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 46 THR OG1 : rot 180:sc= -0.291 USER MOD Set 1.2: A 49 GLN : amide:sc= -2.25 K(o=-2.5,f=-7.9!) USER MOD Single : A 13 GLN : amide:sc= -2.45! C(o=-2.5!,f=-2.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4 K(o=-4,f=-10!) 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 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : +bothHN:sc= -11.4! C(o=-11!,f=-20!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0713 K(o=-0.071,f=-1.1) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -149:sc= -0.495 (180deg=-1.86!) USER MOD Single : A 41 LYS NZ :NH3+ 166:sc=-0.00197 (180deg=-0.308) USER MOD Single : A 42 LYS NZ :NH3+ -177:sc= 0.879 (180deg=0.749) USER MOD Single : A 43 CYS SG : rot 69:sc= -1.79 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -160:sc= -0.26 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.308 -1.222 -3.604 1.00 15.00 N ATOM 187 CA GLN A 13 6.349 -2.321 -3.629 1.00 15.00 C ATOM 188 C GLN A 13 4.952 -1.856 -4.032 1.00 15.00 C ATOM 189 O GLN A 13 4.033 -2.667 -4.139 1.00 15.00 O ATOM 190 CB GLN A 13 6.296 -3.010 -2.266 1.00 15.00 C ATOM 191 CG GLN A 13 7.302 -4.140 -2.117 1.00 15.00 C ATOM 192 CD GLN A 13 7.178 -5.182 -3.212 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.477 -6.182 -3.058 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.861 -4.954 -4.330 1.00 15.00 N ATOM 0 HA GLN A 13 6.691 -3.030 -4.383 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.475 -2.270 -1.486 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.293 -3.404 -2.106 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.311 -3.727 -2.127 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.163 -4.619 -1.148 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.430 -4.112 -4.417 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.815 -5.621 -5.100 1.00 15.00 H new ATOM 203 N ALA A 14 4.788 -0.558 -4.269 1.00 15.00 N ATOM 204 CA ALA A 14 3.492 -0.031 -4.671 1.00 15.00 C ATOM 205 C ALA A 14 3.058 -0.657 -5.989 1.00 15.00 C ATOM 206 O ALA A 14 1.904 -1.045 -6.157 1.00 15.00 O ATOM 207 CB ALA A 14 3.542 1.485 -4.785 1.00 15.00 C ATOM 0 H ALA A 14 5.528 0.140 -4.190 1.00 15.00 H new ATOM 0 HA ALA A 14 2.758 -0.288 -3.907 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.564 1.860 -5.086 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.813 1.914 -3.820 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.285 1.770 -5.530 1.00 15.00 H new ATOM 213 N THR A 15 4.000 -0.784 -6.915 1.00 15.00 N ATOM 214 CA THR A 15 3.717 -1.402 -8.204 1.00 15.00 C ATOM 215 C THR A 15 3.280 -2.847 -7.988 1.00 15.00 C ATOM 216 O THR A 15 2.542 -3.414 -8.792 1.00 15.00 O ATOM 217 CB THR A 15 4.960 -1.347 -9.096 1.00 15.00 C ATOM 218 OG1 THR A 15 5.109 -0.062 -9.671 1.00 15.00 O ATOM 219 CG2 THR A 15 4.949 -2.356 -10.225 1.00 15.00 C ATOM 0 H THR A 15 4.963 -0.469 -6.798 1.00 15.00 H new ATOM 0 HA THR A 15 2.913 -0.857 -8.699 1.00 15.00 H new ATOM 0 HB THR A 15 5.792 -1.586 -8.433 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.910 -0.047 -10.236 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.862 -2.255 -10.812 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.892 -3.363 -9.812 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.085 -2.177 -10.865 1.00 15.00 H new ATOM 227 N GLU A 16 3.718 -3.421 -6.869 1.00 15.00 N ATOM 228 CA GLU A 16 3.348 -4.783 -6.514 1.00 15.00 C ATOM 229 C GLU A 16 1.962 -4.758 -5.896 1.00 15.00 C ATOM 230 O GLU A 16 1.210 -5.728 -5.962 1.00 15.00 O ATOM 231 CB GLU A 16 4.359 -5.381 -5.532 1.00 15.00 C ATOM 232 CG GLU A 16 5.527 -6.075 -6.211 1.00 15.00 C ATOM 233 CD GLU A 16 5.083 -7.112 -7.224 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.880 -6.745 -8.400 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.935 -8.292 -6.840 1.00 15.00 O ATOM 0 H GLU A 16 4.330 -2.961 -6.195 1.00 15.00 H new ATOM 0 HA GLU A 16 3.346 -5.407 -7.408 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.742 -4.588 -4.889 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.848 -6.095 -4.887 1.00 15.00 H new ATOM 0 HG2 GLU A 16 6.148 -5.330 -6.708 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.149 -6.555 -5.455 1.00 15.00 H new ATOM 242 N ILE A 17 1.634 -3.608 -5.323 1.00 15.00 N ATOM 243 CA ILE A 17 0.343 -3.378 -4.712 1.00 15.00 C ATOM 244 C ILE A 17 -0.686 -3.145 -5.806 1.00 15.00 C ATOM 245 O ILE A 17 -1.707 -3.825 -5.890 1.00 15.00 O ATOM 246 CB ILE A 17 0.406 -2.128 -3.808 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.117 -2.429 -2.486 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.987 -1.572 -3.556 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.758 -3.767 -1.890 1.00 15.00 C ATOM 0 H ILE A 17 2.264 -2.807 -5.272 1.00 15.00 H new ATOM 0 HA ILE A 17 0.067 -4.245 -4.112 1.00 15.00 H new ATOM 0 HB ILE A 17 0.988 -1.370 -4.333 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.194 -2.391 -2.647 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.875 -1.646 -1.768 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.917 -0.692 -2.917 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.446 -1.296 -4.505 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.598 -2.330 -3.065 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.302 -3.907 -0.956 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.314 -3.803 -1.695 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.026 -4.560 -2.588 1.00 15.00 H new ATOM 261 N LEU A 18 -0.378 -2.167 -6.642 1.00 15.00 N ATOM 262 CA LEU A 18 -1.221 -1.789 -7.760 1.00 15.00 C ATOM 263 C LEU A 18 -1.502 -2.985 -8.657 1.00 15.00 C ATOM 264 O LEU A 18 -2.648 -3.242 -9.024 1.00 15.00 O ATOM 265 CB LEU A 18 -0.508 -0.711 -8.559 1.00 15.00 C ATOM 266 CG LEU A 18 -0.226 0.580 -7.789 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.468 1.595 -8.682 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.516 1.156 -7.219 1.00 15.00 C ATOM 0 H LEU A 18 0.472 -1.609 -6.561 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.173 -1.418 -7.381 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.437 -1.114 -8.923 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.110 -0.470 -9.435 1.00 15.00 H new ATOM 0 HG LEU A 18 0.440 0.346 -6.958 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.660 2.506 -8.116 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.413 1.182 -9.036 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.170 1.825 -9.535 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.295 2.074 -6.675 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.208 1.374 -8.033 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.969 0.433 -6.541 1.00 15.00 H new ATOM 280 N ASN A 19 -0.449 -3.717 -9.003 1.00 15.00 N ATOM 281 CA ASN A 19 -0.598 -4.890 -9.854 1.00 15.00 C ATOM 282 C ASN A 19 -1.349 -5.971 -9.095 1.00 15.00 C ATOM 283 O ASN A 19 -2.295 -6.565 -9.610 1.00 15.00 O ATOM 284 CB ASN A 19 0.766 -5.398 -10.351 1.00 15.00 C ATOM 285 CG ASN A 19 1.351 -6.504 -9.489 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.577 -6.323 -8.295 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.597 -7.659 -10.097 1.00 15.00 N ATOM 0 H ASN A 19 0.508 -3.521 -8.710 1.00 15.00 H new ATOM 0 HA ASN A 19 -1.173 -4.615 -10.738 1.00 15.00 H new ATOM 0 HB2 ASN A 19 0.659 -5.763 -11.373 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.466 -4.563 -10.382 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.989 -8.439 -9.570 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.394 -7.766 -11.091 1.00 15.00 H new ATOM 294 N GLU A 20 -0.944 -6.200 -7.849 1.00 15.00 N ATOM 295 CA GLU A 20 -1.613 -7.184 -7.013 1.00 15.00 C ATOM 296 C GLU A 20 -3.078 -6.802 -6.870 1.00 15.00 C ATOM 297 O GLU A 20 -3.944 -7.662 -6.744 1.00 15.00 O ATOM 298 CB GLU A 20 -0.952 -7.271 -5.635 1.00 15.00 C ATOM 299 CG GLU A 20 -1.656 -8.222 -4.682 1.00 15.00 C ATOM 300 CD GLU A 20 -0.882 -8.433 -3.395 1.00 15.00 C ATOM 301 OE1 GLU A 20 0.120 -9.177 -3.419 1.00 15.00 O ATOM 302 OE2 GLU A 20 -1.280 -7.854 -2.361 1.00 15.00 O ATOM 0 H GLU A 20 -0.163 -5.721 -7.402 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.533 -8.163 -7.485 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.083 -7.592 -5.757 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -0.927 -6.276 -5.190 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.645 -7.829 -4.447 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.803 -9.183 -5.175 1.00 15.00 H new ATOM 309 N TYR A 21 -3.346 -5.497 -6.917 1.00 15.00 N ATOM 310 CA TYR A 21 -4.711 -4.995 -6.821 1.00 15.00 C ATOM 311 C TYR A 21 -5.409 -5.118 -8.169 1.00 15.00 C ATOM 312 O TYR A 21 -6.303 -5.940 -8.348 1.00 15.00 O ATOM 313 CB TYR A 21 -4.704 -3.535 -6.357 1.00 15.00 C ATOM 314 CG TYR A 21 -6.082 -2.918 -6.243 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.106 -3.576 -5.572 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.359 -1.678 -6.809 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.365 -3.016 -5.468 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.616 -1.112 -6.708 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.615 -1.784 -6.037 1.00 15.00 C ATOM 320 OH TYR A 21 -9.868 -1.225 -5.935 1.00 15.00 O ATOM 0 H TYR A 21 -2.636 -4.772 -7.021 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.256 -5.591 -6.089 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.209 -3.475 -5.388 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.110 -2.945 -7.055 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.915 -4.540 -5.125 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.579 -1.149 -7.336 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.150 -3.540 -4.944 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.814 -0.148 -7.153 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.292 -1.523 -5.103 1.00 15.00 H new ATOM 330 N PHE A 22 -4.969 -4.296 -9.115 1.00 15.00 N ATOM 331 CA PHE A 22 -5.516 -4.276 -10.468 1.00 15.00 C ATOM 332 C PHE A 22 -5.828 -5.685 -10.979 1.00 15.00 C ATOM 333 O PHE A 22 -6.988 -6.058 -11.152 1.00 15.00 O ATOM 334 CB PHE A 22 -4.513 -3.578 -11.397 1.00 15.00 C ATOM 335 CG PHE A 22 -4.793 -3.767 -12.859 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.984 -3.328 -13.407 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.868 -4.391 -13.678 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.252 -3.508 -14.751 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.125 -4.572 -15.021 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.318 -4.132 -15.559 1.00 15.00 C ATOM 0 H PHE A 22 -4.219 -3.621 -8.965 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.458 -3.728 -10.454 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.510 -2.511 -11.174 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.512 -3.952 -11.179 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.713 -2.839 -12.778 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.935 -4.740 -13.261 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.186 -3.163 -15.169 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.394 -5.057 -15.651 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.522 -4.275 -16.610 1.00 15.00 H new ATOM 350 N TYR A 23 -4.775 -6.444 -11.226 1.00 15.00 N ATOM 351 CA TYR A 23 -4.881 -7.805 -11.731 1.00 15.00 C ATOM 352 C TYR A 23 -5.814 -8.684 -10.884 1.00 15.00 C ATOM 353 O TYR A 23 -6.751 -9.284 -11.408 1.00 15.00 O ATOM 354 CB TYR A 23 -3.485 -8.420 -11.762 1.00 15.00 C ATOM 355 CG TYR A 23 -3.016 -8.809 -13.145 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.427 -7.870 -13.981 1.00 15.00 C ATOM 357 CD2 TYR A 23 -3.151 -10.110 -13.610 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.985 -8.215 -15.241 1.00 15.00 C ATOM 359 CE2 TYR A 23 -2.710 -10.464 -14.872 1.00 15.00 C ATOM 360 CZ TYR A 23 -2.126 -9.513 -15.683 1.00 15.00 C ATOM 361 OH TYR A 23 -1.686 -9.863 -16.939 1.00 15.00 O ATOM 0 H TYR A 23 -3.815 -6.133 -11.081 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.314 -7.759 -12.730 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.777 -7.710 -11.336 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.474 -9.304 -11.124 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.313 -6.852 -13.639 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -3.607 -10.857 -12.977 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.530 -7.471 -15.879 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -2.822 -11.480 -15.221 1.00 15.00 H new ATOM 0 HH TYR A 23 -1.860 -10.815 -17.093 1.00 15.00 H new ATOM 371 N SER A 24 -5.546 -8.758 -9.574 1.00 15.00 N ATOM 372 CA SER A 24 -6.348 -9.550 -8.643 1.00 15.00 C ATOM 373 C SER A 24 -7.808 -9.449 -8.994 1.00 15.00 C ATOM 374 O SER A 24 -8.576 -10.404 -8.886 1.00 15.00 O ATOM 375 CB SER A 24 -6.126 -9.084 -7.204 1.00 15.00 C ATOM 376 OG SER A 24 -7.169 -9.530 -6.355 1.00 15.00 O ATOM 0 H SER A 24 -4.767 -8.269 -9.133 1.00 15.00 H new ATOM 0 HA SER A 24 -6.033 -10.590 -8.724 1.00 15.00 H new ATOM 0 HB2 SER A 24 -5.170 -9.461 -6.840 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.071 -7.996 -7.176 1.00 15.00 H new ATOM 0 HG SER A 24 -7.002 -9.220 -5.441 1.00 15.00 H new ATOM 382 N HIS A 25 -8.167 -8.246 -9.384 1.00 15.00 N ATOM 383 CA HIS A 25 -9.518 -7.918 -9.732 1.00 15.00 C ATOM 384 C HIS A 25 -9.592 -7.403 -11.163 1.00 15.00 C ATOM 385 O HIS A 25 -10.340 -6.478 -11.477 1.00 15.00 O ATOM 386 CB HIS A 25 -10.012 -6.886 -8.739 1.00 15.00 C ATOM 387 CG HIS A 25 -9.322 -5.574 -8.846 1.00 15.00 C ATOM 388 ND1 HIS A 25 -9.435 -4.775 -9.952 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.502 -4.922 -7.990 1.00 15.00 C ATOM 390 CE1 HIS A 25 -8.720 -3.691 -9.782 1.00 15.00 C ATOM 391 NE2 HIS A 25 -8.140 -3.748 -8.598 1.00 15.00 N ATOM 0 H HIS A 25 -7.517 -7.465 -9.467 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.153 -8.802 -9.686 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -11.082 -6.737 -8.886 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -9.880 -7.274 -7.729 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -9.990 -4.991 -10.780 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.192 -5.262 -7.013 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -8.621 -2.884 -10.493 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -7.525 -3.037 -8.202 1.00 15.00 H new ATOM 400 N LEU A 26 -8.795 -8.023 -12.020 1.00 15.00 N ATOM 401 CA LEU A 26 -8.722 -7.664 -13.426 1.00 15.00 C ATOM 402 C LEU A 26 -10.057 -7.872 -14.145 1.00 15.00 C ATOM 403 O LEU A 26 -10.234 -7.411 -15.272 1.00 15.00 O ATOM 404 CB LEU A 26 -7.621 -8.479 -14.098 1.00 15.00 C ATOM 405 CG LEU A 26 -7.320 -8.099 -15.542 1.00 15.00 C ATOM 406 CD1 LEU A 26 -6.642 -6.739 -15.593 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.449 -9.161 -16.196 1.00 15.00 C ATOM 0 H LEU A 26 -8.179 -8.792 -11.758 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.489 -6.601 -13.493 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.707 -8.375 -13.514 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.901 -9.532 -14.067 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.257 -8.038 -16.095 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -6.431 -6.476 -16.630 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -7.299 -5.988 -15.155 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -5.709 -6.776 -15.031 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.242 -8.877 -17.228 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.511 -9.250 -15.648 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.970 -10.118 -16.181 1.00 15.00 H new ATOM 419 N SER A 27 -10.997 -8.551 -13.493 1.00 15.00 N ATOM 420 CA SER A 27 -12.309 -8.785 -14.087 1.00 15.00 C ATOM 421 C SER A 27 -13.062 -7.465 -14.231 1.00 15.00 C ATOM 422 O SER A 27 -13.841 -7.275 -15.164 1.00 15.00 O ATOM 423 CB SER A 27 -13.118 -9.761 -13.231 1.00 15.00 C ATOM 424 OG SER A 27 -12.996 -11.087 -13.717 1.00 15.00 O ATOM 0 H SER A 27 -10.876 -8.946 -12.560 1.00 15.00 H new ATOM 0 HA SER A 27 -12.170 -9.223 -15.075 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.773 -9.716 -12.198 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.167 -9.466 -13.230 1.00 15.00 H new ATOM 0 HG SER A 27 -13.521 -11.692 -13.152 1.00 15.00 H new ATOM 430 N ASN A 28 -12.806 -6.557 -13.295 1.00 15.00 N ATOM 431 CA ASN A 28 -13.432 -5.239 -13.292 1.00 15.00 C ATOM 432 C ASN A 28 -12.543 -4.252 -12.543 1.00 15.00 C ATOM 433 O ASN A 28 -12.890 -3.783 -11.458 1.00 15.00 O ATOM 434 CB ASN A 28 -14.816 -5.306 -12.641 1.00 15.00 C ATOM 435 CG ASN A 28 -15.795 -4.328 -13.262 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.399 -3.400 -13.969 1.00 15.00 O ATOM 437 ND2 ASN A 28 -17.080 -4.531 -13.000 1.00 15.00 N ATOM 0 H ASN A 28 -12.161 -6.713 -12.520 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.554 -4.901 -14.321 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.210 -6.318 -12.734 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.724 -5.096 -11.575 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -17.785 -3.905 -13.390 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -17.363 -5.313 -12.409 1.00 15.00 H new ATOM 444 N PRO A 29 -11.363 -3.944 -13.107 1.00 15.00 N ATOM 445 CA PRO A 29 -10.399 -3.037 -12.490 1.00 15.00 C ATOM 446 C PRO A 29 -10.672 -1.570 -12.786 1.00 15.00 C ATOM 447 O PRO A 29 -9.885 -0.907 -13.462 1.00 15.00 O ATOM 448 CB PRO A 29 -9.084 -3.468 -13.127 1.00 15.00 C ATOM 449 CG PRO A 29 -9.462 -3.938 -14.491 1.00 15.00 C ATOM 450 CD PRO A 29 -10.865 -4.483 -14.387 1.00 15.00 C ATOM 0 HA PRO A 29 -10.424 -3.100 -11.402 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.377 -2.640 -13.175 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.607 -4.262 -12.552 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.417 -3.119 -15.209 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.773 -4.707 -14.841 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.483 -4.158 -15.224 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.871 -5.573 -14.391 1.00 15.00 H new ATOM 458 N TYR A 30 -11.782 -1.062 -12.271 1.00 15.00 N ATOM 459 CA TYR A 30 -12.143 0.332 -12.475 1.00 15.00 C ATOM 460 C TYR A 30 -12.224 1.057 -11.135 1.00 15.00 C ATOM 461 O TYR A 30 -13.278 1.561 -10.748 1.00 15.00 O ATOM 462 CB TYR A 30 -13.469 0.436 -13.231 1.00 15.00 C ATOM 463 CG TYR A 30 -13.310 0.365 -14.737 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.392 -0.504 -15.316 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.069 1.169 -15.577 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.234 -0.573 -16.684 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.919 1.105 -16.951 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.001 0.234 -17.499 1.00 15.00 C ATOM 469 OH TYR A 30 -12.849 0.169 -18.866 1.00 15.00 O ATOM 0 H TYR A 30 -12.447 -1.594 -11.710 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.371 0.810 -13.078 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.129 -0.368 -12.904 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.956 1.375 -12.968 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.790 -1.138 -14.681 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.787 1.854 -15.152 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.515 -1.254 -17.115 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -14.518 1.735 -17.592 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.464 0.801 -19.294 1.00 15.00 H new ATOM 479 N PRO A 31 -11.094 1.109 -10.404 1.00 15.00 N ATOM 480 CA PRO A 31 -11.013 1.764 -9.096 1.00 15.00 C ATOM 481 C PRO A 31 -11.619 3.162 -9.106 1.00 15.00 C ATOM 482 O PRO A 31 -11.123 4.061 -9.784 1.00 15.00 O ATOM 483 CB PRO A 31 -9.503 1.838 -8.809 1.00 15.00 C ATOM 484 CG PRO A 31 -8.823 1.404 -10.067 1.00 15.00 C ATOM 485 CD PRO A 31 -9.804 0.533 -10.795 1.00 15.00 C ATOM 0 HA PRO A 31 -11.573 1.214 -8.340 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.207 2.851 -8.535 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.232 1.190 -7.975 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.542 2.265 -10.674 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.907 0.857 -9.845 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.655 0.568 -11.874 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.719 -0.512 -10.495 1.00 15.00 H new ATOM 493 N SER A 32 -12.694 3.339 -8.346 1.00 15.00 N ATOM 494 CA SER A 32 -13.366 4.629 -8.263 1.00 15.00 C ATOM 495 C SER A 32 -12.440 5.678 -7.655 1.00 15.00 C ATOM 496 O SER A 32 -11.239 5.451 -7.512 1.00 15.00 O ATOM 497 CB SER A 32 -14.643 4.512 -7.428 1.00 15.00 C ATOM 498 OG SER A 32 -15.656 5.372 -7.922 1.00 15.00 O ATOM 0 H SER A 32 -13.118 2.605 -7.779 1.00 15.00 H new ATOM 0 HA SER A 32 -13.632 4.941 -9.273 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.998 3.481 -7.442 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.426 4.760 -6.389 1.00 15.00 H new ATOM 0 HG SER A 32 -16.462 5.277 -7.373 1.00 15.00 H new ATOM 504 N GLU A 33 -13.006 6.825 -7.298 1.00 15.00 N ATOM 505 CA GLU A 33 -12.229 7.906 -6.705 1.00 15.00 C ATOM 506 C GLU A 33 -11.625 7.474 -5.372 1.00 15.00 C ATOM 507 O GLU A 33 -10.532 7.904 -5.010 1.00 15.00 O ATOM 508 CB GLU A 33 -13.108 9.142 -6.503 1.00 15.00 C ATOM 509 CG GLU A 33 -14.393 8.857 -5.742 1.00 15.00 C ATOM 510 CD GLU A 33 -14.446 9.561 -4.400 1.00 15.00 C ATOM 511 OE1 GLU A 33 -14.737 10.775 -4.378 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.197 8.898 -3.372 1.00 15.00 O ATOM 0 H GLU A 33 -13.999 7.030 -7.409 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.417 8.154 -7.388 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -12.538 9.899 -5.965 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.358 9.563 -7.477 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -15.245 9.170 -6.346 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.489 7.782 -5.588 1.00 15.00 H new ATOM 519 N GLU A 34 -12.348 6.626 -4.647 1.00 15.00 N ATOM 520 CA GLU A 34 -11.886 6.137 -3.351 1.00 15.00 C ATOM 521 C GLU A 34 -10.717 5.168 -3.508 1.00 15.00 C ATOM 522 O GLU A 34 -9.697 5.297 -2.832 1.00 15.00 O ATOM 523 CB GLU A 34 -13.032 5.453 -2.605 1.00 15.00 C ATOM 524 CG GLU A 34 -12.894 5.513 -1.093 1.00 15.00 C ATOM 525 CD GLU A 34 -13.782 4.509 -0.386 1.00 15.00 C ATOM 526 OE1 GLU A 34 -13.876 3.358 -0.864 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.386 4.871 0.646 1.00 15.00 O ATOM 0 H GLU A 34 -13.257 6.263 -4.935 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.541 6.995 -2.774 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -13.973 5.920 -2.895 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.085 4.410 -2.916 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -11.855 5.330 -0.819 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.142 6.517 -0.749 1.00 15.00 H new ATOM 534 N ALA A 35 -10.876 4.194 -4.400 1.00 15.00 N ATOM 535 CA ALA A 35 -9.838 3.199 -4.644 1.00 15.00 C ATOM 536 C ALA A 35 -8.499 3.860 -4.943 1.00 15.00 C ATOM 537 O ALA A 35 -7.504 3.602 -4.267 1.00 15.00 O ATOM 538 CB ALA A 35 -10.245 2.283 -5.787 1.00 15.00 C ATOM 0 H ALA A 35 -11.716 4.073 -4.966 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.722 2.603 -3.739 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.461 1.545 -5.959 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.174 1.773 -5.532 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.392 2.873 -6.692 1.00 15.00 H new ATOM 544 N LYS A 36 -8.480 4.723 -5.955 1.00 15.00 N ATOM 545 CA LYS A 36 -7.259 5.423 -6.329 1.00 15.00 C ATOM 546 C LYS A 36 -6.755 6.253 -5.154 1.00 15.00 C ATOM 547 O LYS A 36 -5.563 6.257 -4.845 1.00 15.00 O ATOM 548 CB LYS A 36 -7.504 6.316 -7.548 1.00 15.00 C ATOM 549 CG LYS A 36 -8.644 7.304 -7.366 1.00 15.00 C ATOM 550 CD LYS A 36 -8.128 8.675 -6.967 1.00 15.00 C ATOM 551 CE LYS A 36 -9.205 9.739 -7.097 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.637 11.115 -7.038 1.00 15.00 N ATOM 0 H LYS A 36 -9.293 4.952 -6.527 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.499 4.687 -6.592 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -6.591 6.867 -7.772 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -7.716 5.686 -8.412 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.211 7.382 -8.293 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.329 6.935 -6.603 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.769 8.644 -5.938 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.277 8.940 -7.594 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -9.735 9.605 -8.040 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.937 9.614 -6.299 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.334 11.760 -6.613 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -7.773 11.109 -6.460 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.408 11.437 -8.000 1.00 15.00 H new ATOM 566 N GLU A 37 -7.680 6.940 -4.494 1.00 15.00 N ATOM 567 CA GLU A 37 -7.347 7.764 -3.341 1.00 15.00 C ATOM 568 C GLU A 37 -6.823 6.900 -2.198 1.00 15.00 C ATOM 569 O GLU A 37 -6.128 7.387 -1.309 1.00 15.00 O ATOM 570 CB GLU A 37 -8.574 8.549 -2.878 1.00 15.00 C ATOM 571 CG GLU A 37 -8.678 9.936 -3.491 1.00 15.00 C ATOM 572 CD GLU A 37 -9.997 10.614 -3.175 1.00 15.00 C ATOM 573 OE1 GLU A 37 -11.023 10.223 -3.770 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.003 11.537 -2.334 1.00 15.00 O ATOM 0 H GLU A 37 -8.670 6.942 -4.740 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.567 8.466 -3.636 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.472 7.983 -3.127 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.547 8.642 -1.792 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.859 10.554 -3.124 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.562 9.861 -4.572 1.00 15.00 H new ATOM 581 N GLU A 38 -7.157 5.614 -2.224 1.00 15.00 N ATOM 582 CA GLU A 38 -6.711 4.692 -1.195 1.00 15.00 C ATOM 583 C GLU A 38 -5.307 4.192 -1.511 1.00 15.00 C ATOM 584 O GLU A 38 -4.401 4.293 -0.684 1.00 15.00 O ATOM 585 CB GLU A 38 -7.705 3.537 -1.066 1.00 15.00 C ATOM 586 CG GLU A 38 -7.157 2.193 -1.493 1.00 15.00 C ATOM 587 CD GLU A 38 -8.120 1.053 -1.224 1.00 15.00 C ATOM 588 OE1 GLU A 38 -9.345 1.290 -1.259 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.649 -0.077 -0.979 1.00 15.00 O ATOM 0 H GLU A 38 -7.736 5.190 -2.949 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.670 5.209 -0.236 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.033 3.470 -0.029 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -8.587 3.764 -1.665 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -6.924 2.222 -2.557 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -6.221 2.004 -0.967 1.00 15.00 H new ATOM 596 N LEU A 39 -5.131 3.671 -2.719 1.00 15.00 N ATOM 597 CA LEU A 39 -3.831 3.176 -3.146 1.00 15.00 C ATOM 598 C LEU A 39 -2.833 4.320 -3.183 1.00 15.00 C ATOM 599 O LEU A 39 -1.647 4.140 -2.905 1.00 15.00 O ATOM 600 CB LEU A 39 -3.923 2.532 -4.527 1.00 15.00 C ATOM 601 CG LEU A 39 -5.076 1.543 -4.704 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.233 1.162 -6.166 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.848 0.305 -3.848 1.00 15.00 C ATOM 0 H LEU A 39 -5.870 3.581 -3.417 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.498 2.422 -2.433 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.023 3.320 -5.273 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.986 2.015 -4.733 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.998 2.024 -4.376 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.058 0.458 -6.272 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.441 2.056 -6.755 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.313 0.699 -6.522 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.677 -0.390 -3.985 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.917 -0.177 -4.147 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.786 0.594 -2.799 1.00 15.00 H new ATOM 615 N ALA A 40 -3.329 5.502 -3.528 1.00 15.00 N ATOM 616 CA ALA A 40 -2.492 6.686 -3.603 1.00 15.00 C ATOM 617 C ALA A 40 -1.907 7.021 -2.233 1.00 15.00 C ATOM 618 O ALA A 40 -0.707 7.255 -2.101 1.00 15.00 O ATOM 619 CB ALA A 40 -3.289 7.860 -4.147 1.00 15.00 C ATOM 0 H ALA A 40 -4.309 5.663 -3.760 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.665 6.483 -4.284 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.650 8.741 -4.198 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.656 7.620 -5.145 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.134 8.062 -3.489 1.00 15.00 H new ATOM 625 N LYS A 41 -2.766 7.039 -1.214 1.00 15.00 N ATOM 626 CA LYS A 41 -2.335 7.340 0.145 1.00 15.00 C ATOM 627 C LYS A 41 -1.525 6.187 0.730 1.00 15.00 C ATOM 628 O LYS A 41 -0.570 6.410 1.473 1.00 15.00 O ATOM 629 CB LYS A 41 -3.548 7.632 1.041 1.00 15.00 C ATOM 630 CG LYS A 41 -4.347 8.899 0.706 1.00 15.00 C ATOM 631 CD LYS A 41 -3.680 9.801 -0.327 1.00 15.00 C ATOM 632 CE LYS A 41 -4.191 9.519 -1.726 1.00 15.00 C ATOM 633 NZ LYS A 41 -5.376 10.353 -2.065 1.00 15.00 N ATOM 0 H LYS A 41 -3.764 6.848 -1.307 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.700 8.225 0.106 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.223 6.778 0.993 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.202 7.707 2.072 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.331 8.608 0.337 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.505 9.469 1.622 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.867 10.845 -0.074 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -2.600 9.654 -0.297 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.396 9.708 -2.447 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.454 8.464 -1.810 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -5.549 10.310 -3.090 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -6.210 9.994 -1.557 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.198 11.339 -1.785 1.00 15.00 H new ATOM 647 N LYS A 42 -1.903 4.954 0.394 1.00 15.00 N ATOM 648 CA LYS A 42 -1.196 3.777 0.893 1.00 15.00 C ATOM 649 C LYS A 42 0.313 3.951 0.751 1.00 15.00 C ATOM 650 O LYS A 42 1.076 3.639 1.665 1.00 15.00 O ATOM 651 CB LYS A 42 -1.645 2.528 0.132 1.00 15.00 C ATOM 652 CG LYS A 42 -2.482 1.575 0.968 1.00 15.00 C ATOM 653 CD LYS A 42 -3.794 1.243 0.280 1.00 15.00 C ATOM 654 CE LYS A 42 -4.843 0.775 1.276 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.707 -0.297 0.708 1.00 15.00 N ATOM 0 H LYS A 42 -2.691 4.746 -0.219 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.436 3.660 1.950 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.220 2.833 -0.742 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.765 2.000 -0.234 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.921 0.658 1.148 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.683 2.022 1.942 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.161 2.122 -0.250 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.628 0.467 -0.467 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.351 0.406 2.176 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.462 1.620 1.575 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.441 -0.554 1.399 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -6.157 0.046 -0.165 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.127 -1.133 0.493 1.00 15.00 H new ATOM 669 N CYS A 43 0.731 4.451 -0.405 1.00 15.00 N ATOM 670 CA CYS A 43 2.143 4.672 -0.682 1.00 15.00 C ATOM 671 C CYS A 43 2.558 6.098 -0.326 1.00 15.00 C ATOM 672 O CYS A 43 3.743 6.382 -0.151 1.00 15.00 O ATOM 673 CB CYS A 43 2.440 4.399 -2.159 1.00 15.00 C ATOM 674 SG CYS A 43 1.532 2.996 -2.852 1.00 15.00 S ATOM 0 H CYS A 43 0.108 4.712 -1.169 1.00 15.00 H new ATOM 0 HA CYS A 43 2.719 3.983 -0.064 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.202 5.292 -2.737 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.509 4.219 -2.276 1.00 15.00 H new ATOM 0 HG CYS A 43 0.269 3.293 -2.932 1.00 15.00 H new ATOM 680 N GLY A 44 1.579 6.994 -0.232 1.00 15.00 N ATOM 681 CA GLY A 44 1.872 8.377 0.091 1.00 15.00 C ATOM 682 C GLY A 44 2.476 9.117 -1.085 1.00 15.00 C ATOM 683 O GLY A 44 3.449 9.856 -0.934 1.00 15.00 O ATOM 0 H GLY A 44 0.590 6.786 -0.374 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.956 8.878 0.404 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.560 8.414 0.936 1.00 15.00 H new ATOM 687 N ILE A 45 1.901 8.905 -2.263 1.00 15.00 N ATOM 688 CA ILE A 45 2.383 9.538 -3.482 1.00 15.00 C ATOM 689 C ILE A 45 1.431 10.637 -3.954 1.00 15.00 C ATOM 690 O ILE A 45 1.271 11.666 -3.298 1.00 15.00 O ATOM 691 CB ILE A 45 2.605 8.481 -4.592 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.466 7.454 -4.598 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.939 7.780 -4.393 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.497 6.522 -5.789 1.00 15.00 C ATOM 0 H ILE A 45 1.095 8.295 -2.399 1.00 15.00 H new ATOM 0 HA ILE A 45 3.341 10.009 -3.260 1.00 15.00 H new ATOM 0 HB ILE A 45 2.615 8.992 -5.555 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.516 6.863 -3.683 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.512 7.982 -4.585 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.082 7.040 -5.180 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.745 8.513 -4.433 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.948 7.284 -3.422 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.662 5.824 -5.726 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.416 7.103 -6.708 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.435 5.967 -5.792 1.00 15.00 H new ATOM 706 N THR A 46 0.800 10.395 -5.078 1.00 15.00 N ATOM 707 CA THR A 46 -0.152 11.303 -5.676 1.00 15.00 C ATOM 708 C THR A 46 -1.008 10.493 -6.602 1.00 15.00 C ATOM 709 O THR A 46 -0.509 9.649 -7.342 1.00 15.00 O ATOM 710 CB THR A 46 0.531 12.428 -6.441 1.00 15.00 C ATOM 711 OG1 THR A 46 1.419 11.911 -7.416 1.00 15.00 O ATOM 712 CG2 THR A 46 1.314 13.373 -5.555 1.00 15.00 C ATOM 0 H THR A 46 0.937 9.540 -5.616 1.00 15.00 H new ATOM 0 HA THR A 46 -0.745 11.778 -4.895 1.00 15.00 H new ATOM 0 HB THR A 46 -0.280 12.987 -6.907 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.845 12.652 -7.896 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.774 14.149 -6.167 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.642 13.833 -4.830 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.091 12.819 -5.029 1.00 15.00 H new ATOM 720 N VAL A 47 -2.293 10.699 -6.530 1.00 15.00 N ATOM 721 CA VAL A 47 -3.200 9.943 -7.321 1.00 15.00 C ATOM 722 C VAL A 47 -2.804 9.862 -8.768 1.00 15.00 C ATOM 723 O VAL A 47 -3.014 8.836 -9.392 1.00 15.00 O ATOM 724 CB VAL A 47 -4.606 10.478 -7.140 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.377 10.537 -8.437 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.248 9.584 -6.145 1.00 15.00 C ATOM 0 H VAL A 47 -2.731 11.392 -5.924 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.168 8.913 -6.965 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.589 11.511 -6.793 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.377 10.928 -8.248 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.859 11.190 -9.139 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.453 9.536 -8.861 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.271 9.914 -5.966 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.258 8.563 -6.526 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.687 9.617 -5.211 1.00 15.00 H new ATOM 736 N SER A 48 -2.214 10.898 -9.309 1.00 15.00 N ATOM 737 CA SER A 48 -1.805 10.823 -10.700 1.00 15.00 C ATOM 738 C SER A 48 -0.866 9.636 -10.877 1.00 15.00 C ATOM 739 O SER A 48 -0.875 8.980 -11.916 1.00 15.00 O ATOM 740 CB SER A 48 -1.147 12.123 -11.165 1.00 15.00 C ATOM 741 OG SER A 48 -2.120 13.093 -11.508 1.00 15.00 O ATOM 0 H SER A 48 -2.009 11.777 -8.833 1.00 15.00 H new ATOM 0 HA SER A 48 -2.689 10.681 -11.322 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.504 12.512 -10.375 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.509 11.923 -12.026 1.00 15.00 H new ATOM 0 HG SER A 48 -1.674 13.915 -11.800 1.00 15.00 H new ATOM 747 N GLN A 49 -0.107 9.312 -9.826 1.00 15.00 N ATOM 748 CA GLN A 49 0.760 8.143 -9.874 1.00 15.00 C ATOM 749 C GLN A 49 -0.146 6.939 -10.078 1.00 15.00 C ATOM 750 O GLN A 49 0.152 6.030 -10.850 1.00 15.00 O ATOM 751 CB GLN A 49 1.578 7.995 -8.585 1.00 15.00 C ATOM 752 CG GLN A 49 2.984 8.566 -8.686 1.00 15.00 C ATOM 753 CD GLN A 49 2.997 10.007 -9.159 1.00 15.00 C ATOM 754 OE1 GLN A 49 2.314 10.365 -10.118 1.00 15.00 O ATOM 755 NE2 GLN A 49 3.780 10.843 -8.487 1.00 15.00 N ATOM 0 H GLN A 49 -0.078 9.834 -8.950 1.00 15.00 H new ATOM 0 HA GLN A 49 1.482 8.237 -10.685 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.051 8.492 -7.771 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.642 6.938 -8.325 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.468 8.503 -7.712 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.571 7.957 -9.373 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.330 10.504 -7.698 1.00 15.00 H new ATOM 0 HE22 GLN A 49 3.832 11.824 -8.760 1.00 15.00 H new ATOM 764 N VAL A 50 -1.294 7.002 -9.406 1.00 15.00 N ATOM 765 CA VAL A 50 -2.332 6.000 -9.508 1.00 15.00 C ATOM 766 C VAL A 50 -3.197 6.333 -10.725 1.00 15.00 C ATOM 767 O VAL A 50 -3.260 5.567 -11.683 1.00 15.00 O ATOM 768 CB VAL A 50 -3.199 5.992 -8.229 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.363 5.021 -8.351 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.346 5.665 -7.010 1.00 15.00 C ATOM 0 H VAL A 50 -1.524 7.764 -8.769 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.886 5.012 -9.620 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.618 6.990 -8.102 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.951 5.041 -7.434 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.992 5.311 -9.192 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.981 4.013 -8.515 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.972 5.663 -6.118 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.892 4.682 -7.137 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.563 6.415 -6.902 1.00 15.00 H new ATOM 780 N SER A 51 -3.839 7.508 -10.682 1.00 15.00 N ATOM 781 CA SER A 51 -4.682 7.985 -11.775 1.00 15.00 C ATOM 782 C SER A 51 -4.103 7.613 -13.142 1.00 15.00 C ATOM 783 O SER A 51 -4.796 7.059 -13.997 1.00 15.00 O ATOM 784 CB SER A 51 -4.871 9.505 -11.674 1.00 15.00 C ATOM 785 OG SER A 51 -4.438 10.168 -12.852 1.00 15.00 O ATOM 0 H SER A 51 -3.786 8.149 -9.890 1.00 15.00 H new ATOM 0 HA SER A 51 -5.651 7.495 -11.683 1.00 15.00 H new ATOM 0 HB2 SER A 51 -5.923 9.730 -11.496 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.314 9.885 -10.817 1.00 15.00 H new ATOM 0 HG SER A 51 -4.271 11.113 -12.653 1.00 15.00 H new ATOM 791 N ASN A 52 -2.828 7.921 -13.336 1.00 15.00 N ATOM 792 CA ASN A 52 -2.155 7.624 -14.599 1.00 15.00 C ATOM 793 C ASN A 52 -1.904 6.126 -14.754 1.00 15.00 C ATOM 794 O ASN A 52 -2.017 5.579 -15.851 1.00 15.00 O ATOM 795 CB ASN A 52 -0.834 8.389 -14.695 1.00 15.00 C ATOM 796 CG ASN A 52 -0.550 8.874 -16.103 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.326 8.347 -16.789 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.293 9.884 -16.540 1.00 15.00 N ATOM 0 H ASN A 52 -2.238 8.375 -12.639 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.811 7.945 -15.408 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.861 9.243 -14.018 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.019 7.745 -14.364 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.149 10.254 -17.480 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.008 10.290 -15.936 1.00 15.00 H new ATOM 805 N TRP A 53 -1.567 5.470 -13.650 1.00 15.00 N ATOM 806 CA TRP A 53 -1.301 4.033 -13.659 1.00 15.00 C ATOM 807 C TRP A 53 -2.477 3.260 -14.239 1.00 15.00 C ATOM 808 O TRP A 53 -2.349 2.567 -15.243 1.00 15.00 O ATOM 809 CB TRP A 53 -1.034 3.541 -12.237 1.00 15.00 C ATOM 810 CG TRP A 53 -0.474 2.150 -12.164 1.00 15.00 C ATOM 811 CD1 TRP A 53 0.838 1.801 -12.013 1.00 15.00 C ATOM 812 CD2 TRP A 53 -1.211 0.922 -12.227 1.00 15.00 C ATOM 813 NE1 TRP A 53 0.961 0.432 -11.976 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.283 -0.130 -12.107 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.565 0.611 -12.371 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.669 -1.469 -12.127 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.946 -0.717 -12.392 1.00 15.00 C ATOM 818 CH2 TRP A 53 -2.000 -1.743 -12.270 1.00 15.00 C ATOM 0 H TRP A 53 -1.471 5.910 -12.735 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.424 3.860 -14.283 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.340 4.227 -11.751 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.965 3.576 -11.671 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.659 2.498 -11.934 1.00 15.00 H new ATOM 0 HE1 TRP A 53 1.835 -0.082 -11.869 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.302 1.395 -12.464 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.058 -2.262 -12.033 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.990 -0.968 -12.504 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.329 -2.771 -12.289 1.00 15.00 H new ATOM 829 N PHE A 54 -3.623 3.380 -13.584 1.00 15.00 N ATOM 830 CA PHE A 54 -4.824 2.678 -14.010 1.00 15.00 C ATOM 831 C PHE A 54 -5.351 3.214 -15.326 1.00 15.00 C ATOM 832 O PHE A 54 -6.217 2.606 -15.946 1.00 15.00 O ATOM 833 CB PHE A 54 -5.897 2.759 -12.933 1.00 15.00 C ATOM 834 CG PHE A 54 -5.416 2.213 -11.627 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.484 2.914 -10.892 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.866 0.996 -11.150 1.00 15.00 C ATOM 837 CE1 PHE A 54 -4.003 2.426 -9.704 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.388 0.491 -9.956 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.453 1.207 -9.230 1.00 15.00 C ATOM 0 H PHE A 54 -3.746 3.959 -12.753 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.557 1.633 -14.165 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.203 3.797 -12.802 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.778 2.205 -13.256 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -4.126 3.865 -11.258 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.597 0.436 -11.715 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.275 2.991 -9.141 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.744 -0.461 -9.590 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.076 0.816 -8.297 1.00 15.00 H new ATOM 849 N GLY A 55 -4.824 4.347 -15.756 1.00 15.00 N ATOM 850 CA GLY A 55 -5.258 4.916 -17.017 1.00 15.00 C ATOM 851 C GLY A 55 -4.736 4.121 -18.204 1.00 15.00 C ATOM 852 O GLY A 55 -5.499 3.729 -19.086 1.00 15.00 O ATOM 0 H GLY A 55 -4.109 4.881 -15.262 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.347 4.943 -17.048 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.912 5.947 -17.089 1.00 15.00 H new ATOM 856 N ASN A 56 -3.430 3.866 -18.201 1.00 15.00 N ATOM 857 CA ASN A 56 -2.776 3.096 -19.248 1.00 15.00 C ATOM 858 C ASN A 56 -2.578 1.670 -18.778 1.00 15.00 C ATOM 859 O ASN A 56 -2.945 0.713 -19.460 1.00 15.00 O ATOM 860 CB ASN A 56 -1.432 3.719 -19.617 1.00 15.00 C ATOM 861 CG ASN A 56 -1.212 3.777 -21.116 1.00 15.00 C ATOM 862 OD1 ASN A 56 -0.260 3.196 -21.638 1.00 15.00 O ATOM 863 ND2 ASN A 56 -2.095 4.479 -21.817 1.00 15.00 N ATOM 0 H ASN A 56 -2.797 4.189 -17.470 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.408 3.101 -20.136 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.377 4.727 -19.206 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.629 3.143 -19.157 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -1.999 4.553 -22.830 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -2.869 4.944 -21.343 1.00 15.00 H new ATOM 870 N LYS A 57 -2.002 1.544 -17.580 1.00 15.00 N ATOM 871 CA LYS A 57 -1.762 0.242 -16.982 1.00 15.00 C ATOM 872 C LYS A 57 -3.067 -0.521 -16.843 1.00 15.00 C ATOM 873 O LYS A 57 -3.066 -1.724 -16.580 1.00 15.00 O ATOM 874 CB LYS A 57 -1.088 0.375 -15.624 1.00 15.00 C ATOM 875 CG LYS A 57 -0.113 -0.751 -15.325 1.00 15.00 C ATOM 876 CD LYS A 57 1.246 -0.219 -14.904 1.00 15.00 C ATOM 877 CE LYS A 57 2.051 -1.273 -14.160 1.00 15.00 C ATOM 878 NZ LYS A 57 3.446 -0.823 -13.899 1.00 15.00 N ATOM 0 H LYS A 57 -1.695 2.332 -17.010 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.092 -0.311 -17.640 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.558 1.326 -15.581 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.852 0.400 -14.847 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.518 -1.383 -14.534 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.000 -1.379 -16.209 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.799 0.108 -15.785 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.114 0.656 -14.268 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.561 -1.504 -13.214 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.069 -2.194 -14.742 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.962 -1.569 -13.390 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 3.922 -0.627 -14.802 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.429 0.042 -13.322 1.00 15.00 H new