 -11.008 1.00 15.00 C ATOM 353 O TYR A 23 -6.925 -8.911 -11.645 1.00 15.00 O ATOM 354 CB TYR A 23 -3.470 -8.818 -11.491 1.00 15.00 C ATOM 355 CG TYR A 23 -2.386 -8.573 -12.518 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.119 -7.292 -12.987 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.627 -9.623 -13.017 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.129 -7.066 -13.924 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.635 -9.406 -13.954 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.389 -8.127 -14.404 1.00 15.00 C ATOM 361 OH TYR A 23 0.599 -7.906 -15.336 1.00 15.00 O ATOM 0 H TYR A 23 -3.612 -6.490 -10.704 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.940 -7.895 -12.763 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.067 -8.620 -10.498 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.751 -9.871 -11.517 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.695 -6.459 -12.613 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.815 -10.627 -12.667 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.935 -6.064 -14.279 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.055 -10.235 -14.332 1.00 15.00 H new ATOM 0 HH TYR A 23 1.026 -8.757 -15.569 1.00 15.00 H new ATOM 371 N SER A 24 -5.796 -8.834 -9.696 1.00 15.00 N ATOM 372 CA SER A 24 -6.862 -9.425 -8.890 1.00 15.00 C ATOM 373 C SER A 24 -8.210 -8.907 -9.346 1.00 15.00 C ATOM 374 O SER A 24 -9.218 -9.612 -9.344 1.00 15.00 O ATOM 375 CB SER A 24 -6.651 -9.105 -7.409 1.00 15.00 C ATOM 376 OG SER A 24 -5.671 -9.955 -6.839 1.00 15.00 O ATOM 0 H SER A 24 -4.957 -8.602 -9.165 1.00 15.00 H new ATOM 0 HA SER A 24 -6.836 -10.507 -9.021 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.344 -8.065 -7.298 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.592 -9.218 -6.871 1.00 15.00 H new ATOM 0 HG SER A 24 -4.826 -9.467 -6.751 1.00 15.00 H new ATOM 382 N HIS A 25 -8.192 -7.635 -9.701 1.00 15.00 N ATOM 383 CA HIS A 25 -9.364 -6.920 -10.134 1.00 15.00 C ATOM 384 C HIS A 25 -9.271 -6.552 -11.609 1.00 15.00 C ATOM 385 O HIS A 25 -9.698 -5.473 -12.022 1.00 15.00 O ATOM 386 CB HIS A 25 -9.471 -5.669 -9.288 1.00 15.00 C ATOM 387 CG HIS A 25 -9.884 -5.945 -7.879 1.00 15.00 C ATOM 388 ND1 HIS A 25 -11.055 -6.592 -7.553 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.260 -5.683 -6.706 1.00 15.00 C ATOM 390 CE1 HIS A 25 -11.136 -6.716 -6.243 1.00 15.00 C ATOM 391 NE2 HIS A 25 -10.059 -6.173 -5.705 1.00 15.00 N ATOM 0 H HIS A 25 -7.345 -7.066 -9.694 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.247 -7.547 -10.014 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.509 -5.157 -9.284 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.191 -4.990 -9.745 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.311 -5.182 -6.582 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.946 -7.183 -5.702 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.855 -6.126 -4.707 1.00 15.00 H new ATOM 400 N LEU A 26 -8.704 -7.453 -12.392 1.00 15.00 N ATOM 401 CA LEU A 26 -8.537 -7.237 -13.820 1.00 15.00 C ATOM 402 C LEU A 26 -9.886 -7.237 -14.536 1.00 15.00 C ATOM 403 O LEU A 26 -10.014 -6.696 -15.635 1.00 15.00 O ATOM 404 CB LEU A 26 -7.613 -8.313 -14.392 1.00 15.00 C ATOM 405 CG LEU A 26 -7.639 -8.472 -15.910 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.196 -7.188 -16.593 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.751 -9.634 -16.322 1.00 15.00 C ATOM 0 H LEU A 26 -8.348 -8.349 -12.060 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.085 -6.258 -13.980 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.591 -8.088 -14.087 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.877 -9.269 -13.941 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.661 -8.683 -16.224 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.222 -7.323 -17.674 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -7.867 -6.376 -16.313 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.180 -6.942 -16.282 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.774 -9.743 -17.406 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.728 -9.443 -15.998 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.113 -10.551 -15.858 1.00 15.00 H new ATOM 419 N SER A 27 -10.893 -7.833 -13.903 1.00 15.00 N ATOM 420 CA SER A 27 -12.232 -7.880 -14.480 1.00 15.00 C ATOM 421 C SER A 27 -12.890 -6.508 -14.396 1.00 15.00 C ATOM 422 O SER A 27 -13.707 -6.143 -15.241 1.00 15.00 O ATOM 423 CB SER A 27 -13.090 -8.918 -13.754 1.00 15.00 C ATOM 424 OG SER A 27 -13.064 -8.712 -12.352 1.00 15.00 O ATOM 0 H SER A 27 -10.807 -8.288 -12.994 1.00 15.00 H new ATOM 0 HA SER A 27 -12.147 -8.168 -15.528 1.00 15.00 H new ATOM 0 HB2 SER A 27 -14.117 -8.861 -14.114 1.00 15.00 H new ATOM 0 HB3 SER A 27 -12.727 -9.920 -13.984 1.00 15.00 H new ATOM 0 HG SER A 27 -13.533 -7.879 -12.135 1.00 15.00 H new ATOM 430 N ASN A 28 -12.516 -5.750 -13.370 1.00 15.00 N ATOM 431 CA ASN A 28 -13.051 -4.411 -13.161 1.00 15.00 C ATOM 432 C ASN A 28 -12.007 -3.528 -12.482 1.00 15.00 C ATOM 433 O ASN A 28 -12.189 -3.094 -11.344 1.00 15.00 O ATOM 434 CB ASN A 28 -14.324 -4.470 -12.312 1.00 15.00 C ATOM 435 CG ASN A 28 -14.086 -5.104 -10.955 1.00 15.00 C ATOM 436 OD1 ASN A 28 -14.217 -6.424 -10.887 1.00 15.00 O flip ATOM 437 ND2 ASN A 28 -13.788 -4.415 -9.980 1.00 15.00 N flip ATOM 0 H ASN A 28 -11.839 -6.044 -12.666 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.300 -3.981 -14.131 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.713 -3.461 -12.175 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.087 -5.036 -12.846 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -13.698 -3.404 -10.078 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -13.631 -4.855 -9.073 1.00 15.00 H new ATOM 444 N PRO A 29 -10.886 -3.259 -13.175 1.00 15.00 N ATOM 445 CA PRO A 29 -9.798 -2.436 -12.639 1.00 15.00 C ATOM 446 C PRO A 29 -10.097 -0.942 -12.704 1.00 15.00 C ATOM 447 O PRO A 29 -9.301 -0.163 -13.227 1.00 15.00 O ATOM 448 CB PRO A 29 -8.627 -2.785 -13.554 1.00 15.00 C ATOM 449 CG PRO A 29 -9.263 -3.108 -14.862 1.00 15.00 C ATOM 450 CD PRO A 29 -10.586 -3.749 -14.535 1.00 15.00 C ATOM 0 HA PRO A 29 -9.618 -2.635 -11.582 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -7.932 -1.951 -13.645 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.060 -3.632 -13.168 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.403 -2.208 -15.460 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.636 -3.783 -15.444 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.359 -3.456 -15.246 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.522 -4.837 -14.564 1.00 15.00 H new ATOM 458 N TYR A 30 -11.245 -0.547 -12.165 1.00 15.00 N ATOM 459 CA TYR A 30 -11.643 0.855 -12.161 1.00 15.00 C ATOM 460 C TYR A 30 -11.932 1.325 -10.738 1.00 15.00 C ATOM 461 O TYR A 30 -13.089 1.485 -10.351 1.00 15.00 O ATOM 462 CB TYR A 30 -12.870 1.065 -13.049 1.00 15.00 C ATOM 463 CG TYR A 30 -12.549 1.053 -14.528 1.00 15.00 C ATOM 464 CD1 TYR A 30 -11.947 -0.051 -15.117 1.00 15.00 C ATOM 465 CD2 TYR A 30 -12.843 2.147 -15.332 1.00 15.00 C ATOM 466 CE1 TYR A 30 -11.647 -0.066 -16.465 1.00 15.00 C ATOM 467 CE2 TYR A 30 -12.546 2.140 -16.682 1.00 15.00 C ATOM 468 CZ TYR A 30 -11.948 1.031 -17.243 1.00 15.00 C ATOM 469 OH TYR A 30 -11.651 1.019 -18.586 1.00 15.00 O ATOM 0 H TYR A 30 -11.916 -1.178 -11.726 1.00 15.00 H new ATOM 0 HA TYR A 30 -10.820 1.447 -12.561 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.601 0.285 -12.837 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.336 2.017 -12.793 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.709 -0.913 -14.511 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -13.311 3.017 -14.895 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.179 -0.933 -16.907 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -12.781 2.998 -17.294 1.00 15.00 H new ATOM 0 HH TYR A 30 -11.928 1.868 -18.990 1.00 15.00 H new ATOM 479 N PRO A 31 -10.876 1.547 -9.939 1.00 15.00 N ATOM 480 CA PRO A 31 -11.011 1.996 -8.548 1.00 15.00 C ATOM 481 C PRO A 31 -11.788 3.301 -8.433 1.00 15.00 C ATOM 482 O PRO A 31 -11.466 4.288 -9.093 1.00 15.00 O ATOM 483 CB PRO A 31 -9.561 2.191 -8.080 1.00 15.00 C ATOM 484 CG PRO A 31 -8.746 2.239 -9.328 1.00 15.00 C ATOM 485 CD PRO A 31 -9.466 1.377 -10.322 1.00 15.00 C ATOM 0 HA PRO A 31 -11.568 1.278 -7.947 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.454 3.111 -7.505 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.243 1.373 -7.434 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.651 3.261 -9.694 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.736 1.870 -9.150 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.283 1.702 -11.346 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.152 0.335 -10.257 1.00 15.00 H new ATOM 493 N SER A 32 -12.813 3.298 -7.587 1.00 15.00 N ATOM 494 CA SER A 32 -13.638 4.480 -7.380 1.00 15.00 C ATOM 495 C SER A 32 -12.896 5.520 -6.548 1.00 15.00 C ATOM 496 O SER A 32 -11.704 5.376 -6.276 1.00 15.00 O ATOM 497 CB SER A 32 -14.949 4.100 -6.691 1.00 15.00 C ATOM 498 OG SER A 32 -15.947 5.081 -6.916 1.00 15.00 O ATOM 0 H SER A 32 -13.092 2.488 -7.033 1.00 15.00 H new ATOM 0 HA SER A 32 -13.862 4.912 -8.356 1.00 15.00 H new ATOM 0 HB2 SER A 32 -15.293 3.135 -7.064 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.781 3.987 -5.620 1.00 15.00 H new ATOM 0 HG SER A 32 -16.776 4.814 -6.467 1.00 15.00 H new ATOM 504 N GLU A 33 -13.608 6.567 -6.148 1.00 15.00 N ATOM 505 CA GLU A 33 -13.016 7.629 -5.346 1.00 15.00 C ATOM 506 C GLU A 33 -12.442 7.076 -4.045 1.00 15.00 C ATOM 507 O GLU A 33 -11.501 7.633 -3.485 1.00 15.00 O ATOM 508 CB GLU A 33 -14.057 8.706 -5.041 1.00 15.00 C ATOM 509 CG GLU A 33 -14.606 9.393 -6.281 1.00 15.00 C ATOM 510 CD GLU A 33 -15.930 8.807 -6.733 1.00 15.00 C ATOM 511 OE1 GLU A 33 -16.883 8.804 -5.926 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.012 8.354 -7.893 1.00 15.00 O ATOM 0 H GLU A 33 -14.595 6.703 -6.366 1.00 15.00 H new ATOM 0 HA GLU A 33 -12.202 8.072 -5.920 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.883 8.255 -4.490 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.610 9.456 -4.388 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.734 10.456 -6.077 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.880 9.309 -7.090 1.00 15.00 H new ATOM 519 N GLU A 34 -13.019 5.976 -3.569 1.00 15.00 N ATOM 520 CA GLU A 34 -12.565 5.348 -2.333 1.00 15.00 C ATOM 521 C GLU A 34 -11.205 4.683 -2.522 1.00 15.00 C ATOM 522 O GLU A 34 -10.234 5.034 -1.851 1.00 15.00 O ATOM 523 CB GLU A 34 -13.588 4.317 -1.856 1.00 15.00 C ATOM 524 CG GLU A 34 -13.442 3.949 -0.388 1.00 15.00 C ATOM 525 CD GLU A 34 -14.697 3.321 0.184 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.397 2.605 -0.564 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.982 3.543 1.379 1.00 15.00 O ATOM 0 H GLU A 34 -13.801 5.502 -4.020 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.463 6.127 -1.578 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.591 4.707 -2.026 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.491 3.415 -2.460 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.609 3.256 -0.272 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.195 4.843 0.184 1.00 15.00 H new ATOM 534 N ALA A 35 -11.142 3.719 -3.435 1.00 15.00 N ATOM 535 CA ALA A 35 -9.899 3.005 -3.706 1.00 15.00 C ATOM 536 C ALA A 35 -8.800 3.969 -4.138 1.00 15.00 C ATOM 537 O ALA A 35 -7.691 3.943 -3.607 1.00 15.00 O ATOM 538 CB ALA A 35 -10.122 1.942 -4.770 1.00 15.00 C ATOM 0 H ALA A 35 -11.936 3.415 -3.999 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.578 2.517 -2.786 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.186 1.417 -4.962 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -10.872 1.231 -4.423 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.468 2.414 -5.689 1.00 15.00 H new ATOM 544 N LYS A 36 -9.121 4.824 -5.102 1.00 15.00 N ATOM 545 CA LYS A 36 -8.175 5.807 -5.613 1.00 15.00 C ATOM 546 C LYS A 36 -7.521 6.573 -4.468 1.00 15.00 C ATOM 547 O LYS A 36 -6.299 6.563 -4.322 1.00 15.00 O ATOM 548 CB LYS A 36 -8.904 6.757 -6.571 1.00 15.00 C ATOM 549 CG LYS A 36 -8.107 7.986 -6.960 1.00 15.00 C ATOM 550 CD LYS A 36 -8.432 9.162 -6.053 1.00 15.00 C ATOM 551 CE LYS A 36 -9.313 10.183 -6.757 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.634 11.340 -5.877 1.00 15.00 N ATOM 0 H LYS A 36 -10.038 4.855 -5.548 1.00 15.00 H new ATOM 0 HA LYS A 36 -7.381 5.297 -6.157 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -9.169 6.209 -7.475 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -9.837 7.076 -6.107 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -7.041 7.764 -6.904 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -8.324 8.251 -7.995 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.936 8.802 -5.156 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.507 9.640 -5.729 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -8.809 10.539 -7.656 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -10.238 9.704 -7.079 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.236 12.013 -6.394 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -10.137 11.004 -5.031 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.753 11.813 -5.590 1.00 15.00 H new ATOM 566 N GLU A 37 -8.337 7.220 -3.646 1.00 15.00 N ATOM 567 CA GLU A 37 -7.819 7.966 -2.508 1.00 15.00 C ATOM 568 C GLU A 37 -7.015 7.043 -1.597 1.00 15.00 C ATOM 569 O GLU A 37 -6.078 7.476 -0.928 1.00 15.00 O ATOM 570 CB GLU A 37 -8.963 8.615 -1.724 1.00 15.00 C ATOM 571 CG GLU A 37 -8.902 10.134 -1.707 1.00 15.00 C ATOM 572 CD GLU A 37 -9.838 10.743 -0.680 1.00 15.00 C ATOM 573 OE1 GLU A 37 -9.623 10.512 0.528 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.784 11.449 -1.086 1.00 15.00 O ATOM 0 H GLU A 37 -9.352 7.243 -3.745 1.00 15.00 H new ATOM 0 HA GLU A 37 -7.164 8.754 -2.880 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.913 8.302 -2.157 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.944 8.247 -0.698 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.881 10.451 -1.496 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.156 10.515 -2.696 1.00 15.00 H new ATOM 581 N GLU A 38 -7.386 5.764 -1.584 1.00 15.00 N ATOM 582 CA GLU A 38 -6.699 4.775 -0.761 1.00 15.00 C ATOM 583 C GLU A 38 -5.326 4.445 -1.337 1.00 15.00 C ATOM 584 O GLU A 38 -4.309 4.595 -0.659 1.00 15.00 O ATOM 585 CB GLU A 38 -7.535 3.500 -0.645 1.00 15.00 C ATOM 586 CG GLU A 38 -8.448 3.481 0.569 1.00 15.00 C ATOM 587 CD GLU A 38 -7.762 2.932 1.806 1.00 15.00 C ATOM 588 OE1 GLU A 38 -7.682 1.693 1.939 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.305 3.742 2.639 1.00 15.00 O ATOM 0 H GLU A 38 -8.159 5.390 -2.135 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.564 5.202 0.233 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.139 3.388 -1.545 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -6.867 2.640 -0.600 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.798 4.493 0.771 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.328 2.877 0.348 1.00 15.00 H new ATOM 596 N LEU A 39 -5.295 3.997 -2.594 1.00 15.00 N ATOM 597 CA LEU A 39 -4.037 3.657 -3.249 1.00 15.00 C ATOM 598 C LEU A 39 -3.021 4.769 -3.049 1.00 15.00 C ATOM 599 O LEU A 39 -1.857 4.513 -2.740 1.00 15.00 O ATOM 600 CB LEU A 39 -4.251 3.419 -4.745 1.00 15.00 C ATOM 601 CG LEU A 39 -5.368 2.434 -5.096 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.310 2.068 -6.570 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.273 1.184 -4.233 1.00 15.00 C ATOM 0 H LEU A 39 -6.124 3.863 -3.173 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.659 2.739 -2.799 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.469 4.375 -5.221 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.318 3.054 -5.175 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.325 2.916 -4.896 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.111 1.367 -6.803 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.429 2.968 -7.173 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.348 1.606 -6.793 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -6.076 0.497 -4.498 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.311 0.699 -4.399 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.364 1.460 -3.182 1.00 15.00 H new ATOM 615 N ALA A 40 -3.472 6.009 -3.217 1.00 15.00 N ATOM 616 CA ALA A 40 -2.594 7.161 -3.042 1.00 15.00 C ATOM 617 C ALA A 40 -1.810 7.051 -1.735 1.00 15.00 C ATOM 618 O ALA A 40 -0.579 7.062 -1.736 1.00 15.00 O ATOM 619 CB ALA A 40 -3.394 8.454 -3.072 1.00 15.00 C ATOM 0 H ALA A 40 -4.432 6.241 -3.472 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.884 7.174 -3.869 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.721 9.301 -2.940 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.906 8.543 -4.030 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.129 8.446 -2.267 1.00 15.00 H new ATOM 625 N LYS A 41 -2.536 6.946 -0.621 1.00 15.00 N ATOM 626 CA LYS A 41 -1.915 6.836 0.698 1.00 15.00 C ATOM 627 C LYS A 41 -0.839 5.752 0.716 1.00 15.00 C ATOM 628 O LYS A 41 0.277 5.979 1.183 1.00 15.00 O ATOM 629 CB LYS A 41 -2.960 6.515 1.775 1.00 15.00 C ATOM 630 CG LYS A 41 -4.336 7.118 1.532 1.00 15.00 C ATOM 631 CD LYS A 41 -4.289 8.635 1.529 1.00 15.00 C ATOM 632 CE LYS A 41 -3.833 9.201 0.199 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.188 10.640 0.059 1.00 15.00 N ATOM 0 H LYS A 41 -3.556 6.935 -0.607 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.456 7.801 0.914 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.062 5.432 1.851 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -2.589 6.868 2.737 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -4.726 6.764 0.578 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.025 6.776 2.304 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -5.278 9.026 1.766 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -3.615 8.976 2.315 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.754 9.082 0.104 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.288 8.634 -0.613 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.859 10.990 -0.863 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -5.220 10.751 0.124 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -3.733 11.185 0.819 1.00 15.00 H new ATOM 647 N LYS A 42 -1.189 4.570 0.217 1.00 15.00 N ATOM 648 CA LYS A 42 -0.265 3.438 0.184 1.00 15.00 C ATOM 649 C LYS A 42 1.113 3.849 -0.328 1.00 15.00 C ATOM 650 O LYS A 42 2.132 3.538 0.291 1.00 15.00 O ATOM 651 CB LYS A 42 -0.835 2.320 -0.694 1.00 15.00 C ATOM 652 CG LYS A 42 -1.049 1.012 0.050 1.00 15.00 C ATOM 653 CD LYS A 42 -2.283 1.072 0.935 1.00 15.00 C ATOM 654 CE LYS A 42 -3.555 1.186 0.110 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.758 0.771 0.883 1.00 15.00 N ATOM 0 H LYS A 42 -2.110 4.370 -0.172 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.148 3.076 1.206 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.785 2.649 -1.115 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.159 2.146 -1.531 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.153 0.197 -0.666 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -0.173 0.791 0.660 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -2.330 0.178 1.557 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.208 1.925 1.609 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -3.678 2.215 -0.227 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -3.466 0.567 -0.782 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.604 0.863 0.285 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -4.653 -0.219 1.184 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.859 1.378 1.721 1.00 15.00 H new ATOM 669 N CYS A 43 1.141 4.539 -1.461 1.00 15.00 N ATOM 670 CA CYS A 43 2.400 4.981 -2.053 1.00 15.00 C ATOM 671 C CYS A 43 2.764 6.396 -1.603 1.00 15.00 C ATOM 672 O CYS A 43 3.854 6.884 -1.901 1.00 15.00 O ATOM 673 CB CYS A 43 2.331 4.933 -3.587 1.00 15.00 C ATOM 674 SG CYS A 43 1.051 3.843 -4.259 1.00 15.00 S ATOM 0 H CYS A 43 0.309 4.805 -1.988 1.00 15.00 H new ATOM 0 HA CYS A 43 3.175 4.296 -1.707 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.160 5.943 -3.960 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.299 4.611 -3.970 1.00 15.00 H new ATOM 0 HG CYS A 43 -0.111 4.204 -3.801 1.00 15.00 H new ATOM 680 N GLY A 44 1.846 7.059 -0.903 1.00 15.00 N ATOM 681 CA GLY A 44 2.103 8.417 -0.453 1.00 15.00 C ATOM 682 C GLY A 44 2.428 9.342 -1.612 1.00 15.00 C ATOM 683 O GLY A 44 3.042 10.393 -1.429 1.00 15.00 O ATOM 0 H GLY A 44 0.935 6.683 -0.641 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.230 8.795 0.080 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.932 8.415 0.254 1.00 15.00 H new ATOM 687 N ILE A 45 2.022 8.931 -2.809 1.00 15.00 N ATOM 688 CA ILE A 45 2.269 9.700 -4.021 1.00 15.00 C ATOM 689 C ILE A 45 1.073 10.582 -4.388 1.00 15.00 C ATOM 690 O ILE A 45 0.513 11.272 -3.535 1.00 15.00 O ATOM 691 CB ILE A 45 2.656 8.750 -5.192 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.504 7.816 -5.650 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.861 7.914 -4.791 1.00 15.00 C ATOM 694 CD1 ILE A 45 0.300 7.720 -4.728 1.00 15.00 C ATOM 0 H ILE A 45 1.515 8.060 -2.965 1.00 15.00 H new ATOM 0 HA ILE A 45 3.107 10.371 -3.830 1.00 15.00 H new ATOM 0 HB ILE A 45 2.890 9.389 -6.043 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.159 8.154 -6.627 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.911 6.814 -5.785 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.132 7.249 -5.611 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.701 8.571 -4.565 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.616 7.322 -3.909 1.00 15.00 H new ATOM 0 HD11 ILE A 45 -0.434 7.038 -5.158 1.00 15.00 H new ATOM 0 HD12 ILE A 45 0.616 7.346 -3.754 1.00 15.00 H new ATOM 0 HD13 ILE A 45 -0.147 8.707 -4.610 1.00 15.00 H new ATOM 706 N THR A 46 0.669 10.522 -5.642 1.00 15.00 N ATOM 707 CA THR A 46 -0.461 11.253 -6.140 1.00 15.00 C ATOM 708 C THR A 46 -1.223 10.300 -7.006 1.00 15.00 C ATOM 709 O THR A 46 -0.644 9.576 -7.810 1.00 15.00 O ATOM 710 CB THR A 46 -0.057 12.484 -6.937 1.00 15.00 C ATOM 711 OG1 THR A 46 0.806 12.133 -8.005 1.00 15.00 O ATOM 712 CG2 THR A 46 0.635 13.542 -6.106 1.00 15.00 C ATOM 0 H THR A 46 1.131 9.951 -6.350 1.00 15.00 H new ATOM 0 HA THR A 46 -1.060 11.624 -5.308 1.00 15.00 H new ATOM 0 HB THR A 46 -0.992 12.902 -7.310 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.052 12.939 -8.505 1.00 15.00 H new ATOM 0 HG21 THR A 46 0.894 14.390 -6.739 1.00 15.00 H new ATOM 0 HG22 THR A 46 -0.032 13.874 -5.310 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.542 13.125 -5.669 1.00 15.00 H new ATOM 720 N VAL A 47 -2.498 10.245 -6.792 1.00 15.00 N ATOM 721 CA VAL A 47 -3.324 9.326 -7.491 1.00 15.00 C ATOM 722 C VAL A 47 -3.115 9.323 -8.977 1.00 15.00 C ATOM 723 O VAL A 47 -3.241 8.281 -9.596 1.00 15.00 O ATOM 724 CB VAL A 47 -4.769 9.538 -7.095 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.718 9.456 -8.269 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.036 8.499 -6.067 1.00 15.00 C ATOM 0 H VAL A 47 -2.993 10.838 -6.126 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.025 8.322 -7.189 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.935 10.543 -6.706 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.739 9.616 -7.923 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.459 10.221 -9.001 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.641 8.472 -8.731 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.067 8.583 -5.724 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.876 7.511 -6.498 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.361 8.640 -5.223 1.00 15.00 H new ATOM 736 N SER A 48 -2.753 10.438 -9.562 1.00 15.00 N ATOM 737 CA SER A 48 -2.502 10.420 -10.993 1.00 15.00 C ATOM 738 C SER A 48 -1.428 9.373 -11.270 1.00 15.00 C ATOM 739 O SER A 48 -1.429 8.726 -12.317 1.00 15.00 O ATOM 740 CB SER A 48 -2.084 11.797 -11.512 1.00 15.00 C ATOM 741 OG SER A 48 -1.816 11.759 -12.902 1.00 15.00 O ATOM 0 H SER A 48 -2.628 11.338 -9.099 1.00 15.00 H new ATOM 0 HA SER A 48 -3.419 10.162 -11.522 1.00 15.00 H new ATOM 0 HB2 SER A 48 -2.874 12.520 -11.311 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.197 12.137 -10.977 1.00 15.00 H new ATOM 0 HG SER A 48 -1.553 12.652 -13.209 1.00 15.00 H new ATOM 747 N GLN A 49 -0.560 9.154 -10.278 1.00 15.00 N ATOM 748 CA GLN A 49 0.458 8.119 -10.378 1.00 15.00 C ATOM 749 C GLN A 49 -0.278 6.792 -10.503 1.00 15.00 C ATOM 750 O GLN A 49 0.066 5.937 -11.316 1.00 15.00 O ATOM 751 CB GLN A 49 1.364 8.122 -9.137 1.00 15.00 C ATOM 752 CG GLN A 49 2.840 7.968 -9.461 1.00 15.00 C ATOM 753 CD GLN A 49 3.444 9.233 -10.040 1.00 15.00 C ATOM 754 OE1 GLN A 49 3.403 9.457 -11.249 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.009 10.068 -9.176 1.00 15.00 N ATOM 0 H GLN A 49 -0.546 9.679 -9.404 1.00 15.00 H new ATOM 0 HA GLN A 49 1.102 8.291 -11.240 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.216 9.054 -8.592 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.060 7.312 -8.474 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.380 7.693 -8.555 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.969 7.150 -10.170 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.020 9.842 -8.181 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.432 10.935 -9.507 1.00 15.00 H new ATOM 764 N VAL A 50 -1.347 6.683 -9.713 1.00 15.00 N ATOM 765 CA VAL A 50 -2.231 5.537 -9.719 1.00 15.00 C ATOM 766 C VAL A 50 -3.221 5.712 -10.867 1.00 15.00 C ATOM 767 O VAL A 50 -3.265 4.906 -11.792 1.00 15.00 O ATOM 768 CB VAL A 50 -2.988 5.435 -8.373 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.137 4.435 -8.438 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.025 5.075 -7.250 1.00 15.00 C ATOM 0 H VAL A 50 -1.619 7.404 -9.044 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.656 4.620 -9.852 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.423 6.413 -8.166 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.640 4.396 -7.472 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.847 4.746 -9.205 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.746 3.448 -8.684 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.572 5.007 -6.310 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.555 4.116 -7.467 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.257 5.844 -7.168 1.00 15.00 H new ATOM 780 N SER A 51 -3.996 6.800 -10.806 1.00 15.00 N ATOM 781 CA SER A 51 -4.973 7.124 -11.840 1.00 15.00 C ATOM 782 C SER A 51 -4.453 6.760 -13.231 1.00 15.00 C ATOM 783 O SER A 51 -5.151 6.126 -14.023 1.00 15.00 O ATOM 784 CB SER A 51 -5.329 8.612 -11.780 1.00 15.00 C ATOM 785 OG SER A 51 -4.977 9.287 -12.977 1.00 15.00 O ATOM 0 H SER A 51 -3.961 7.474 -10.042 1.00 15.00 H new ATOM 0 HA SER A 51 -5.870 6.534 -11.653 1.00 15.00 H new ATOM 0 HB2 SER A 51 -6.399 8.723 -11.601 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.815 9.075 -10.937 1.00 15.00 H new ATOM 0 HG SER A 51 -5.221 10.233 -12.903 1.00 15.00 H new ATOM 791 N ASN A 52 -3.223 7.169 -13.513 1.00 15.00 N ATOM 792 CA ASN A 52 -2.596 6.893 -14.804 1.00 15.00 C ATOM 793 C ASN A 52 -2.115 5.444 -14.911 1.00 15.00 C ATOM 794 O ASN A 52 -2.332 4.785 -15.927 1.00 15.00 O ATOM 795 CB ASN A 52 -1.425 7.849 -15.041 1.00 15.00 C ATOM 796 CG ASN A 52 -1.260 8.206 -16.505 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.299 7.795 -17.153 1.00 15.00 O ATOM 798 ND2 ASN A 52 -2.203 8.979 -17.033 1.00 15.00 N ATOM 0 H ASN A 52 -2.636 7.695 -12.865 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.354 7.048 -15.572 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.580 8.760 -14.463 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.506 7.392 -14.675 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.147 9.254 -18.014 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.983 9.297 -16.458 1.00 15.00 H new ATOM 805 N TRP A 53 -1.446 4.958 -13.865 1.00 15.00 N ATOM 806 CA TRP A 53 -0.913 3.593 -13.849 1.00 15.00 C ATOM 807 C TRP A 53 -1.915 2.575 -14.370 1.00 15.00 C ATOM 808 O TRP A 53 -1.559 1.668 -15.123 1.00 15.00 O ATOM 809 CB TRP A 53 -0.529 3.194 -12.428 1.00 15.00 C ATOM 810 CG TRP A 53 0.149 1.862 -12.343 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.483 1.622 -12.181 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.483 0.581 -12.414 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.717 0.267 -12.146 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.523 -0.392 -12.288 1.00 15.00 C ATOM 815 CE3 TRP A 53 -1.806 0.166 -12.571 1.00 15.00 C ATOM 816 CZ2 TRP A 53 0.244 -1.757 -12.314 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.082 -1.184 -12.597 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.060 -2.133 -12.469 1.00 15.00 C ATOM 0 H TRP A 53 -1.259 5.490 -13.015 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.041 3.593 -14.503 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.130 3.955 -12.011 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.426 3.176 -11.809 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.243 2.384 -12.093 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.629 -0.175 -12.033 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.601 0.891 -12.670 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 1.030 -2.491 -12.215 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.103 -1.515 -12.718 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.308 -3.184 -12.493 1.00 15.00 H new ATOM 829 N PHE A 54 -3.159 2.708 -13.940 1.00 15.00 N ATOM 830 CA PHE A 54 -4.197 1.775 -14.337 1.00 15.00 C ATOM 831 C PHE A 54 -4.617 2.004 -15.781 1.00 15.00 C ATOM 832 O PHE A 54 -4.697 1.064 -16.572 1.00 15.00 O ATOM 833 CB PHE A 54 -5.405 1.890 -13.406 1.00 15.00 C ATOM 834 CG PHE A 54 -5.085 1.544 -11.980 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.120 2.252 -11.286 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.742 0.510 -11.336 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.814 1.946 -9.982 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.441 0.194 -10.024 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.475 0.913 -9.345 1.00 15.00 C ATOM 0 H PHE A 54 -3.473 3.452 -13.317 1.00 15.00 H new ATOM 0 HA PHE A 54 -3.790 0.767 -14.259 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.793 2.908 -13.448 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.196 1.232 -13.764 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.598 3.059 -11.778 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.497 -0.055 -11.863 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.059 2.511 -9.456 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.960 -0.614 -9.530 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.238 0.668 -8.320 1.00 15.00 H new ATOM 849 N GLY A 55 -4.880 3.258 -16.117 1.00 15.00 N ATOM 850 CA GLY A 55 -5.288 3.591 -17.471 1.00 15.00 C ATOM 851 C GLY A 55 -4.147 3.504 -18.472 1.00 15.00 C ATOM 852 O GLY A 55 -4.355 3.685 -19.672 1.00 15.00 O ATOM 0 H GLY A 55 -4.819 4.052 -15.479 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.088 2.918 -17.780 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.699 4.601 -17.483 1.00 15.00 H new ATOM 856 N ASN A 56 -2.940 3.227 -17.983 1.00 15.00 N ATOM 857 CA ASN A 56 -1.771 3.118 -18.844 1.00 15.00 C ATOM 858 C ASN A 56 -1.486 1.664 -19.194 1.00 15.00 C ATOM 859 O ASN A 56 -1.150 1.355 -20.330 1.00 15.00 O ATOM 860 CB ASN A 56 -0.547 3.739 -18.168 1.00 15.00 C ATOM 861 CG ASN A 56 0.393 4.388 -19.164 1.00 15.00 C ATOM 862 OD1 ASN A 56 1.591 4.105 -19.181 1.00 15.00 O ATOM 863 ND2 ASN A 56 -0.148 5.265 -20.001 1.00 15.00 N ATOM 0 H ASN A 56 -2.749 3.074 -16.993 1.00 15.00 H new ATOM 0 HA ASN A 56 -1.982 3.662 -19.765 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.874 4.484 -17.442 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.011 2.968 -17.614 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.434 5.735 -20.694 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -1.146 5.469 -19.951 1.00 15.00 H new ATOM 870 N LYS A 57 -1.604 0.784 -18.203 1.00 15.00 N ATOM 871 CA LYS A 57 -1.353 -0.643 -18.399 1.00 15.00 C ATOM 872 C LYS A 57 -2.570 -1.362 -18.976 1.00 15.00 C ATOM 873 O LYS A 57 -2.436 -2.414 -19.599 1.00 15.00 O ATOM 874 CB LYS A 57 -0.942 -1.289 -17.076 1.00 15.00 C ATOM 875 CG LYS A 57 0.115 -2.369 -17.226 1.00 15.00 C ATOM 876 CD LYS A 57 1.463 -1.910 -16.693 1.00 15.00 C ATOM 877 CE LYS A 57 2.507 -3.011 -16.794 1.00 15.00 C ATOM 878 NZ LYS A 57 3.621 -2.809 -15.827 1.00 15.00 N ATOM 0 H LYS A 57 -1.873 1.035 -17.252 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.541 -0.739 -19.120 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.566 -0.516 -16.406 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.824 -1.720 -16.603 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.202 -3.265 -16.693 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.212 -2.641 -18.277 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.798 -1.037 -17.253 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.358 -1.601 -15.653 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.036 -3.976 -16.609 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.907 -3.041 -17.808 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 4.312 -3.580 -15.927 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 4.087 -1.899 -16.019 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.243 -2.806 -14.858 1.00 15.00 H new