USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 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 24 SER OG : rot -117:sc= 1.06 USER MOD Set 1.2: A 25 HIS : no HD1:sc= 0 X(o=1.1,f=0.92) USER MOD Single : A 13 GLN : amide:sc= -4.53 K(o=-4.5,f=-5.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0179 X(o=-0.018,f=-0.43) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.315 K(o=-0.31,f=-2.6!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0129 USER MOD Single : A 36 LYS NZ :NH3+ -146:sc= -1.74 (180deg=-5.15!) USER MOD Single : A 41 LYS NZ :NH3+ -123:sc= 0.98 (180deg=-1.75) USER MOD Single : A 42 LYS NZ :NH3+ 172:sc= 0.448 (180deg=0.412) USER MOD Single : A 43 CYS SG : rot 74:sc= -2.86! USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.4 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.285 X(o=-0.29,f=-0.04) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.288 F(o=-1.6,f=-0.29) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.380 -0.789 -3.256 1.00 15.00 N ATOM 187 CA GLN A 13 6.486 -1.910 -3.530 1.00 15.00 C ATOM 188 C GLN A 13 5.063 -1.447 -3.842 1.00 15.00 C ATOM 189 O GLN A 13 4.100 -2.167 -3.584 1.00 15.00 O ATOM 190 CB GLN A 13 6.477 -2.878 -2.349 1.00 15.00 C ATOM 191 CG GLN A 13 7.554 -3.947 -2.439 1.00 15.00 C ATOM 192 CD GLN A 13 7.336 -4.895 -3.604 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.733 -5.957 -3.449 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.828 -4.516 -4.779 1.00 15.00 N ATOM 0 HA GLN A 13 6.865 -2.421 -4.415 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.610 -2.315 -1.425 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.501 -3.360 -2.290 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.528 -3.469 -2.541 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.574 -4.517 -1.510 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.321 -3.627 -4.863 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.712 -5.114 -5.597 1.00 15.00 H new ATOM 203 N ALA A 14 4.928 -0.252 -4.404 1.00 15.00 N ATOM 204 CA ALA A 14 3.615 0.274 -4.750 1.00 15.00 C ATOM 205 C ALA A 14 3.123 -0.346 -6.051 1.00 15.00 C ATOM 206 O ALA A 14 1.963 -0.740 -6.168 1.00 15.00 O ATOM 207 CB ALA A 14 3.661 1.790 -4.862 1.00 15.00 C ATOM 0 H ALA A 14 5.707 0.367 -4.628 1.00 15.00 H new ATOM 0 HA ALA A 14 2.915 0.011 -3.957 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.671 2.166 -5.121 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.973 2.216 -3.908 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.372 2.076 -5.637 1.00 15.00 H new ATOM 213 N THR A 15 4.018 -0.441 -7.026 1.00 15.00 N ATOM 214 CA THR A 15 3.685 -1.027 -8.318 1.00 15.00 C ATOM 215 C THR A 15 3.195 -2.461 -8.140 1.00 15.00 C ATOM 216 O THR A 15 2.438 -2.973 -8.964 1.00 15.00 O ATOM 217 CB THR A 15 4.908 -1.000 -9.235 1.00 15.00 C ATOM 218 OG1 THR A 15 5.216 0.327 -9.623 1.00 15.00 O ATOM 219 CG2 THR A 15 4.742 -1.821 -10.497 1.00 15.00 C ATOM 0 H THR A 15 4.982 -0.119 -6.946 1.00 15.00 H new ATOM 0 HA THR A 15 2.887 -0.440 -8.773 1.00 15.00 H new ATOM 0 HB THR A 15 5.713 -1.439 -8.645 1.00 15.00 H new ATOM 0 HG1 THR A 15 6.002 0.323 -10.208 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.650 -1.753 -11.097 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.559 -2.862 -10.232 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.898 -1.439 -11.071 1.00 15.00 H new ATOM 227 N GLU A 16 3.609 -3.096 -7.046 1.00 15.00 N ATOM 228 CA GLU A 16 3.181 -4.459 -6.759 1.00 15.00 C ATOM 229 C GLU A 16 1.792 -4.416 -6.145 1.00 15.00 C ATOM 230 O GLU A 16 0.975 -5.313 -6.342 1.00 15.00 O ATOM 231 CB GLU A 16 4.177 -5.174 -5.834 1.00 15.00 C ATOM 232 CG GLU A 16 4.118 -4.729 -4.380 1.00 15.00 C ATOM 233 CD GLU A 16 4.005 -5.896 -3.418 1.00 15.00 C ATOM 234 OE1 GLU A 16 3.439 -6.938 -3.813 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.481 -5.769 -2.271 1.00 15.00 O ATOM 0 H GLU A 16 4.235 -2.691 -6.350 1.00 15.00 H new ATOM 0 HA GLU A 16 3.149 -5.030 -7.687 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.991 -6.247 -5.880 1.00 15.00 H new ATOM 0 HB3 GLU A 16 5.186 -5.009 -6.211 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.013 -4.153 -4.143 1.00 15.00 H new ATOM 0 HG3 GLU A 16 3.265 -4.065 -4.241 1.00 15.00 H new ATOM 242 N ILE A 17 1.530 -3.328 -5.433 1.00 15.00 N ATOM 243 CA ILE A 17 0.240 -3.099 -4.817 1.00 15.00 C ATOM 244 C ILE A 17 -0.767 -2.789 -5.910 1.00 15.00 C ATOM 245 O ILE A 17 -1.852 -3.364 -5.968 1.00 15.00 O ATOM 246 CB ILE A 17 0.326 -1.905 -3.836 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.915 -2.322 -2.478 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.039 -1.256 -3.647 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.067 -3.815 -2.291 1.00 15.00 C ATOM 0 H ILE A 17 2.208 -2.584 -5.269 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.067 -3.986 -4.262 1.00 15.00 H new ATOM 0 HB ILE A 17 1.001 -1.173 -4.279 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.892 -1.853 -2.361 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.277 -1.933 -1.685 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.951 -0.420 -2.953 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.406 -0.894 -4.607 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.738 -1.989 -3.245 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.489 -4.017 -1.307 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.091 -4.293 -2.373 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.731 -4.212 -3.059 1.00 15.00 H new ATOM 261 N LEU A 18 -0.367 -1.878 -6.784 1.00 15.00 N ATOM 262 CA LEU A 18 -1.181 -1.460 -7.909 1.00 15.00 C ATOM 263 C LEU A 18 -1.359 -2.609 -8.890 1.00 15.00 C ATOM 264 O LEU A 18 -2.471 -2.903 -9.329 1.00 15.00 O ATOM 265 CB LEU A 18 -0.494 -0.295 -8.606 1.00 15.00 C ATOM 266 CG LEU A 18 -0.227 0.919 -7.715 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.539 1.987 -8.480 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.534 1.478 -7.171 1.00 15.00 C ATOM 0 H LEU A 18 0.536 -1.407 -6.730 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.164 -1.155 -7.550 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.454 -0.643 -9.015 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.109 0.019 -9.449 1.00 15.00 H new ATOM 0 HG LEU A 18 0.386 0.600 -6.872 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.719 2.842 -7.829 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.493 1.580 -8.817 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.045 2.305 -9.344 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.325 2.341 -6.539 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.173 1.781 -8.000 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.041 0.712 -6.584 1.00 15.00 H new ATOM 280 N ASN A 19 -0.250 -3.259 -9.223 1.00 15.00 N ATOM 281 CA ASN A 19 -0.270 -4.385 -10.147 1.00 15.00 C ATOM 282 C ASN A 19 -1.110 -5.512 -9.572 1.00 15.00 C ATOM 283 O ASN A 19 -1.976 -6.066 -10.250 1.00 15.00 O ATOM 284 CB ASN A 19 1.152 -4.876 -10.424 1.00 15.00 C ATOM 285 CG ASN A 19 1.185 -6.008 -11.432 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.594 -5.914 -12.509 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.878 -7.087 -11.088 1.00 15.00 N ATOM 0 H ASN A 19 0.676 -3.024 -8.866 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.711 -4.057 -11.088 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.755 -4.046 -10.793 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.607 -5.210 -9.491 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.936 -7.881 -11.726 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.352 -7.122 -10.186 1.00 15.00 H new ATOM 294 N GLU A 20 -0.860 -5.836 -8.309 1.00 15.00 N ATOM 295 CA GLU A 20 -1.605 -6.885 -7.634 1.00 15.00 C ATOM 296 C GLU A 20 -3.040 -6.437 -7.391 1.00 15.00 C ATOM 297 O GLU A 20 -3.955 -7.257 -7.337 1.00 15.00 O ATOM 298 CB GLU A 20 -0.937 -7.252 -6.307 1.00 15.00 C ATOM 299 CG GLU A 20 -1.445 -8.556 -5.712 1.00 15.00 C ATOM 300 CD GLU A 20 -2.352 -8.336 -4.517 1.00 15.00 C ATOM 301 OE1 GLU A 20 -1.908 -7.693 -3.544 1.00 15.00 O ATOM 302 OE2 GLU A 20 -3.508 -8.809 -4.556 1.00 15.00 O ATOM 0 H GLU A 20 -0.147 -5.386 -7.734 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.613 -7.768 -8.273 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.140 -7.327 -6.460 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.102 -6.447 -5.591 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -1.986 -9.114 -6.476 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -0.596 -9.169 -5.411 1.00 15.00 H new ATOM 309 N TYR A 21 -3.235 -5.124 -7.255 1.00 15.00 N ATOM 310 CA TYR A 21 -4.571 -4.581 -7.029 1.00 15.00 C ATOM 311 C TYR A 21 -5.344 -4.492 -8.338 1.00 15.00 C ATOM 312 O TYR A 21 -6.567 -4.615 -8.361 1.00 15.00 O ATOM 313 CB TYR A 21 -4.489 -3.199 -6.384 1.00 15.00 C ATOM 314 CG TYR A 21 -5.840 -2.553 -6.176 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.799 -3.149 -5.367 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.159 -1.351 -6.794 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.037 -2.565 -5.179 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.394 -0.760 -6.611 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.330 -1.372 -5.804 1.00 15.00 C ATOM 320 OH TYR A 21 -9.562 -0.787 -5.619 1.00 15.00 O ATOM 0 H TYR A 21 -2.493 -4.426 -7.297 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.097 -5.256 -6.354 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.983 -3.284 -5.422 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.876 -2.550 -7.010 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.573 -4.084 -4.877 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.429 -0.870 -7.428 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.771 -3.041 -4.546 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.625 0.176 -7.097 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.905 -1.021 -4.731 1.00 15.00 H new ATOM 330 N PHE A 22 -4.617 -4.266 -9.423 1.00 15.00 N ATOM 331 CA PHE A 22 -5.221 -4.147 -10.745 1.00 15.00 C ATOM 332 C PHE A 22 -5.495 -5.522 -11.349 1.00 15.00 C ATOM 333 O PHE A 22 -6.494 -5.718 -12.042 1.00 15.00 O ATOM 334 CB PHE A 22 -4.300 -3.342 -11.661 1.00 15.00 C ATOM 335 CG PHE A 22 -4.786 -3.233 -13.078 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.129 -3.027 -13.354 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.895 -3.332 -14.136 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.574 -2.924 -14.660 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.334 -3.229 -15.442 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.675 -3.024 -15.704 1.00 15.00 C ATOM 0 H PHE A 22 -3.602 -4.161 -9.414 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.174 -3.628 -10.644 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.183 -2.339 -11.250 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.312 -3.803 -11.662 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.835 -2.946 -12.541 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.846 -3.491 -13.937 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.623 -2.766 -14.863 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.630 -3.309 -16.257 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.020 -2.942 -16.724 1.00 15.00 H new ATOM 350 N TYR A 23 -4.602 -6.468 -11.084 1.00 15.00 N ATOM 351 CA TYR A 23 -4.745 -7.822 -11.602 1.00 15.00 C ATOM 352 C TYR A 23 -5.739 -8.629 -10.770 1.00 15.00 C ATOM 353 O TYR A 23 -6.783 -9.041 -11.268 1.00 15.00 O ATOM 354 CB TYR A 23 -3.388 -8.528 -11.619 1.00 15.00 C ATOM 355 CG TYR A 23 -2.607 -8.310 -12.895 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.319 -7.029 -13.346 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.158 -9.388 -13.648 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.606 -6.827 -14.512 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.443 -9.194 -14.815 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.170 -7.912 -15.242 1.00 15.00 C ATOM 361 OH TYR A 23 -0.460 -7.715 -16.404 1.00 15.00 O ATOM 0 H TYR A 23 -3.770 -6.321 -10.512 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.128 -7.753 -12.620 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.794 -8.176 -10.775 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.543 -9.597 -11.476 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.658 -6.176 -12.776 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.371 -10.393 -13.316 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.391 -5.824 -14.850 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -1.100 -10.042 -15.389 1.00 15.00 H new ATOM 0 HH TYR A 23 -0.227 -8.582 -16.796 1.00 15.00 H new ATOM 371 N SER A 24 -5.407 -8.835 -9.495 1.00 15.00 N ATOM 372 CA SER A 24 -6.266 -9.565 -8.564 1.00 15.00 C ATOM 373 C SER A 24 -7.719 -9.224 -8.816 1.00 15.00 C ATOM 374 O SER A 24 -8.617 -10.060 -8.712 1.00 15.00 O ATOM 375 CB SER A 24 -5.890 -9.232 -7.119 1.00 15.00 C ATOM 376 OG SER A 24 -6.278 -7.912 -6.783 1.00 15.00 O ATOM 0 H SER A 24 -4.537 -8.501 -9.080 1.00 15.00 H new ATOM 0 HA SER A 24 -6.122 -10.634 -8.724 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.370 -9.939 -6.443 1.00 15.00 H new ATOM 0 HB3 SER A 24 -4.814 -9.343 -6.985 1.00 15.00 H new ATOM 0 HG SER A 24 -5.482 -7.381 -6.571 1.00 15.00 H new ATOM 382 N HIS A 25 -7.915 -7.953 -9.115 1.00 15.00 N ATOM 383 CA HIS A 25 -9.219 -7.392 -9.357 1.00 15.00 C ATOM 384 C HIS A 25 -9.399 -7.008 -10.821 1.00 15.00 C ATOM 385 O HIS A 25 -10.038 -6.004 -11.137 1.00 15.00 O ATOM 386 CB HIS A 25 -9.352 -6.166 -8.479 1.00 15.00 C ATOM 387 CG HIS A 25 -9.560 -6.497 -7.039 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.607 -7.270 -6.591 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.830 -6.180 -5.945 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.513 -7.416 -5.283 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.443 -6.764 -4.866 1.00 15.00 N ATOM 0 H HIS A 25 -7.157 -7.276 -9.196 1.00 15.00 H new ATOM 0 HA HIS A 25 -9.987 -8.130 -9.124 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.455 -5.556 -8.579 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.189 -5.563 -8.832 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -7.933 -5.579 -5.925 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.195 -7.974 -4.659 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.124 -6.704 -3.899 1.00 15.00 H new ATOM 400 N LEU A 26 -8.828 -7.807 -11.707 1.00 15.00 N ATOM 401 CA LEU A 26 -8.915 -7.553 -13.136 1.00 15.00 C ATOM 402 C LEU A 26 -10.335 -7.780 -13.647 1.00 15.00 C ATOM 403 O LEU A 26 -10.727 -7.237 -14.680 1.00 15.00 O ATOM 404 CB LEU A 26 -7.921 -8.445 -13.882 1.00 15.00 C ATOM 405 CG LEU A 26 -8.113 -8.524 -15.397 1.00 15.00 C ATOM 406 CD1 LEU A 26 -8.197 -7.129 -15.999 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.976 -9.313 -16.029 1.00 15.00 C ATOM 0 H LEU A 26 -8.296 -8.642 -11.460 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.661 -6.509 -13.321 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.913 -8.083 -13.680 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.986 -9.453 -13.472 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.051 -9.040 -15.603 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -8.334 -7.206 -17.078 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -9.042 -6.595 -15.563 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -7.276 -6.585 -15.788 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.123 -9.363 -17.108 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.028 -8.820 -15.815 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.961 -10.322 -15.618 1.00 15.00 H new ATOM 419 N SER A 27 -11.108 -8.578 -12.916 1.00 15.00 N ATOM 420 CA SER A 27 -12.485 -8.861 -13.300 1.00 15.00 C ATOM 421 C SER A 27 -13.304 -7.575 -13.349 1.00 15.00 C ATOM 422 O SER A 27 -14.267 -7.466 -14.108 1.00 15.00 O ATOM 423 CB SER A 27 -13.119 -9.848 -12.319 1.00 15.00 C ATOM 424 OG SER A 27 -13.921 -10.800 -12.997 1.00 15.00 O ATOM 0 H SER A 27 -10.805 -9.038 -12.058 1.00 15.00 H new ATOM 0 HA SER A 27 -12.478 -9.307 -14.294 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.337 -10.360 -11.758 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.727 -9.306 -11.595 1.00 15.00 H new ATOM 0 HG SER A 27 -14.313 -11.420 -12.347 1.00 15.00 H new ATOM 430 N ASN A 28 -12.913 -6.601 -12.531 1.00 15.00 N ATOM 431 CA ASN A 28 -13.605 -5.319 -12.479 1.00 15.00 C ATOM 432 C ASN A 28 -12.897 -4.361 -11.520 1.00 15.00 C ATOM 433 O ASN A 28 -13.355 -4.140 -10.399 1.00 15.00 O ATOM 434 CB ASN A 28 -15.060 -5.522 -12.044 1.00 15.00 C ATOM 435 CG ASN A 28 -16.043 -4.850 -12.982 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.651 -4.129 -13.900 1.00 15.00 O ATOM 437 ND2 ASN A 28 -17.331 -5.082 -12.756 1.00 15.00 N ATOM 0 H ASN A 28 -12.119 -6.677 -11.895 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.591 -4.880 -13.476 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.277 -6.589 -11.998 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.194 -5.126 -11.037 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -18.039 -4.656 -13.355 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -17.613 -5.686 -11.984 1.00 15.00 H new ATOM 444 N PRO A 29 -11.764 -3.780 -11.951 1.00 15.00 N ATOM 445 CA PRO A 29 -10.989 -2.851 -11.136 1.00 15.00 C ATOM 446 C PRO A 29 -11.533 -1.425 -11.207 1.00 15.00 C ATOM 447 O PRO A 29 -12.221 -0.973 -10.291 1.00 15.00 O ATOM 448 CB PRO A 29 -9.577 -2.925 -11.740 1.00 15.00 C ATOM 449 CG PRO A 29 -9.679 -3.785 -12.967 1.00 15.00 C ATOM 450 CD PRO A 29 -11.142 -3.982 -13.258 1.00 15.00 C ATOM 0 HA PRO A 29 -11.022 -3.114 -10.079 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.212 -1.930 -11.994 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.872 -3.351 -11.026 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.180 -3.309 -13.812 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.187 -4.744 -12.805 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.508 -3.266 -13.994 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.345 -4.978 -13.653 1.00 15.00 H new ATOM 458 N TYR A 30 -11.225 -0.723 -12.298 1.00 15.00 N ATOM 459 CA TYR A 30 -11.682 0.653 -12.492 1.00 15.00 C ATOM 460 C TYR A 30 -11.605 1.453 -11.191 1.00 15.00 C ATOM 461 O TYR A 30 -12.630 1.815 -10.613 1.00 15.00 O ATOM 462 CB TYR A 30 -13.111 0.661 -13.034 1.00 15.00 C ATOM 463 CG TYR A 30 -13.185 0.624 -14.544 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.297 -0.149 -15.283 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.141 1.361 -15.231 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.361 -0.187 -16.663 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.211 1.328 -16.612 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.319 0.553 -17.322 1.00 15.00 C ATOM 469 OH TYR A 30 -13.385 0.518 -18.696 1.00 15.00 O ATOM 0 H TYR A 30 -10.658 -1.087 -13.064 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.022 1.129 -13.217 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.649 -0.197 -12.631 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.622 1.554 -12.675 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.544 -0.730 -14.770 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.841 1.970 -14.678 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.664 -0.793 -17.222 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -14.961 1.906 -17.131 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.116 1.094 -19.003 1.00 15.00 H new ATOM 479 N PRO A 31 -10.382 1.736 -10.712 1.00 15.00 N ATOM 480 CA PRO A 31 -10.172 2.490 -9.473 1.00 15.00 C ATOM 481 C PRO A 31 -10.974 3.786 -9.434 1.00 15.00 C ATOM 482 O PRO A 31 -10.581 4.789 -10.027 1.00 15.00 O ATOM 483 CB PRO A 31 -8.674 2.794 -9.492 1.00 15.00 C ATOM 484 CG PRO A 31 -8.077 1.701 -10.305 1.00 15.00 C ATOM 485 CD PRO A 31 -9.107 1.337 -11.339 1.00 15.00 C ATOM 0 HA PRO A 31 -10.499 1.928 -8.598 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.474 3.770 -9.933 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.260 2.809 -8.484 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.150 2.028 -10.777 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.831 0.842 -9.681 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -8.938 1.866 -12.277 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.088 0.271 -11.566 1.00 15.00 H new ATOM 493 N SER A 32 -12.097 3.760 -8.724 1.00 15.00 N ATOM 494 CA SER A 32 -12.948 4.935 -8.601 1.00 15.00 C ATOM 495 C SER A 32 -12.317 5.956 -7.660 1.00 15.00 C ATOM 496 O SER A 32 -11.158 5.819 -7.269 1.00 15.00 O ATOM 497 CB SER A 32 -14.333 4.538 -8.087 1.00 15.00 C ATOM 498 OG SER A 32 -14.677 3.229 -8.505 1.00 15.00 O ATOM 0 H SER A 32 -12.438 2.938 -8.226 1.00 15.00 H new ATOM 0 HA SER A 32 -13.053 5.386 -9.588 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.349 4.591 -6.998 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.076 5.247 -8.452 1.00 15.00 H new ATOM 0 HG SER A 32 -15.566 2.999 -8.162 1.00 15.00 H new ATOM 504 N GLU A 33 -13.085 6.978 -7.297 1.00 15.00 N ATOM 505 CA GLU A 33 -12.595 8.016 -6.400 1.00 15.00 C ATOM 506 C GLU A 33 -12.161 7.418 -5.066 1.00 15.00 C ATOM 507 O GLU A 33 -11.202 7.882 -4.451 1.00 15.00 O ATOM 508 CB GLU A 33 -13.674 9.076 -6.172 1.00 15.00 C ATOM 509 CG GLU A 33 -15.050 8.494 -5.890 1.00 15.00 C ATOM 510 CD GLU A 33 -15.944 8.494 -7.114 1.00 15.00 C ATOM 511 OE1 GLU A 33 -16.382 9.588 -7.529 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.206 7.401 -7.659 1.00 15.00 O ATOM 0 H GLU A 33 -14.047 7.109 -7.610 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.730 8.487 -6.866 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.378 9.709 -5.335 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.733 9.717 -7.052 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.941 7.473 -5.524 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -15.527 9.068 -5.096 1.00 15.00 H new ATOM 519 N GLU A 34 -12.872 6.385 -4.626 1.00 15.00 N ATOM 520 CA GLU A 34 -12.560 5.721 -3.366 1.00 15.00 C ATOM 521 C GLU A 34 -11.269 4.915 -3.477 1.00 15.00 C ATOM 522 O GLU A 34 -10.401 4.991 -2.607 1.00 15.00 O ATOM 523 CB GLU A 34 -13.712 4.805 -2.951 1.00 15.00 C ATOM 524 CG GLU A 34 -13.831 4.622 -1.448 1.00 15.00 C ATOM 525 CD GLU A 34 -15.054 5.308 -0.871 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.384 6.421 -1.332 1.00 15.00 O ATOM 527 OE2 GLU A 34 -15.683 4.732 0.042 1.00 15.00 O ATOM 0 H GLU A 34 -13.669 5.989 -5.124 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.421 6.489 -2.605 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.647 5.214 -3.334 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.576 3.830 -3.418 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -13.874 3.557 -1.218 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.937 5.017 -0.966 1.00 15.00 H new ATOM 534 N ALA A 35 -11.150 4.142 -4.552 1.00 15.00 N ATOM 535 CA ALA A 35 -9.970 3.317 -4.778 1.00 15.00 C ATOM 536 C ALA A 35 -8.718 4.173 -4.909 1.00 15.00 C ATOM 537 O ALA A 35 -7.763 4.010 -4.149 1.00 15.00 O ATOM 538 CB ALA A 35 -10.158 2.461 -6.021 1.00 15.00 C ATOM 0 H ALA A 35 -11.859 4.070 -5.282 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.842 2.664 -3.914 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.270 1.849 -6.179 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.025 1.814 -5.890 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.314 3.105 -6.886 1.00 15.00 H new ATOM 544 N LYS A 36 -8.725 5.088 -5.875 1.00 15.00 N ATOM 545 CA LYS A 36 -7.583 5.969 -6.098 1.00 15.00 C ATOM 546 C LYS A 36 -7.142 6.621 -4.791 1.00 15.00 C ATOM 547 O LYS A 36 -5.949 6.722 -4.507 1.00 15.00 O ATOM 548 CB LYS A 36 -7.930 7.041 -7.135 1.00 15.00 C ATOM 549 CG LYS A 36 -9.061 7.963 -6.712 1.00 15.00 C ATOM 550 CD LYS A 36 -8.530 9.240 -6.079 1.00 15.00 C ATOM 551 CE LYS A 36 -9.582 10.337 -6.076 1.00 15.00 C ATOM 552 NZ LYS A 36 -10.318 10.399 -4.783 1.00 15.00 N ATOM 0 H LYS A 36 -9.506 5.238 -6.514 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.757 5.368 -6.479 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.042 7.640 -7.335 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.203 6.553 -8.071 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.673 8.212 -7.579 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.708 7.446 -6.003 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.212 9.036 -5.057 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.650 9.580 -6.625 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -9.105 11.298 -6.268 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -10.289 10.164 -6.888 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -11.305 10.678 -4.958 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -10.298 9.465 -4.327 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.866 11.098 -4.160 1.00 15.00 H new ATOM 566 N GLU A 37 -8.116 7.049 -3.995 1.00 15.00 N ATOM 567 CA GLU A 37 -7.831 7.680 -2.713 1.00 15.00 C ATOM 568 C GLU A 37 -7.202 6.681 -1.747 1.00 15.00 C ATOM 569 O GLU A 37 -6.480 7.063 -0.828 1.00 15.00 O ATOM 570 CB GLU A 37 -9.112 8.258 -2.106 1.00 15.00 C ATOM 571 CG GLU A 37 -9.132 9.777 -2.060 1.00 15.00 C ATOM 572 CD GLU A 37 -10.532 10.337 -1.900 1.00 15.00 C ATOM 573 OE1 GLU A 37 -11.374 9.660 -1.272 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.786 11.452 -2.402 1.00 15.00 O ATOM 0 H GLU A 37 -9.109 6.970 -4.215 1.00 15.00 H new ATOM 0 HA GLU A 37 -7.123 8.491 -2.884 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.968 7.909 -2.684 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -9.232 7.871 -1.094 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -8.511 10.120 -1.233 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.690 10.170 -2.975 1.00 15.00 H new ATOM 581 N GLU A 38 -7.475 5.398 -1.962 1.00 15.00 N ATOM 582 CA GLU A 38 -6.928 4.353 -1.115 1.00 15.00 C ATOM 583 C GLU A 38 -5.505 4.024 -1.546 1.00 15.00 C ATOM 584 O GLU A 38 -4.581 4.027 -0.733 1.00 15.00 O ATOM 585 CB GLU A 38 -7.829 3.119 -1.166 1.00 15.00 C ATOM 586 CG GLU A 38 -7.197 1.917 -1.832 1.00 15.00 C ATOM 587 CD GLU A 38 -8.065 0.677 -1.754 1.00 15.00 C ATOM 588 OE1 GLU A 38 -9.263 0.768 -2.095 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.546 -0.386 -1.352 1.00 15.00 O ATOM 0 H GLU A 38 -8.072 5.061 -2.717 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.892 4.701 -0.083 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.114 2.849 -0.149 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -8.746 3.374 -1.697 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -6.998 2.150 -2.878 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -6.235 1.711 -1.362 1.00 15.00 H new ATOM 596 N LEU A 39 -5.333 3.756 -2.836 1.00 15.00 N ATOM 597 CA LEU A 39 -4.017 3.446 -3.376 1.00 15.00 C ATOM 598 C LEU A 39 -3.057 4.594 -3.101 1.00 15.00 C ATOM 599 O LEU A 39 -1.854 4.392 -2.943 1.00 15.00 O ATOM 600 CB LEU A 39 -4.100 3.195 -4.881 1.00 15.00 C ATOM 601 CG LEU A 39 -5.270 2.317 -5.332 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.161 2.005 -6.816 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.318 1.033 -4.518 1.00 15.00 C ATOM 0 H LEU A 39 -6.086 3.747 -3.524 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.649 2.543 -2.889 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.171 4.156 -5.390 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.170 2.729 -5.207 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.197 2.865 -5.163 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.001 1.380 -7.119 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.176 2.934 -7.385 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.227 1.477 -7.009 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -6.156 0.421 -4.852 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.388 0.481 -4.655 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.444 1.276 -3.463 1.00 15.00 H new ATOM 615 N ALA A 40 -3.608 5.803 -3.046 1.00 15.00 N ATOM 616 CA ALA A 40 -2.813 6.994 -2.792 1.00 15.00 C ATOM 617 C ALA A 40 -2.178 6.943 -1.403 1.00 15.00 C ATOM 618 O ALA A 40 -0.978 7.169 -1.251 1.00 15.00 O ATOM 619 CB ALA A 40 -3.670 8.243 -2.939 1.00 15.00 C ATOM 0 H ALA A 40 -4.604 5.981 -3.175 1.00 15.00 H new ATOM 0 HA ALA A 40 -2.011 7.031 -3.529 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -3.062 9.127 -2.746 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -4.071 8.292 -3.952 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.493 8.206 -2.225 1.00 15.00 H new ATOM 625 N LYS A 41 -2.995 6.650 -0.393 1.00 15.00 N ATOM 626 CA LYS A 41 -2.520 6.575 0.983 1.00 15.00 C ATOM 627 C LYS A 41 -1.565 5.400 1.177 1.00 15.00 C ATOM 628 O LYS A 41 -0.504 5.550 1.783 1.00 15.00 O ATOM 629 CB LYS A 41 -3.706 6.440 1.949 1.00 15.00 C ATOM 630 CG LYS A 41 -4.556 7.699 2.178 1.00 15.00 C ATOM 631 CD LYS A 41 -4.083 8.935 1.414 1.00 15.00 C ATOM 632 CE LYS A 41 -4.780 9.063 0.074 1.00 15.00 C ATOM 633 NZ LYS A 41 -6.224 9.391 0.227 1.00 15.00 N ATOM 0 H LYS A 41 -3.991 6.461 -0.504 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.980 7.497 1.198 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.360 5.651 1.577 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.323 6.108 2.914 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.585 7.483 1.892 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.563 7.928 3.244 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -4.273 9.827 2.011 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -3.005 8.878 1.260 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -4.292 9.839 -0.516 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.677 8.130 -0.479 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -6.797 8.667 -0.251 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -6.469 9.415 1.237 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -6.416 10.320 -0.198 1.00 15.00 H new ATOM 647 N LYS A 42 -1.946 4.231 0.669 1.00 15.00 N ATOM 648 CA LYS A 42 -1.119 3.032 0.800 1.00 15.00 C ATOM 649 C LYS A 42 0.343 3.322 0.466 1.00 15.00 C ATOM 650 O LYS A 42 1.243 2.991 1.236 1.00 15.00 O ATOM 651 CB LYS A 42 -1.648 1.924 -0.110 1.00 15.00 C ATOM 652 CG LYS A 42 -2.311 0.785 0.644 1.00 15.00 C ATOM 653 CD LYS A 42 -3.708 0.511 0.118 1.00 15.00 C ATOM 654 CE LYS A 42 -4.630 0.004 1.215 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.455 -1.148 0.760 1.00 15.00 N ATOM 0 H LYS A 42 -2.820 4.087 0.164 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.171 2.705 1.838 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.365 2.352 -0.810 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.823 1.526 -0.702 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.703 -0.115 0.553 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.362 1.030 1.705 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.121 1.424 -0.312 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.657 -0.225 -0.684 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.036 -0.294 2.079 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.284 0.812 1.541 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.968 -1.549 1.571 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -6.137 -0.825 0.044 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.837 -1.876 0.347 1.00 15.00 H new ATOM 669 N CYS A 43 0.569 3.936 -0.689 1.00 15.00 N ATOM 670 CA CYS A 43 1.921 4.264 -1.128 1.00 15.00 C ATOM 671 C CYS A 43 2.316 5.678 -0.706 1.00 15.00 C ATOM 672 O CYS A 43 3.494 6.033 -0.731 1.00 15.00 O ATOM 673 CB CYS A 43 2.038 4.121 -2.648 1.00 15.00 C ATOM 674 SG CYS A 43 1.074 2.757 -3.344 1.00 15.00 S ATOM 0 H CYS A 43 -0.165 4.217 -1.339 1.00 15.00 H new ATOM 0 HA CYS A 43 2.604 3.563 -0.648 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.717 5.052 -3.115 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.087 3.979 -2.908 1.00 15.00 H new ATOM 0 HG CYS A 43 -0.188 3.070 -3.339 1.00 15.00 H new ATOM 680 N GLY A 44 1.330 6.484 -0.324 1.00 15.00 N ATOM 681 CA GLY A 44 1.606 7.847 0.091 1.00 15.00 C ATOM 682 C GLY A 44 2.175 8.685 -1.037 1.00 15.00 C ATOM 683 O GLY A 44 3.071 9.502 -0.824 1.00 15.00 O ATOM 0 H GLY A 44 0.346 6.218 -0.295 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.688 8.307 0.455 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.309 7.836 0.924 1.00 15.00 H new ATOM 687 N ILE A 45 1.657 8.474 -2.241 1.00 15.00 N ATOM 688 CA ILE A 45 2.111 9.201 -3.416 1.00 15.00 C ATOM 689 C ILE A 45 1.051 10.206 -3.877 1.00 15.00 C ATOM 690 O ILE A 45 0.549 11.003 -3.086 1.00 15.00 O ATOM 691 CB ILE A 45 2.469 8.210 -4.548 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.294 7.267 -4.830 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.705 7.407 -4.175 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.527 6.348 -6.010 1.00 15.00 C ATOM 0 H ILE A 45 0.916 7.799 -2.428 1.00 15.00 H new ATOM 0 HA ILE A 45 3.008 9.763 -3.155 1.00 15.00 H new ATOM 0 HB ILE A 45 2.680 8.782 -5.451 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.101 6.664 -3.943 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.398 7.860 -5.013 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.945 6.714 -4.981 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.544 8.084 -4.016 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.513 6.847 -3.260 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.655 5.709 -6.151 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.690 6.943 -6.908 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.404 5.729 -5.821 1.00 15.00 H new ATOM 706 N THR A 46 0.699 10.134 -5.146 1.00 15.00 N ATOM 707 CA THR A 46 -0.307 10.975 -5.738 1.00 15.00 C ATOM 708 C THR A 46 -1.061 10.123 -6.715 1.00 15.00 C ATOM 709 O THR A 46 -0.470 9.389 -7.507 1.00 15.00 O ATOM 710 CB THR A 46 0.285 12.183 -6.446 1.00 15.00 C ATOM 711 OG1 THR A 46 1.213 11.785 -7.438 1.00 15.00 O ATOM 712 CG2 THR A 46 0.987 13.146 -5.513 1.00 15.00 C ATOM 0 H THR A 46 1.116 9.474 -5.802 1.00 15.00 H new ATOM 0 HA THR A 46 -0.956 11.371 -4.957 1.00 15.00 H new ATOM 0 HB THR A 46 -0.567 12.696 -6.891 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.579 12.579 -7.881 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.385 13.983 -6.086 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.278 13.517 -4.773 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.804 12.632 -5.007 1.00 15.00 H new ATOM 720 N VAL A 47 -2.356 10.173 -6.619 1.00 15.00 N ATOM 721 CA VAL A 47 -3.193 9.368 -7.436 1.00 15.00 C ATOM 722 C VAL A 47 -2.858 9.434 -8.899 1.00 15.00 C ATOM 723 O VAL A 47 -2.996 8.442 -9.591 1.00 15.00 O ATOM 724 CB VAL A 47 -4.646 9.699 -7.162 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.480 9.739 -8.422 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.116 8.666 -6.203 1.00 15.00 C ATOM 0 H VAL A 47 -2.857 10.777 -5.968 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.009 8.329 -7.163 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.749 10.701 -6.745 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.512 9.980 -8.168 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.085 10.499 -9.096 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.445 8.766 -8.912 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.163 8.845 -5.960 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.011 7.678 -6.652 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.519 8.716 -5.293 1.00 15.00 H new ATOM 736 N SER A 48 -2.397 10.560 -9.387 1.00 15.00 N ATOM 737 CA SER A 48 -2.046 10.614 -10.795 1.00 15.00 C ATOM 738 C SER A 48 -1.026 9.521 -11.087 1.00 15.00 C ATOM 739 O SER A 48 -1.025 8.932 -12.166 1.00 15.00 O ATOM 740 CB SER A 48 -1.517 11.992 -11.195 1.00 15.00 C ATOM 741 OG SER A 48 -2.575 12.925 -11.336 1.00 15.00 O ATOM 0 H SER A 48 -2.258 11.422 -8.860 1.00 15.00 H new ATOM 0 HA SER A 48 -2.942 10.445 -11.393 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.813 12.347 -10.442 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.968 11.916 -12.134 1.00 15.00 H new ATOM 0 HG SER A 48 -2.210 13.798 -11.590 1.00 15.00 H new ATOM 747 N GLN A 49 -0.210 9.194 -10.081 1.00 15.00 N ATOM 748 CA GLN A 49 0.740 8.101 -10.217 1.00 15.00 C ATOM 749 C GLN A 49 -0.083 6.844 -10.441 1.00 15.00 C ATOM 750 O GLN A 49 0.211 6.020 -11.305 1.00 15.00 O ATOM 751 CB GLN A 49 1.604 7.962 -8.959 1.00 15.00 C ATOM 752 CG GLN A 49 2.175 9.279 -8.460 1.00 15.00 C ATOM 753 CD GLN A 49 3.610 9.496 -8.900 1.00 15.00 C ATOM 754 OE1 GLN A 49 3.877 9.771 -10.069 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.541 9.373 -7.962 1.00 15.00 N ATOM 0 H GLN A 49 -0.192 9.667 -9.177 1.00 15.00 H new ATOM 0 HA GLN A 49 1.423 8.281 -11.047 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.006 7.512 -8.166 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.425 7.276 -9.167 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.558 10.100 -8.826 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.125 9.303 -7.371 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.273 9.144 -7.005 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.524 9.508 -8.198 1.00 15.00 H new ATOM 764 N VAL A 50 -1.171 6.767 -9.676 1.00 15.00 N ATOM 765 CA VAL A 50 -2.139 5.694 -9.775 1.00 15.00 C ATOM 766 C VAL A 50 -3.035 5.983 -10.976 1.00 15.00 C ATOM 767 O VAL A 50 -3.052 5.233 -11.950 1.00 15.00 O ATOM 768 CB VAL A 50 -2.987 5.617 -8.482 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.210 4.727 -8.658 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.133 5.140 -7.314 1.00 15.00 C ATOM 0 H VAL A 50 -1.401 7.460 -8.964 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.632 4.737 -9.902 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.349 6.622 -8.264 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.777 4.700 -7.728 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.838 5.125 -9.455 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.891 3.718 -8.918 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.744 5.091 -6.413 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.734 4.150 -7.536 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.310 5.837 -7.157 1.00 15.00 H new ATOM 780 N SER A 51 -3.754 7.109 -10.901 1.00 15.00 N ATOM 781 CA SER A 51 -4.637 7.551 -11.975 1.00 15.00 C ATOM 782 C SER A 51 -4.046 7.242 -13.349 1.00 15.00 C ATOM 783 O SER A 51 -4.731 6.723 -14.231 1.00 15.00 O ATOM 784 CB SER A 51 -4.897 9.053 -11.855 1.00 15.00 C ATOM 785 OG SER A 51 -6.264 9.353 -12.080 1.00 15.00 O ATOM 0 H SER A 51 -3.737 7.734 -10.095 1.00 15.00 H new ATOM 0 HA SER A 51 -5.576 7.006 -11.878 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.604 9.398 -10.863 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.280 9.591 -12.575 1.00 15.00 H new ATOM 0 HG SER A 51 -6.405 10.319 -11.996 1.00 15.00 H new ATOM 791 N ASN A 52 -2.770 7.568 -13.520 1.00 15.00 N ATOM 792 CA ASN A 52 -2.079 7.331 -14.784 1.00 15.00 C ATOM 793 C ASN A 52 -1.704 5.858 -14.963 1.00 15.00 C ATOM 794 O ASN A 52 -1.757 5.327 -16.072 1.00 15.00 O ATOM 795 CB ASN A 52 -0.822 8.199 -14.870 1.00 15.00 C ATOM 796 CG ASN A 52 -0.424 8.497 -16.302 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.715 8.264 -16.704 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.366 9.016 -17.082 1.00 15.00 N ATOM 0 H ASN A 52 -2.191 7.998 -12.798 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.766 7.601 -15.586 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.994 9.136 -14.341 1.00 15.00 H new ATOM 0 HB3 ASN A 52 0.001 7.694 -14.364 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.157 9.237 -18.056 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.298 9.193 -16.707 1.00 15.00 H new ATOM 805 N TRP A 53 -1.309 5.209 -13.870 1.00 15.00 N ATOM 806 CA TRP A 53 -0.907 3.803 -13.913 1.00 15.00 C ATOM 807 C TRP A 53 -1.992 2.918 -14.507 1.00 15.00 C ATOM 808 O TRP A 53 -1.767 2.216 -15.495 1.00 15.00 O ATOM 809 CB TRP A 53 -0.579 3.306 -12.508 1.00 15.00 C ATOM 810 CG TRP A 53 0.056 1.950 -12.489 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.389 1.664 -12.429 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.623 0.692 -12.527 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.579 0.303 -12.427 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.357 -0.315 -12.486 1.00 15.00 C ATOM 815 CE3 TRP A 53 -1.967 0.323 -12.591 1.00 15.00 C ATOM 816 CZ2 TRP A 53 0.031 -1.670 -12.508 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.288 -1.018 -12.612 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.293 -2.002 -12.570 1.00 15.00 C ATOM 0 H TRP A 53 -1.258 5.633 -12.944 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.025 3.742 -14.551 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.090 4.019 -12.026 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.495 3.278 -11.918 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.179 2.399 -12.389 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.482 -0.170 -12.388 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.742 1.074 -12.624 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.797 -2.430 -12.477 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.325 -1.314 -12.662 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.577 -3.044 -12.587 1.00 15.00 H new ATOM 829 N PHE A 54 -3.162 2.938 -13.886 1.00 15.00 N ATOM 830 CA PHE A 54 -4.279 2.119 -14.334 1.00 15.00 C ATOM 831 C PHE A 54 -4.758 2.567 -15.706 1.00 15.00 C ATOM 832 O PHE A 54 -5.228 1.759 -16.507 1.00 15.00 O ATOM 833 CB PHE A 54 -5.421 2.165 -13.314 1.00 15.00 C ATOM 834 CG PHE A 54 -5.000 1.702 -11.947 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.173 2.491 -11.169 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.412 0.477 -11.448 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.762 2.079 -9.923 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.003 0.053 -10.196 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.175 0.855 -9.432 1.00 15.00 C ATOM 0 H PHE A 54 -3.363 3.514 -13.068 1.00 15.00 H new ATOM 0 HA PHE A 54 -3.938 1.087 -14.417 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.801 3.184 -13.246 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.243 1.542 -13.667 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.844 3.448 -11.547 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.058 -0.153 -12.042 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.118 2.711 -9.329 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.330 -0.903 -9.816 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.852 0.526 -8.455 1.00 15.00 H new ATOM 849 N GLY A 55 -4.619 3.858 -15.976 1.00 15.00 N ATOM 850 CA GLY A 55 -5.025 4.391 -17.264 1.00 15.00 C ATOM 851 C GLY A 55 -4.021 4.068 -18.356 1.00 15.00 C ATOM 852 O GLY A 55 -4.320 4.197 -19.544 1.00 15.00 O ATOM 0 H GLY A 55 -4.233 4.545 -15.329 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -5.999 3.983 -17.535 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.143 5.472 -17.188 1.00 15.00 H new ATOM 856 N ASN A 56 -2.829 3.636 -17.949 1.00 15.00 N ATOM 857 CA ASN A 56 -1.775 3.278 -18.881 1.00 15.00 C ATOM 858 C ASN A 56 -1.775 1.774 -19.104 1.00 15.00 C ATOM 859 O ASN A 56 -1.905 1.309 -20.228 1.00 15.00 O ATOM 860 CB ASN A 56 -0.416 3.740 -18.350 1.00 15.00 C ATOM 861 CG ASN A 56 0.740 3.263 -19.208 1.00 15.00 C ATOM 862 OD1 ASN A 56 1.099 1.994 -19.059 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 1.302 4.025 -19.994 1.00 15.00 N flip ATOM 0 H ASN A 56 -2.573 3.526 -16.968 1.00 15.00 H new ATOM 0 HA ASN A 56 -1.958 3.776 -19.833 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.401 4.829 -18.300 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.284 3.372 -17.332 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.992 4.993 -20.075 1.00 15.00 H new ATOM 0 HD22 ASN A 56 2.078 3.688 -20.564 1.00 15.00 H new ATOM 870 N LYS A 57 -1.647 1.021 -18.010 1.00 15.00 N ATOM 871 CA LYS A 57 -1.646 -0.438 -18.071 1.00 15.00 C ATOM 872 C LYS A 57 -2.845 -0.943 -18.858 1.00 15.00 C ATOM 873 O LYS A 57 -2.812 -2.037 -19.421 1.00 15.00 O ATOM 874 CB LYS A 57 -1.654 -1.017 -16.653 1.00 15.00 C ATOM 875 CG LYS A 57 -0.812 -2.271 -16.490 1.00 15.00 C ATOM 876 CD LYS A 57 0.640 -2.024 -16.867 1.00 15.00 C ATOM 877 CE LYS A 57 1.527 -3.191 -16.464 1.00 15.00 C ATOM 878 NZ LYS A 57 2.421 -3.619 -17.577 1.00 15.00 N ATOM 0 H LYS A 57 -1.542 1.401 -17.069 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.742 -0.767 -18.583 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.293 -0.257 -15.960 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.682 -1.243 -16.370 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.867 -2.615 -15.457 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -1.220 -3.067 -17.113 1.00 15.00 H new ATOM 0 HD2 LYS A 57 0.715 -1.863 -17.942 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.993 -1.113 -16.383 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.131 -2.907 -15.602 1.00 15.00 H new ATOM 0 HE3 LYS A 57 0.904 -4.031 -16.155 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.010 -4.417 -17.262 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 1.845 -3.914 -18.391 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.033 -2.826 -17.855 1.00 15.00 H new