USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 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 48 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 51 SER OG : rot 180:sc= -0.584 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0109 F(o=-0.87,f=-0.011) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.206 USER MOD Single : A 19 ASN : amide:sc= -0.0492 X(o=-0.049,f=-0.51) USER MOD Single : A 21 TYR OH : rot 180: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 : no HD1:sc= -0.197 X(o=-0.2,f=-0.0035) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0152 F(o=-1.4,f=-0.015) 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+ 145:sc= -0.0389 (180deg=-0.702) USER MOD Single : A 41 LYS NZ :NH3+ -114:sc= 0.26 (180deg=-0.939) USER MOD Single : A 42 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0374) USER MOD Single : A 43 CYS SG : rot -110:sc= -2.96 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0838 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -3.24 K(o=-3.2,f=-4.1!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.953 -0.737 -4.951 1.00 15.00 N ATOM 187 CA GLN A 13 6.170 -0.857 -3.733 1.00 15.00 C ATOM 188 C GLN A 13 4.682 -0.633 -4.011 1.00 15.00 C ATOM 189 O GLN A 13 3.827 -1.390 -3.545 1.00 15.00 O ATOM 190 CB GLN A 13 6.705 0.120 -2.687 1.00 15.00 C ATOM 191 CG GLN A 13 6.118 1.499 -2.815 1.00 15.00 C ATOM 192 CD GLN A 13 6.986 2.456 -3.608 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.470 2.920 -4.745 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 8.103 2.778 -3.205 1.00 15.00 N flip ATOM 0 HA GLN A 13 6.267 -1.870 -3.342 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.491 -0.269 -1.692 1.00 15.00 H new ATOM 0 HB3 GLN A 13 7.789 0.183 -2.778 1.00 15.00 H new ATOM 0 HG2 GLN A 13 5.141 1.426 -3.293 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.955 1.910 -1.819 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.458 2.398 -2.328 1.00 15.00 H new ATOM 0 HE22 GLN A 13 8.674 3.425 -3.748 1.00 15.00 H new ATOM 203 N ALA A 14 4.384 0.405 -4.780 1.00 15.00 N ATOM 204 CA ALA A 14 3.010 0.731 -5.123 1.00 15.00 C ATOM 205 C ALA A 14 2.608 0.021 -6.400 1.00 15.00 C ATOM 206 O ALA A 14 1.538 -0.570 -6.484 1.00 15.00 O ATOM 207 CB ALA A 14 2.844 2.235 -5.275 1.00 15.00 C ATOM 0 H ALA A 14 5.079 1.037 -5.178 1.00 15.00 H new ATOM 0 HA ALA A 14 2.359 0.393 -4.317 1.00 15.00 H new ATOM 0 HB1 ALA A 14 1.809 2.463 -5.532 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.101 2.726 -4.337 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.502 2.596 -6.066 1.00 15.00 H new ATOM 213 N THR A 15 3.491 0.068 -7.385 1.00 15.00 N ATOM 214 CA THR A 15 3.259 -0.575 -8.658 1.00 15.00 C ATOM 215 C THR A 15 2.879 -2.036 -8.448 1.00 15.00 C ATOM 216 O THR A 15 2.111 -2.610 -9.221 1.00 15.00 O ATOM 217 CB THR A 15 4.528 -0.469 -9.492 1.00 15.00 C ATOM 218 OG1 THR A 15 5.492 0.336 -8.838 1.00 15.00 O ATOM 219 CG2 THR A 15 4.306 0.126 -10.860 1.00 15.00 C ATOM 0 H THR A 15 4.386 0.553 -7.320 1.00 15.00 H new ATOM 0 HA THR A 15 2.436 -0.085 -9.178 1.00 15.00 H new ATOM 0 HB THR A 15 4.873 -1.496 -9.610 1.00 15.00 H new ATOM 0 HG1 THR A 15 6.301 0.390 -9.389 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.254 0.170 -11.396 1.00 15.00 H new ATOM 0 HG22 THR A 15 3.603 -0.494 -11.417 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.900 1.132 -10.758 1.00 15.00 H new ATOM 227 N GLU A 16 3.398 -2.618 -7.372 1.00 15.00 N ATOM 228 CA GLU A 16 3.089 -3.997 -7.029 1.00 15.00 C ATOM 229 C GLU A 16 1.732 -4.027 -6.353 1.00 15.00 C ATOM 230 O GLU A 16 0.919 -4.920 -6.586 1.00 15.00 O ATOM 231 CB GLU A 16 4.157 -4.585 -6.105 1.00 15.00 C ATOM 232 CG GLU A 16 5.441 -4.965 -6.823 1.00 15.00 C ATOM 233 CD GLU A 16 6.528 -5.426 -5.872 1.00 15.00 C ATOM 234 OE1 GLU A 16 6.848 -4.672 -4.928 1.00 15.00 O ATOM 235 OE2 GLU A 16 7.059 -6.538 -6.069 1.00 15.00 O ATOM 0 H GLU A 16 4.034 -2.154 -6.724 1.00 15.00 H new ATOM 0 HA GLU A 16 3.071 -4.603 -7.935 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.388 -3.861 -5.324 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.752 -5.468 -5.611 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.230 -5.759 -7.540 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.801 -4.108 -7.392 1.00 15.00 H new ATOM 242 N ILE A 17 1.491 -3.007 -5.539 1.00 15.00 N ATOM 243 CA ILE A 17 0.226 -2.858 -4.847 1.00 15.00 C ATOM 244 C ILE A 17 -0.878 -2.632 -5.869 1.00 15.00 C ATOM 245 O ILE A 17 -1.987 -3.145 -5.742 1.00 15.00 O ATOM 246 CB ILE A 17 0.293 -1.652 -3.881 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.967 -2.031 -2.551 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.093 -1.075 -3.629 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.304 -3.499 -2.414 1.00 15.00 C ATOM 0 H ILE A 17 2.165 -2.267 -5.344 1.00 15.00 H new ATOM 0 HA ILE A 17 0.018 -3.761 -4.273 1.00 15.00 H new ATOM 0 HB ILE A 17 0.903 -0.887 -4.361 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.883 -1.450 -2.444 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.309 -1.744 -1.730 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.016 -0.229 -2.947 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.526 -0.742 -4.573 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.731 -1.840 -3.187 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.775 -3.675 -1.447 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.391 -4.090 -2.486 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.989 -3.791 -3.210 1.00 15.00 H new ATOM 261 N LEU A 18 -0.537 -1.856 -6.886 1.00 15.00 N ATOM 262 CA LEU A 18 -1.448 -1.530 -7.967 1.00 15.00 C ATOM 263 C LEU A 18 -1.549 -2.695 -8.939 1.00 15.00 C ATOM 264 O LEU A 18 -2.636 -3.053 -9.388 1.00 15.00 O ATOM 265 CB LEU A 18 -0.931 -0.295 -8.691 1.00 15.00 C ATOM 266 CG LEU A 18 -0.702 0.930 -7.801 1.00 15.00 C ATOM 267 CD1 LEU A 18 -0.101 2.071 -8.606 1.00 15.00 C ATOM 268 CD2 LEU A 18 -2.000 1.368 -7.135 1.00 15.00 C ATOM 0 H LEU A 18 0.386 -1.433 -6.983 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.440 -1.333 -7.560 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.008 -0.548 -9.184 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.640 -0.028 -9.475 1.00 15.00 H new ATOM 0 HG LEU A 18 0.003 0.653 -7.018 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.054 2.932 -7.956 1.00 15.00 H new ATOM 0 HD12 LEU A 18 0.854 1.756 -9.026 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.780 2.344 -9.414 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.811 2.240 -6.508 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.733 1.623 -7.900 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.385 0.555 -6.520 1.00 15.00 H new ATOM 280 N ASN A 19 -0.402 -3.291 -9.247 1.00 15.00 N ATOM 281 CA ASN A 19 -0.355 -4.429 -10.153 1.00 15.00 C ATOM 282 C ASN A 19 -1.092 -5.601 -9.528 1.00 15.00 C ATOM 283 O ASN A 19 -1.912 -6.255 -10.172 1.00 15.00 O ATOM 284 CB ASN A 19 1.094 -4.817 -10.455 1.00 15.00 C ATOM 285 CG ASN A 19 1.194 -6.016 -11.377 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.023 -7.158 -10.950 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.472 -5.762 -12.649 1.00 15.00 N ATOM 0 H ASN A 19 0.506 -3.004 -8.882 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.837 -4.156 -11.092 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.606 -3.969 -10.910 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.610 -5.037 -9.521 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.552 -6.529 -13.317 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.606 -4.800 -12.959 1.00 15.00 H new ATOM 294 N GLU A 20 -0.808 -5.841 -8.254 1.00 15.00 N ATOM 295 CA GLU A 20 -1.455 -6.913 -7.519 1.00 15.00 C ATOM 296 C GLU A 20 -2.919 -6.566 -7.285 1.00 15.00 C ATOM 297 O GLU A 20 -3.774 -7.448 -7.220 1.00 15.00 O ATOM 298 CB GLU A 20 -0.751 -7.152 -6.182 1.00 15.00 C ATOM 299 CG GLU A 20 -1.017 -8.530 -5.592 1.00 15.00 C ATOM 300 CD GLU A 20 0.256 -9.252 -5.199 1.00 15.00 C ATOM 301 OE1 GLU A 20 1.159 -9.370 -6.053 1.00 15.00 O ATOM 302 OE2 GLU A 20 0.350 -9.702 -4.037 1.00 15.00 O ATOM 0 H GLU A 20 -0.132 -5.305 -7.710 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.392 -7.828 -8.108 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.323 -7.025 -6.318 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.074 -6.392 -5.470 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -1.658 -8.428 -4.716 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.563 -9.133 -6.318 1.00 15.00 H new ATOM 309 N TYR A 21 -3.203 -5.269 -7.169 1.00 15.00 N ATOM 310 CA TYR A 21 -4.572 -4.807 -6.956 1.00 15.00 C ATOM 311 C TYR A 21 -5.354 -4.825 -8.264 1.00 15.00 C ATOM 312 O TYR A 21 -6.562 -5.057 -8.280 1.00 15.00 O ATOM 313 CB TYR A 21 -4.569 -3.394 -6.377 1.00 15.00 C ATOM 314 CG TYR A 21 -5.937 -2.752 -6.332 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.883 -3.151 -5.399 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.281 -1.748 -7.228 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.135 -2.569 -5.357 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.531 -1.160 -7.194 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.454 -1.573 -6.257 1.00 15.00 C ATOM 320 OH TYR A 21 -9.700 -0.990 -6.219 1.00 15.00 O ATOM 0 H TYR A 21 -2.507 -4.525 -7.219 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.054 -5.482 -6.249 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.159 -3.426 -5.368 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.903 -2.769 -6.972 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.636 -3.930 -4.693 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.560 -1.422 -7.963 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.860 -2.892 -4.624 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.784 -0.381 -7.898 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.763 -0.306 -6.918 1.00 15.00 H new ATOM 330 N PHE A 22 -4.648 -4.571 -9.355 1.00 15.00 N ATOM 331 CA PHE A 22 -5.246 -4.545 -10.681 1.00 15.00 C ATOM 332 C PHE A 22 -5.665 -5.948 -11.108 1.00 15.00 C ATOM 333 O PHE A 22 -6.852 -6.259 -11.188 1.00 15.00 O ATOM 334 CB PHE A 22 -4.245 -3.955 -11.676 1.00 15.00 C ATOM 335 CG PHE A 22 -4.689 -4.004 -13.108 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.961 -3.597 -13.471 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.824 -4.452 -14.092 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.366 -3.639 -14.793 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.220 -4.496 -15.414 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.493 -4.089 -15.766 1.00 15.00 C ATOM 0 H PHE A 22 -3.647 -4.377 -9.346 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.140 -3.921 -10.660 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.051 -2.917 -11.404 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.301 -4.491 -11.583 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.645 -3.243 -12.714 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.828 -4.771 -13.822 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.362 -3.321 -15.064 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.536 -4.848 -16.172 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.805 -4.122 -16.799 1.00 15.00 H new ATOM 350 N TYR A 23 -4.674 -6.790 -11.372 1.00 15.00 N ATOM 351 CA TYR A 23 -4.910 -8.165 -11.782 1.00 15.00 C ATOM 352 C TYR A 23 -5.871 -8.871 -10.826 1.00 15.00 C ATOM 353 O TYR A 23 -6.918 -9.362 -11.238 1.00 15.00 O ATOM 354 CB TYR A 23 -3.583 -8.921 -11.841 1.00 15.00 C ATOM 355 CG TYR A 23 -2.906 -8.844 -13.193 1.00 15.00 C ATOM 356 CD1 TYR A 23 -3.328 -9.641 -14.250 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.845 -7.973 -13.409 1.00 15.00 C ATOM 358 CE1 TYR A 23 -2.711 -9.571 -15.485 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.223 -7.898 -14.640 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.660 -8.699 -15.675 1.00 15.00 C ATOM 361 OH TYR A 23 -1.043 -8.628 -16.903 1.00 15.00 O ATOM 0 H TYR A 23 -3.688 -6.538 -11.308 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.367 -8.153 -12.771 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.911 -8.519 -11.083 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.758 -9.967 -11.590 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -4.151 -10.326 -14.104 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.501 -7.344 -12.601 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -3.051 -10.196 -16.297 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.399 -7.216 -14.792 1.00 15.00 H new ATOM 0 HH TYR A 23 -0.323 -7.964 -16.869 1.00 15.00 H new ATOM 371 N SER A 24 -5.520 -8.897 -9.538 1.00 15.00 N ATOM 372 CA SER A 24 -6.366 -9.501 -8.510 1.00 15.00 C ATOM 373 C SER A 24 -7.820 -9.185 -8.793 1.00 15.00 C ATOM 374 O SER A 24 -8.724 -9.990 -8.569 1.00 15.00 O ATOM 375 CB SER A 24 -5.977 -8.990 -7.122 1.00 15.00 C ATOM 376 OG SER A 24 -6.858 -9.487 -6.129 1.00 15.00 O ATOM 0 H SER A 24 -4.649 -8.503 -9.182 1.00 15.00 H new ATOM 0 HA SER A 24 -6.223 -10.581 -8.530 1.00 15.00 H new ATOM 0 HB2 SER A 24 -4.956 -9.295 -6.892 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.994 -7.900 -7.115 1.00 15.00 H new ATOM 0 HG SER A 24 -6.587 -9.147 -5.251 1.00 15.00 H new ATOM 382 N HIS A 25 -8.006 -7.962 -9.264 1.00 15.00 N ATOM 383 CA HIS A 25 -9.305 -7.422 -9.575 1.00 15.00 C ATOM 384 C HIS A 25 -9.425 -7.109 -11.062 1.00 15.00 C ATOM 385 O HIS A 25 -10.124 -6.178 -11.461 1.00 15.00 O ATOM 386 CB HIS A 25 -9.471 -6.151 -8.765 1.00 15.00 C ATOM 387 CG HIS A 25 -9.635 -6.399 -7.300 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.622 -7.207 -6.782 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.915 -5.959 -6.242 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.504 -7.253 -5.468 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.476 -6.503 -5.114 1.00 15.00 N ATOM 0 H HIS A 25 -7.240 -7.312 -9.441 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.080 -8.148 -9.330 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.602 -5.512 -8.923 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.340 -5.605 -9.133 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.059 -5.302 -6.279 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.140 -7.810 -4.796 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.152 -6.353 -4.159 1.00 15.00 H new ATOM 400 N LEU A 26 -8.725 -7.888 -11.873 1.00 15.00 N ATOM 401 CA LEU A 26 -8.727 -7.704 -13.314 1.00 15.00 C ATOM 402 C LEU A 26 -10.118 -7.946 -13.896 1.00 15.00 C ATOM 403 O LEU A 26 -10.452 -7.435 -14.965 1.00 15.00 O ATOM 404 CB LEU A 26 -7.697 -8.637 -13.955 1.00 15.00 C ATOM 405 CG LEU A 26 -7.108 -8.151 -15.277 1.00 15.00 C ATOM 406 CD1 LEU A 26 -8.208 -7.948 -16.300 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.325 -6.864 -15.069 1.00 15.00 C ATOM 0 H LEU A 26 -8.143 -8.661 -11.552 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.454 -6.672 -13.535 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.882 -8.791 -13.248 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -8.164 -9.608 -14.120 1.00 15.00 H new ATOM 0 HG LEU A 26 -6.423 -8.911 -15.653 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.773 -7.601 -17.238 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.728 -8.891 -16.468 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -8.915 -7.205 -15.931 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -5.912 -6.531 -16.021 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.988 -6.095 -14.673 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -5.513 -7.042 -14.364 1.00 15.00 H new ATOM 419 N SER A 27 -10.937 -8.709 -13.178 1.00 15.00 N ATOM 420 CA SER A 27 -12.296 -8.989 -13.625 1.00 15.00 C ATOM 421 C SER A 27 -13.104 -7.696 -13.721 1.00 15.00 C ATOM 422 O SER A 27 -14.083 -7.617 -14.462 1.00 15.00 O ATOM 423 CB SER A 27 -12.981 -9.964 -12.665 1.00 15.00 C ATOM 424 OG SER A 27 -14.377 -10.012 -12.898 1.00 15.00 O ATOM 0 H SER A 27 -10.685 -9.142 -12.290 1.00 15.00 H new ATOM 0 HA SER A 27 -12.246 -9.445 -14.614 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.554 -10.960 -12.787 1.00 15.00 H new ATOM 0 HB3 SER A 27 -12.791 -9.660 -11.636 1.00 15.00 H new ATOM 0 HG SER A 27 -14.791 -10.643 -12.273 1.00 15.00 H new ATOM 430 N ASN A 28 -12.681 -6.686 -12.964 1.00 15.00 N ATOM 431 CA ASN A 28 -13.354 -5.391 -12.955 1.00 15.00 C ATOM 432 C ASN A 28 -12.579 -4.393 -12.097 1.00 15.00 C ATOM 433 O ASN A 28 -13.058 -3.952 -11.051 1.00 15.00 O ATOM 434 CB ASN A 28 -14.784 -5.538 -12.430 1.00 15.00 C ATOM 435 CG ASN A 28 -15.804 -5.619 -13.549 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.582 -6.695 -13.562 1.00 15.00 O flip ATOM 437 ND2 ASN A 28 -15.893 -4.724 -14.389 1.00 15.00 N flip ATOM 0 H ASN A 28 -11.871 -6.741 -12.346 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.393 -5.016 -13.978 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.852 -6.435 -11.814 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.021 -4.691 -11.786 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -15.274 -3.915 -14.340 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -16.586 -4.791 -15.134 1.00 15.00 H new ATOM 444 N PRO A 29 -11.357 -4.032 -12.526 1.00 15.00 N ATOM 445 CA PRO A 29 -10.503 -3.097 -11.798 1.00 15.00 C ATOM 446 C PRO A 29 -10.784 -1.642 -12.152 1.00 15.00 C ATOM 447 O PRO A 29 -10.100 -1.054 -12.989 1.00 15.00 O ATOM 448 CB PRO A 29 -9.108 -3.497 -12.264 1.00 15.00 C ATOM 449 CG PRO A 29 -9.303 -3.959 -13.670 1.00 15.00 C ATOM 450 CD PRO A 29 -10.704 -4.519 -13.755 1.00 15.00 C ATOM 0 HA PRO A 29 -10.655 -3.152 -10.720 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.416 -2.656 -12.215 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.693 -4.288 -11.640 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.174 -3.133 -14.370 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.567 -4.718 -13.933 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.221 -4.168 -14.648 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.697 -5.608 -13.799 1.00 15.00 H new ATOM 458 N TYR A 30 -11.788 -1.064 -11.503 1.00 15.00 N ATOM 459 CA TYR A 30 -12.153 0.325 -11.744 1.00 15.00 C ATOM 460 C TYR A 30 -12.086 1.126 -10.448 1.00 15.00 C ATOM 461 O TYR A 30 -13.114 1.457 -9.857 1.00 15.00 O ATOM 462 CB TYR A 30 -13.554 0.409 -12.353 1.00 15.00 C ATOM 463 CG TYR A 30 -13.733 -0.463 -13.576 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.679 -0.682 -14.457 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.953 -1.067 -13.852 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.836 -1.479 -15.574 1.00 15.00 C ATOM 467 CE2 TYR A 30 -15.118 -1.866 -14.968 1.00 15.00 C ATOM 468 CZ TYR A 30 -14.057 -2.068 -15.825 1.00 15.00 C ATOM 469 OH TYR A 30 -14.218 -2.862 -16.938 1.00 15.00 O ATOM 0 H TYR A 30 -12.363 -1.537 -10.806 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.442 0.753 -12.451 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.287 0.120 -11.600 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.764 1.445 -12.621 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.722 -0.221 -14.264 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.787 -0.910 -13.184 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -12.007 -1.640 -16.247 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -16.073 -2.329 -15.167 1.00 15.00 H new ATOM 0 HH TYR A 30 -15.137 -3.201 -16.968 1.00 15.00 H new ATOM 479 N PRO A 31 -10.865 1.443 -9.989 1.00 15.00 N ATOM 480 CA PRO A 31 -10.654 2.203 -8.752 1.00 15.00 C ATOM 481 C PRO A 31 -11.282 3.591 -8.809 1.00 15.00 C ATOM 482 O PRO A 31 -10.653 4.552 -9.250 1.00 15.00 O ATOM 483 CB PRO A 31 -9.127 2.312 -8.643 1.00 15.00 C ATOM 484 CG PRO A 31 -8.619 2.046 -10.019 1.00 15.00 C ATOM 485 CD PRO A 31 -9.592 1.083 -10.634 1.00 15.00 C ATOM 0 HA PRO A 31 -11.118 1.713 -7.896 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.826 3.301 -8.296 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.730 1.590 -7.930 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.560 2.967 -10.599 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.615 1.623 -9.990 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.642 1.196 -11.717 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.317 0.048 -10.434 1.00 15.00 H new ATOM 493 N SER A 32 -12.528 3.689 -8.354 1.00 15.00 N ATOM 494 CA SER A 32 -13.240 4.959 -8.349 1.00 15.00 C ATOM 495 C SER A 32 -12.536 5.965 -7.443 1.00 15.00 C ATOM 496 O SER A 32 -11.378 5.775 -7.072 1.00 15.00 O ATOM 497 CB SER A 32 -14.685 4.755 -7.888 1.00 15.00 C ATOM 498 OG SER A 32 -15.589 5.470 -8.711 1.00 15.00 O ATOM 0 H SER A 32 -13.064 2.903 -7.985 1.00 15.00 H new ATOM 0 HA SER A 32 -13.247 5.354 -9.365 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.930 3.693 -7.910 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.790 5.085 -6.855 1.00 15.00 H new ATOM 0 HG SER A 32 -16.505 5.322 -8.396 1.00 15.00 H new ATOM 504 N GLU A 33 -13.240 7.034 -7.087 1.00 15.00 N ATOM 505 CA GLU A 33 -12.676 8.065 -6.224 1.00 15.00 C ATOM 506 C GLU A 33 -12.227 7.473 -4.891 1.00 15.00 C ATOM 507 O GLU A 33 -11.264 7.943 -4.286 1.00 15.00 O ATOM 508 CB GLU A 33 -13.699 9.177 -5.984 1.00 15.00 C ATOM 509 CG GLU A 33 -15.009 8.683 -5.393 1.00 15.00 C ATOM 510 CD GLU A 33 -15.331 9.335 -4.062 1.00 15.00 C ATOM 511 OE1 GLU A 33 -14.384 9.711 -3.340 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.531 9.468 -3.741 1.00 15.00 O ATOM 0 H GLU A 33 -14.201 7.209 -7.382 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.805 8.486 -6.726 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.265 9.920 -5.314 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.904 9.681 -6.929 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -15.818 8.882 -6.096 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.959 7.602 -5.261 1.00 15.00 H new ATOM 519 N GLU A 34 -12.929 6.439 -4.441 1.00 15.00 N ATOM 520 CA GLU A 34 -12.601 5.784 -3.181 1.00 15.00 C ATOM 521 C GLU A 34 -11.305 4.989 -3.299 1.00 15.00 C ATOM 522 O GLU A 34 -10.343 5.241 -2.573 1.00 15.00 O ATOM 523 CB GLU A 34 -13.743 4.861 -2.750 1.00 15.00 C ATOM 524 CG GLU A 34 -14.036 4.915 -1.260 1.00 15.00 C ATOM 525 CD GLU A 34 -14.980 6.043 -0.892 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.818 7.154 -1.438 1.00 15.00 O ATOM 527 OE2 GLU A 34 -15.882 5.814 -0.058 1.00 15.00 O ATOM 0 H GLU A 34 -13.729 6.037 -4.930 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.462 6.557 -2.425 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.645 5.131 -3.300 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.496 3.836 -3.027 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -14.469 3.966 -0.944 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.101 5.036 -0.714 1.00 15.00 H new ATOM 534 N ALA A 35 -11.285 4.030 -4.219 1.00 15.00 N ATOM 535 CA ALA A 35 -10.103 3.200 -4.433 1.00 15.00 C ATOM 536 C ALA A 35 -8.886 4.063 -4.743 1.00 15.00 C ATOM 537 O ALA A 35 -7.809 3.863 -4.181 1.00 15.00 O ATOM 538 CB ALA A 35 -10.352 2.207 -5.557 1.00 15.00 C ATOM 0 H ALA A 35 -12.072 3.808 -4.828 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.902 2.645 -3.516 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.462 1.595 -5.705 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.194 1.566 -5.296 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.578 2.747 -6.476 1.00 15.00 H new ATOM 544 N LYS A 36 -9.068 5.030 -5.635 1.00 15.00 N ATOM 545 CA LYS A 36 -7.994 5.937 -6.018 1.00 15.00 C ATOM 546 C LYS A 36 -7.389 6.592 -4.783 1.00 15.00 C ATOM 547 O LYS A 36 -6.227 6.362 -4.452 1.00 15.00 O ATOM 548 CB LYS A 36 -8.537 6.994 -6.986 1.00 15.00 C ATOM 549 CG LYS A 36 -7.604 8.169 -7.211 1.00 15.00 C ATOM 550 CD LYS A 36 -7.989 9.360 -6.344 1.00 15.00 C ATOM 551 CE LYS A 36 -8.572 10.493 -7.173 1.00 15.00 C ATOM 552 NZ LYS A 36 -7.748 11.730 -7.080 1.00 15.00 N ATOM 0 H LYS A 36 -9.954 5.206 -6.108 1.00 15.00 H new ATOM 0 HA LYS A 36 -7.207 5.373 -6.519 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -8.744 6.520 -7.945 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -9.487 7.367 -6.603 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -6.580 7.870 -6.987 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -7.629 8.459 -8.261 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.716 9.045 -5.595 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.111 9.717 -5.806 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -8.643 10.181 -8.215 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.586 10.706 -6.835 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -7.764 12.227 -7.993 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.136 12.351 -6.341 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -6.768 11.477 -6.840 1.00 15.00 H new ATOM 566 N GLU A 37 -8.190 7.396 -4.096 1.00 15.00 N ATOM 567 CA GLU A 37 -7.732 8.067 -2.886 1.00 15.00 C ATOM 568 C GLU A 37 -7.210 7.048 -1.875 1.00 15.00 C ATOM 569 O GLU A 37 -6.403 7.376 -1.007 1.00 15.00 O ATOM 570 CB GLU A 37 -8.867 8.889 -2.268 1.00 15.00 C ATOM 571 CG GLU A 37 -8.573 10.379 -2.205 1.00 15.00 C ATOM 572 CD GLU A 37 -8.884 10.978 -0.846 1.00 15.00 C ATOM 573 OE1 GLU A 37 -8.587 10.321 0.173 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.423 12.103 -0.803 1.00 15.00 O ATOM 0 H GLU A 37 -9.156 7.599 -4.354 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.918 8.741 -3.154 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.777 8.731 -2.847 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -9.063 8.523 -1.260 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.522 10.549 -2.441 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.158 10.894 -2.967 1.00 15.00 H new ATOM 581 N GLU A 38 -7.673 5.805 -1.996 1.00 15.00 N ATOM 582 CA GLU A 38 -7.245 4.740 -1.096 1.00 15.00 C ATOM 583 C GLU A 38 -5.828 4.288 -1.433 1.00 15.00 C ATOM 584 O GLU A 38 -4.925 4.382 -0.602 1.00 15.00 O ATOM 585 CB GLU A 38 -8.205 3.553 -1.180 1.00 15.00 C ATOM 586 CG GLU A 38 -9.318 3.597 -0.145 1.00 15.00 C ATOM 587 CD GLU A 38 -10.157 2.333 -0.137 1.00 15.00 C ATOM 588 OE1 GLU A 38 -10.652 1.944 -1.215 1.00 15.00 O ATOM 589 OE2 GLU A 38 -10.319 1.736 0.948 1.00 15.00 O ATOM 0 H GLU A 38 -8.343 5.513 -2.707 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.254 5.130 -0.078 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.647 3.524 -2.176 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.640 2.629 -1.055 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.884 3.747 0.844 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.961 4.454 -0.344 1.00 15.00 H new ATOM 596 N LEU A 39 -5.636 3.804 -2.660 1.00 15.00 N ATOM 597 CA LEU A 39 -4.321 3.349 -3.101 1.00 15.00 C ATOM 598 C LEU A 39 -3.272 4.412 -2.820 1.00 15.00 C ATOM 599 O LEU A 39 -2.181 4.114 -2.336 1.00 15.00 O ATOM 600 CB LEU A 39 -4.334 3.033 -4.597 1.00 15.00 C ATOM 601 CG LEU A 39 -5.394 2.022 -5.038 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.532 2.021 -6.553 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.044 0.633 -4.531 1.00 15.00 C ATOM 0 H LEU A 39 -6.371 3.718 -3.362 1.00 15.00 H new ATOM 0 HA LEU A 39 -4.074 2.443 -2.548 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.489 3.961 -5.147 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.352 2.654 -4.881 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.352 2.314 -4.608 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.290 1.296 -6.849 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.827 3.014 -6.892 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.577 1.752 -7.005 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.808 -0.075 -4.853 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.077 0.332 -4.934 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.996 0.645 -3.442 1.00 15.00 H new ATOM 615 N ALA A 40 -3.613 5.658 -3.129 1.00 15.00 N ATOM 616 CA ALA A 40 -2.699 6.771 -2.910 1.00 15.00 C ATOM 617 C ALA A 40 -2.091 6.724 -1.506 1.00 15.00 C ATOM 618 O ALA A 40 -0.871 6.757 -1.347 1.00 15.00 O ATOM 619 CB ALA A 40 -3.414 8.094 -3.132 1.00 15.00 C ATOM 0 H ALA A 40 -4.513 5.922 -3.531 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.886 6.683 -3.631 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.718 8.916 -2.965 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.789 8.138 -4.155 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.249 8.178 -2.436 1.00 15.00 H new ATOM 625 N LYS A 41 -2.953 6.650 -0.493 1.00 15.00 N ATOM 626 CA LYS A 41 -2.507 6.603 0.897 1.00 15.00 C ATOM 627 C LYS A 41 -1.628 5.382 1.162 1.00 15.00 C ATOM 628 O LYS A 41 -0.643 5.473 1.896 1.00 15.00 O ATOM 629 CB LYS A 41 -3.717 6.577 1.846 1.00 15.00 C ATOM 630 CG LYS A 41 -4.494 7.894 2.018 1.00 15.00 C ATOM 631 CD LYS A 41 -3.896 9.090 1.280 1.00 15.00 C ATOM 632 CE LYS A 41 -4.517 9.266 -0.092 1.00 15.00 C ATOM 633 NZ LYS A 41 -5.869 9.887 -0.019 1.00 15.00 N ATOM 0 H LYS A 41 -3.966 6.621 -0.610 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.916 7.500 1.081 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.412 5.817 1.489 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.371 6.256 2.829 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.516 7.745 1.671 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.550 8.131 3.080 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -4.049 9.995 1.868 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -2.819 8.954 1.178 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.866 9.887 -0.707 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -4.590 8.296 -0.584 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -6.584 9.201 -0.336 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -6.070 10.168 0.962 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.899 10.726 -0.632 1.00 15.00 H new ATOM 647 N LYS A 42 -1.983 4.241 0.577 1.00 15.00 N ATOM 648 CA LYS A 42 -1.216 3.012 0.773 1.00 15.00 C ATOM 649 C LYS A 42 0.283 3.261 0.625 1.00 15.00 C ATOM 650 O LYS A 42 1.071 2.910 1.503 1.00 15.00 O ATOM 651 CB LYS A 42 -1.663 1.942 -0.225 1.00 15.00 C ATOM 652 CG LYS A 42 -2.448 0.809 0.411 1.00 15.00 C ATOM 653 CD LYS A 42 -3.773 0.592 -0.297 1.00 15.00 C ATOM 654 CE LYS A 42 -4.846 0.104 0.663 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.850 1.163 0.959 1.00 15.00 N ATOM 0 H LYS A 42 -2.793 4.141 -0.034 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.406 2.662 1.788 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.275 2.409 -0.996 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.784 1.530 -0.722 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.860 -0.108 0.376 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.627 1.033 1.463 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -4.095 1.524 -0.761 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.643 -0.135 -1.099 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -5.349 -0.763 0.235 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -4.380 -0.224 1.592 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.385 0.906 1.813 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.363 2.069 1.115 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -6.504 1.255 0.156 1.00 15.00 H new ATOM 669 N CYS A 43 0.668 3.864 -0.493 1.00 15.00 N ATOM 670 CA CYS A 43 2.075 4.153 -0.758 1.00 15.00 C ATOM 671 C CYS A 43 2.453 5.561 -0.298 1.00 15.00 C ATOM 672 O CYS A 43 3.608 5.823 0.038 1.00 15.00 O ATOM 673 CB CYS A 43 2.402 3.977 -2.247 1.00 15.00 C ATOM 674 SG CYS A 43 1.069 4.436 -3.380 1.00 15.00 S ATOM 0 H CYS A 43 0.029 4.162 -1.230 1.00 15.00 H new ATOM 0 HA CYS A 43 2.666 3.438 -0.185 1.00 15.00 H new ATOM 0 HB2 CYS A 43 3.282 4.575 -2.484 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.667 2.935 -2.425 1.00 15.00 H new ATOM 0 HG CYS A 43 0.589 3.366 -3.941 1.00 15.00 H new ATOM 680 N GLY A 44 1.476 6.462 -0.283 1.00 15.00 N ATOM 681 CA GLY A 44 1.736 7.828 0.140 1.00 15.00 C ATOM 682 C GLY A 44 2.356 8.670 -0.959 1.00 15.00 C ATOM 683 O GLY A 44 3.207 9.519 -0.695 1.00 15.00 O ATOM 0 H GLY A 44 0.511 6.273 -0.555 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.802 8.289 0.463 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.401 7.817 1.003 1.00 15.00 H new ATOM 687 N ILE A 45 1.926 8.431 -2.192 1.00 15.00 N ATOM 688 CA ILE A 45 2.433 9.164 -3.342 1.00 15.00 C ATOM 689 C ILE A 45 1.398 10.183 -3.824 1.00 15.00 C ATOM 690 O ILE A 45 0.787 10.890 -3.022 1.00 15.00 O ATOM 691 CB ILE A 45 2.804 8.181 -4.481 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.579 7.360 -4.910 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.923 7.257 -4.030 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.905 6.240 -5.876 1.00 15.00 C ATOM 0 H ILE A 45 1.222 7.729 -2.420 1.00 15.00 H new ATOM 0 HA ILE A 45 3.332 9.704 -3.045 1.00 15.00 H new ATOM 0 HB ILE A 45 3.147 8.760 -5.338 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.107 6.937 -4.023 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.850 8.026 -5.372 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.176 6.570 -4.838 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.800 7.849 -3.769 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.597 6.688 -3.159 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.991 5.704 -6.134 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.349 6.657 -6.780 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.610 5.551 -5.410 1.00 15.00 H new ATOM 706 N THR A 46 1.175 10.215 -5.123 1.00 15.00 N ATOM 707 CA THR A 46 0.200 11.075 -5.733 1.00 15.00 C ATOM 708 C THR A 46 -0.527 10.237 -6.741 1.00 15.00 C ATOM 709 O THR A 46 0.082 9.518 -7.533 1.00 15.00 O ATOM 710 CB THR A 46 0.819 12.285 -6.408 1.00 15.00 C ATOM 711 OG1 THR A 46 1.783 11.890 -7.368 1.00 15.00 O ATOM 712 CG2 THR A 46 1.484 13.244 -5.445 1.00 15.00 C ATOM 0 H THR A 46 1.679 9.631 -5.790 1.00 15.00 H new ATOM 0 HA THR A 46 -0.465 11.474 -4.967 1.00 15.00 H new ATOM 0 HB THR A 46 -0.015 12.803 -6.881 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.168 12.686 -7.792 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.904 14.084 -5.999 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.747 13.612 -4.731 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.281 12.728 -4.910 1.00 15.00 H new ATOM 720 N VAL A 47 -1.821 10.270 -6.657 1.00 15.00 N ATOM 721 CA VAL A 47 -2.643 9.464 -7.490 1.00 15.00 C ATOM 722 C VAL A 47 -2.313 9.539 -8.953 1.00 15.00 C ATOM 723 O VAL A 47 -2.506 8.565 -9.658 1.00 15.00 O ATOM 724 CB VAL A 47 -4.100 9.759 -7.203 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.947 9.811 -8.453 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.535 8.689 -6.269 1.00 15.00 C ATOM 0 H VAL A 47 -2.334 10.862 -6.004 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.433 8.425 -7.236 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.223 10.750 -6.766 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.981 10.026 -8.183 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.574 10.594 -9.113 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -4.898 8.850 -8.966 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.584 8.834 -6.013 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.409 7.717 -6.745 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -3.931 8.730 -5.362 1.00 15.00 H new ATOM 736 N SER A 48 -1.789 10.641 -9.423 1.00 15.00 N ATOM 737 CA SER A 48 -1.434 10.693 -10.830 1.00 15.00 C ATOM 738 C SER A 48 -0.487 9.536 -11.132 1.00 15.00 C ATOM 739 O SER A 48 -0.507 8.976 -12.225 1.00 15.00 O ATOM 740 CB SER A 48 -0.809 12.038 -11.209 1.00 15.00 C ATOM 741 OG SER A 48 -1.027 12.335 -12.578 1.00 15.00 O ATOM 0 H SER A 48 -1.602 11.486 -8.884 1.00 15.00 H new ATOM 0 HA SER A 48 -2.337 10.596 -11.432 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.235 12.828 -10.590 1.00 15.00 H new ATOM 0 HB3 SER A 48 0.261 12.015 -11.005 1.00 15.00 H new ATOM 0 HG SER A 48 -0.620 13.200 -12.794 1.00 15.00 H new ATOM 747 N GLN A 49 0.283 9.127 -10.119 1.00 15.00 N ATOM 748 CA GLN A 49 1.159 7.973 -10.264 1.00 15.00 C ATOM 749 C GLN A 49 0.256 6.770 -10.490 1.00 15.00 C ATOM 750 O GLN A 49 0.501 5.923 -11.350 1.00 15.00 O ATOM 751 CB GLN A 49 2.020 7.768 -9.011 1.00 15.00 C ATOM 752 CG GLN A 49 2.605 9.052 -8.443 1.00 15.00 C ATOM 753 CD GLN A 49 4.068 9.234 -8.794 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.401 9.756 -9.857 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.950 8.804 -7.899 1.00 15.00 N ATOM 0 H GLN A 49 0.314 9.575 -9.203 1.00 15.00 H new ATOM 0 HA GLN A 49 1.847 8.116 -11.097 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.416 7.286 -8.243 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.835 7.085 -9.251 1.00 15.00 H new ATOM 0 HG2 GLN A 49 2.037 9.903 -8.819 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.493 9.049 -7.359 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.628 8.377 -7.030 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.949 8.901 -8.080 1.00 15.00 H new ATOM 764 N VAL A 50 -0.835 6.765 -9.727 1.00 15.00 N ATOM 765 CA VAL A 50 -1.869 5.755 -9.818 1.00 15.00 C ATOM 766 C VAL A 50 -2.734 6.073 -11.038 1.00 15.00 C ATOM 767 O VAL A 50 -2.821 5.284 -11.978 1.00 15.00 O ATOM 768 CB VAL A 50 -2.734 5.764 -8.532 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.016 4.957 -8.699 1.00 15.00 C ATOM 770 CG2 VAL A 50 -1.926 5.256 -7.343 1.00 15.00 C ATOM 0 H VAL A 50 -1.022 7.476 -9.020 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.424 4.765 -9.921 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.027 6.796 -8.342 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.591 4.991 -7.773 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.609 5.380 -9.510 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.767 3.922 -8.933 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.548 5.269 -6.448 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.592 4.237 -7.539 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.059 5.899 -7.191 1.00 15.00 H new ATOM 780 N SER A 51 -3.347 7.259 -11.015 1.00 15.00 N ATOM 781 CA SER A 51 -4.192 7.736 -12.108 1.00 15.00 C ATOM 782 C SER A 51 -3.638 7.321 -13.469 1.00 15.00 C ATOM 783 O SER A 51 -4.347 6.747 -14.300 1.00 15.00 O ATOM 784 CB SER A 51 -4.330 9.261 -12.038 1.00 15.00 C ATOM 785 OG SER A 51 -3.712 9.897 -13.146 1.00 15.00 O ATOM 0 H SER A 51 -3.270 7.914 -10.237 1.00 15.00 H new ATOM 0 HA SER A 51 -5.175 7.278 -11.995 1.00 15.00 H new ATOM 0 HB2 SER A 51 -5.386 9.529 -12.007 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.882 9.625 -11.113 1.00 15.00 H new ATOM 0 HG SER A 51 -3.821 10.868 -13.069 1.00 15.00 H new ATOM 791 N ASN A 52 -2.365 7.614 -13.688 1.00 15.00 N ATOM 792 CA ASN A 52 -1.710 7.276 -14.948 1.00 15.00 C ATOM 793 C ASN A 52 -1.494 5.771 -15.074 1.00 15.00 C ATOM 794 O ASN A 52 -1.607 5.209 -16.163 1.00 15.00 O ATOM 795 CB ASN A 52 -0.371 8.008 -15.071 1.00 15.00 C ATOM 796 CG ASN A 52 -0.190 8.655 -16.430 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.415 8.075 -17.333 1.00 15.00 O ATOM 798 ND2 ASN A 52 -0.716 9.865 -16.581 1.00 15.00 N ATOM 0 H ASN A 52 -1.763 8.085 -13.012 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.366 7.596 -15.758 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.305 8.772 -14.296 1.00 15.00 H new ATOM 0 HB3 ASN A 52 0.443 7.304 -14.895 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -0.627 10.352 -17.473 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -1.209 10.307 -15.805 1.00 15.00 H new ATOM 805 N TRP A 53 -1.181 5.126 -13.956 1.00 15.00 N ATOM 806 CA TRP A 53 -0.948 3.686 -13.944 1.00 15.00 C ATOM 807 C TRP A 53 -2.136 2.929 -14.521 1.00 15.00 C ATOM 808 O TRP A 53 -2.014 2.220 -15.518 1.00 15.00 O ATOM 809 CB TRP A 53 -0.694 3.201 -12.517 1.00 15.00 C ATOM 810 CG TRP A 53 -0.161 1.802 -12.451 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.146 1.427 -12.329 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.924 0.591 -12.503 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.241 0.056 -12.303 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.016 -0.479 -12.409 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.287 0.310 -12.622 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.428 -1.810 -12.428 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.695 -1.011 -12.640 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.769 -2.056 -12.544 1.00 15.00 C ATOM 0 H TRP A 53 -1.083 5.577 -13.046 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.072 3.491 -14.562 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.013 3.875 -12.032 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.624 3.255 -11.952 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.982 2.107 -12.263 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.107 -0.477 -12.219 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.009 1.110 -12.699 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.285 -2.618 -12.354 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.747 -1.240 -12.730 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.120 -3.077 -12.562 1.00 15.00 H new ATOM 829 N PHE A 54 -3.284 3.079 -13.878 1.00 15.00 N ATOM 830 CA PHE A 54 -4.499 2.401 -14.310 1.00 15.00 C ATOM 831 C PHE A 54 -4.986 2.932 -15.646 1.00 15.00 C ATOM 832 O PHE A 54 -5.863 2.344 -16.269 1.00 15.00 O ATOM 833 CB PHE A 54 -5.594 2.537 -13.254 1.00 15.00 C ATOM 834 CG PHE A 54 -5.160 2.026 -11.916 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.248 2.740 -11.169 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.639 0.828 -11.418 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.814 2.284 -9.951 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.209 0.355 -10.194 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.293 1.085 -9.457 1.00 15.00 C ATOM 0 H PHE A 54 -3.401 3.666 -13.052 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.261 1.345 -14.436 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.881 3.585 -13.165 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.479 1.991 -13.579 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.868 3.676 -11.550 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.355 0.258 -11.991 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.101 2.859 -9.380 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.587 -0.582 -9.813 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.954 0.719 -8.499 1.00 15.00 H new ATOM 849 N GLY A 55 -4.415 4.045 -16.082 1.00 15.00 N ATOM 850 CA GLY A 55 -4.812 4.620 -17.354 1.00 15.00 C ATOM 851 C GLY A 55 -4.200 3.889 -18.542 1.00 15.00 C ATOM 852 O GLY A 55 -4.889 3.586 -19.515 1.00 15.00 O ATOM 0 H GLY A 55 -3.689 4.559 -15.583 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -5.899 4.595 -17.437 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.514 5.668 -17.384 1.00 15.00 H new ATOM 856 N ASN A 56 -2.905 3.590 -18.448 1.00 15.00 N ATOM 857 CA ASN A 56 -2.191 2.875 -19.494 1.00 15.00 C ATOM 858 C ASN A 56 -2.087 1.416 -19.121 1.00 15.00 C ATOM 859 O ASN A 56 -2.362 0.530 -19.923 1.00 15.00 O ATOM 860 CB ASN A 56 -0.798 3.475 -19.711 1.00 15.00 C ATOM 861 CG ASN A 56 0.076 3.382 -18.475 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.589 2.314 -18.141 1.00 15.00 O ATOM 863 ND2 ASN A 56 0.252 4.506 -17.791 1.00 15.00 N ATOM 0 H ASN A 56 -2.327 3.838 -17.645 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.743 2.969 -20.429 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.309 2.959 -20.537 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.898 4.520 -20.003 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.832 4.507 -16.952 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -0.193 5.369 -18.105 1.00 15.00 H new ATOM 870 N LYS A 57 -1.703 1.177 -17.874 1.00 15.00 N ATOM 871 CA LYS A 57 -1.578 -0.173 -17.368 1.00 15.00 C ATOM 872 C LYS A 57 -2.941 -0.862 -17.373 1.00 15.00 C ATOM 873 O LYS A 57 -3.033 -2.074 -17.186 1.00 15.00 O ATOM 874 CB LYS A 57 -0.979 -0.164 -15.961 1.00 15.00 C ATOM 875 CG LYS A 57 -0.074 -1.349 -15.687 1.00 15.00 C ATOM 876 CD LYS A 57 -0.854 -2.647 -15.746 1.00 15.00 C ATOM 877 CE LYS A 57 -0.175 -3.747 -14.946 1.00 15.00 C ATOM 878 NZ LYS A 57 0.612 -4.663 -15.816 1.00 15.00 N ATOM 0 H LYS A 57 -1.474 1.905 -17.198 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.905 -0.732 -18.018 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.413 0.757 -15.821 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.787 -0.156 -15.230 1.00 15.00 H new ATOM 0 HG2 LYS A 57 0.734 -1.372 -16.418 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.387 -1.241 -14.705 1.00 15.00 H new ATOM 0 HD2 LYS A 57 -1.861 -2.485 -15.360 1.00 15.00 H new ATOM 0 HD3 LYS A 57 -0.957 -2.963 -16.784 1.00 15.00 H new ATOM 0 HE2 LYS A 57 0.483 -3.300 -14.201 1.00 15.00 H new ATOM 0 HE3 LYS A 57 -0.928 -4.319 -14.404 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 1.059 -5.398 -15.232 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 -0.020 -5.109 -16.511 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.348 -4.122 -16.314 1.00 15.00 H new