USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 300 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 36 GLN : amide:sc= -0.634 X(o=-0.7,f=-0.85) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.0626 X(o=-0.7,f=-0.64) USER MOD Set 2.1: A 26 GLN : amide:sc= -0.313 K(o=-2.5,f=-4.9) USER MOD Set 2.2: A 34 MET CE :methyl 166:sc= -2.16! (180deg=-3.21!) USER MOD Set 3.1: A 29 THR OG1 : rot -69:sc= 0.763 USER MOD Set 3.2: A 37 CYS SG : rot -71:sc= -3.12 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -1.4 F(o=-3.2,f=-1.4) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -2.17! C(o=-3.6!,f=-2.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0993 K(o=-0.099,f=-1.3) USER MOD Single : A 44 HIS : no HD1:sc= -6.27! C(o=-6.3!,f=-7.6!) USER MOD Single : A 45 ASN : amide:sc= -4.26! C(o=-4.3!,f=-7.4!) USER MOD Single : A 47 ASN : amide:sc= -0.0976 K(o=-0.098,f=-0.77) USER MOD Single : A 53 GLN : amide:sc= -3.32! C(o=-3.3!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 5.735 8.630 8.127 1.00 0.00 N ATOM 176 CA THR A 15 6.537 8.350 9.306 1.00 0.00 C ATOM 177 C THR A 15 7.171 6.962 9.202 1.00 0.00 C ATOM 178 O THR A 15 6.673 6.101 8.478 1.00 0.00 O ATOM 179 CB THR A 15 5.643 8.520 10.536 1.00 0.00 C ATOM 180 OG1 THR A 15 4.831 7.349 10.539 1.00 0.00 O ATOM 181 CG2 THR A 15 4.643 9.667 10.380 1.00 0.00 C ATOM 0 HA THR A 15 7.370 9.047 9.393 1.00 0.00 H new ATOM 0 HB THR A 15 6.264 8.698 11.414 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.221 7.376 11.306 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.034 9.744 11.281 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.182 10.602 10.226 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.999 9.474 9.522 1.00 0.00 H new ATOM 189 N GLN A 16 8.259 6.787 9.937 1.00 0.00 N ATOM 190 CA GLN A 16 8.966 5.517 9.937 1.00 0.00 C ATOM 191 C GLN A 16 7.975 4.357 10.041 1.00 0.00 C ATOM 192 O GLN A 16 7.997 3.441 9.220 1.00 0.00 O ATOM 193 CB GLN A 16 9.995 5.463 11.068 1.00 0.00 C ATOM 194 CG GLN A 16 11.353 5.990 10.600 1.00 0.00 C ATOM 195 CD GLN A 16 12.444 5.684 11.629 1.00 0.00 C ATOM 196 OE1 GLN A 16 13.130 4.677 11.564 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.565 6.607 12.579 1.00 0.00 N ATOM 0 H GLN A 16 8.669 7.503 10.537 1.00 0.00 H new ATOM 0 HA GLN A 16 9.505 5.424 8.994 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.643 6.055 11.913 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.101 4.437 11.419 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.613 5.537 9.643 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.293 7.066 10.437 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.958 7.427 12.574 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.265 6.495 13.312 1.00 0.00 H new ATOM 206 N GLU A 17 7.128 4.434 11.057 1.00 0.00 N ATOM 207 CA GLU A 17 6.130 3.401 11.279 1.00 0.00 C ATOM 208 C GLU A 17 5.397 3.082 9.975 1.00 0.00 C ATOM 209 O GLU A 17 5.443 1.951 9.493 1.00 0.00 O ATOM 210 CB GLU A 17 5.145 3.817 12.374 1.00 0.00 C ATOM 211 CG GLU A 17 5.032 2.734 13.449 1.00 0.00 C ATOM 212 CD GLU A 17 3.647 2.749 14.099 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.217 3.855 14.492 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.049 1.655 14.187 1.00 0.00 O ATOM 0 H GLU A 17 7.112 5.195 11.736 1.00 0.00 H new ATOM 0 HA GLU A 17 6.639 2.498 11.617 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.473 4.752 12.828 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.165 4.003 11.935 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.219 1.756 13.006 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.797 2.891 14.210 1.00 0.00 H new ATOM 221 N GLN A 18 4.738 4.099 9.440 1.00 0.00 N ATOM 222 CA GLN A 18 3.996 3.941 8.201 1.00 0.00 C ATOM 223 C GLN A 18 4.866 3.256 7.145 1.00 0.00 C ATOM 224 O GLN A 18 4.500 2.205 6.621 1.00 0.00 O ATOM 225 CB GLN A 18 3.480 5.290 7.694 1.00 0.00 C ATOM 226 CG GLN A 18 2.307 5.782 8.544 1.00 0.00 C ATOM 227 CD GLN A 18 1.624 6.986 7.891 1.00 0.00 C ATOM 228 OE1 GLN A 18 0.335 6.797 7.624 1.00 0.00 O flip ATOM 229 NE2 GLN A 18 2.228 8.017 7.646 1.00 0.00 N flip ATOM 0 H GLN A 18 4.702 5.036 9.842 1.00 0.00 H new ATOM 0 HA GLN A 18 3.130 3.308 8.398 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.285 6.024 7.719 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.166 5.196 6.654 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.585 4.976 8.675 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.663 6.056 9.537 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.218 8.095 7.877 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.743 8.801 7.210 1.00 0.00 H new ATOM 238 N THR A 19 6.001 3.879 6.864 1.00 0.00 N ATOM 239 CA THR A 19 6.926 3.342 5.881 1.00 0.00 C ATOM 240 C THR A 19 7.032 1.822 6.023 1.00 0.00 C ATOM 241 O THR A 19 6.723 1.084 5.089 1.00 0.00 O ATOM 242 CB THR A 19 8.265 4.063 6.047 1.00 0.00 C ATOM 243 OG1 THR A 19 8.008 5.383 5.577 1.00 0.00 O ATOM 244 CG2 THR A 19 9.339 3.531 5.097 1.00 0.00 C ATOM 0 H THR A 19 6.301 4.751 7.300 1.00 0.00 H new ATOM 0 HA THR A 19 6.570 3.518 4.866 1.00 0.00 H new ATOM 0 HB THR A 19 8.608 3.959 7.076 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.824 5.921 5.650 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.269 4.077 5.257 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.503 2.471 5.290 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.012 3.665 4.066 1.00 0.00 H new ATOM 252 N GLU A 20 7.472 1.399 7.199 1.00 0.00 N ATOM 253 CA GLU A 20 7.623 -0.019 7.476 1.00 0.00 C ATOM 254 C GLU A 20 6.385 -0.787 7.007 1.00 0.00 C ATOM 255 O GLU A 20 6.486 -1.682 6.169 1.00 0.00 O ATOM 256 CB GLU A 20 7.889 -0.263 8.963 1.00 0.00 C ATOM 257 CG GLU A 20 9.223 -0.981 9.171 1.00 0.00 C ATOM 258 CD GLU A 20 9.584 -1.048 10.656 1.00 0.00 C ATOM 259 OE1 GLU A 20 10.185 -0.064 11.139 1.00 0.00 O ATOM 260 OE2 GLU A 20 9.250 -2.081 11.276 1.00 0.00 O ATOM 0 H GLU A 20 7.729 2.014 7.971 1.00 0.00 H new ATOM 0 HA GLU A 20 8.486 -0.387 6.921 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.897 0.688 9.495 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.081 -0.859 9.387 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.165 -1.989 8.761 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.009 -0.460 8.625 1.00 0.00 H new ATOM 267 N LYS A 21 5.246 -0.408 7.568 1.00 0.00 N ATOM 268 CA LYS A 21 3.990 -1.050 7.217 1.00 0.00 C ATOM 269 C LYS A 21 3.938 -1.267 5.704 1.00 0.00 C ATOM 270 O LYS A 21 3.579 -2.348 5.240 1.00 0.00 O ATOM 271 CB LYS A 21 2.808 -0.248 7.765 1.00 0.00 C ATOM 272 CG LYS A 21 2.145 -0.977 8.935 1.00 0.00 C ATOM 273 CD LYS A 21 0.662 -0.617 9.036 1.00 0.00 C ATOM 274 CE LYS A 21 -0.106 -1.675 9.832 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.651 -1.091 11.078 1.00 0.00 N ATOM 0 H LYS A 21 5.166 0.335 8.262 1.00 0.00 H new ATOM 0 HA LYS A 21 3.921 -2.033 7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.150 0.734 8.091 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.077 -0.084 6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.253 -2.054 8.805 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.650 -0.715 9.865 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.552 0.355 9.516 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.237 -0.529 8.036 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.918 -2.076 9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.554 -2.508 10.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.169 -1.822 11.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.130 -0.729 11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.297 -0.311 10.842 1.00 0.00 H new ATOM 289 N LEU A 22 4.302 -0.221 4.975 1.00 0.00 N ATOM 290 CA LEU A 22 4.301 -0.284 3.524 1.00 0.00 C ATOM 291 C LEU A 22 5.126 -1.490 3.069 1.00 0.00 C ATOM 292 O LEU A 22 4.609 -2.383 2.400 1.00 0.00 O ATOM 293 CB LEU A 22 4.775 1.044 2.930 1.00 0.00 C ATOM 294 CG LEU A 22 3.770 1.776 2.037 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.438 2.938 1.299 1.00 0.00 C ATOM 296 CD2 LEU A 22 3.082 0.805 1.076 1.00 0.00 C ATOM 0 H LEU A 22 4.599 0.674 5.363 1.00 0.00 H new ATOM 0 HA LEU A 22 3.288 -0.431 3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.053 1.707 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.679 0.858 2.350 1.00 0.00 H new ATOM 0 HG LEU A 22 2.994 2.202 2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.702 3.441 0.672 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.842 3.645 2.024 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.246 2.556 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.373 1.351 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.830 0.329 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.552 0.043 1.647 1.00 0.00 H new ATOM 308 N LEU A 23 6.395 -1.477 3.451 1.00 0.00 N ATOM 309 CA LEU A 23 7.296 -2.558 3.091 1.00 0.00 C ATOM 310 C LEU A 23 6.563 -3.894 3.227 1.00 0.00 C ATOM 311 O LEU A 23 6.595 -4.720 2.317 1.00 0.00 O ATOM 312 CB LEU A 23 8.584 -2.477 3.911 1.00 0.00 C ATOM 313 CG LEU A 23 9.121 -1.070 4.181 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.538 -1.123 4.754 1.00 0.00 C ATOM 315 CD2 LEU A 23 9.043 -0.203 2.923 1.00 0.00 C ATOM 0 H LEU A 23 6.820 -0.735 4.006 1.00 0.00 H new ATOM 0 HA LEU A 23 7.603 -2.467 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.413 -2.969 4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.357 -3.046 3.394 1.00 0.00 H new ATOM 0 HG LEU A 23 8.488 -0.602 4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.895 -0.109 4.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.531 -1.679 5.691 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.200 -1.618 4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.431 0.792 3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.637 -0.658 2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.005 -0.125 2.599 1.00 0.00 H new ATOM 327 N GLN A 24 5.918 -4.064 4.372 1.00 0.00 N ATOM 328 CA GLN A 24 5.178 -5.286 4.640 1.00 0.00 C ATOM 329 C GLN A 24 4.165 -5.548 3.523 1.00 0.00 C ATOM 330 O GLN A 24 4.307 -6.506 2.765 1.00 0.00 O ATOM 331 CB GLN A 24 4.486 -5.220 6.003 1.00 0.00 C ATOM 332 CG GLN A 24 5.145 -6.177 6.999 1.00 0.00 C ATOM 333 CD GLN A 24 4.287 -7.426 7.210 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.555 -8.416 6.363 1.00 0.00 O flip ATOM 335 NE2 GLN A 24 3.438 -7.487 8.084 1.00 0.00 N flip ATOM 0 H GLN A 24 5.892 -3.376 5.125 1.00 0.00 H new ATOM 0 HA GLN A 24 5.883 -6.117 4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.530 -4.201 6.388 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.432 -5.474 5.892 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.130 -6.466 6.633 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.295 -5.669 7.952 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.283 -6.690 8.701 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.883 -8.335 8.198 1.00 0.00 H new ATOM 344 N PHE A 25 3.166 -4.681 3.458 1.00 0.00 N ATOM 345 CA PHE A 25 2.130 -4.807 2.447 1.00 0.00 C ATOM 346 C PHE A 25 2.739 -5.078 1.070 1.00 0.00 C ATOM 347 O PHE A 25 2.424 -6.083 0.435 1.00 0.00 O ATOM 348 CB PHE A 25 1.380 -3.474 2.407 1.00 0.00 C ATOM 349 CG PHE A 25 0.080 -3.516 1.601 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.903 -4.392 1.941 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.092 -2.677 0.544 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.109 -4.431 1.193 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.298 -2.716 -0.204 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.281 -3.592 0.136 1.00 0.00 C ATOM 0 H PHE A 25 3.052 -3.888 4.089 1.00 0.00 H new ATOM 0 HA PHE A 25 1.469 -5.638 2.692 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.153 -3.166 3.428 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.035 -2.713 1.982 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.766 -5.058 2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.689 -1.981 0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.890 -5.127 1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.435 -2.050 -1.043 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.198 -3.622 -0.433 1.00 0.00 H new ATOM 364 N GLN A 26 3.600 -4.163 0.648 1.00 0.00 N ATOM 365 CA GLN A 26 4.255 -4.290 -0.642 1.00 0.00 C ATOM 366 C GLN A 26 4.801 -5.709 -0.823 1.00 0.00 C ATOM 367 O GLN A 26 4.421 -6.409 -1.760 1.00 0.00 O ATOM 368 CB GLN A 26 5.367 -3.251 -0.798 1.00 0.00 C ATOM 369 CG GLN A 26 5.256 -2.525 -2.140 1.00 0.00 C ATOM 370 CD GLN A 26 6.635 -2.107 -2.653 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.630 -2.158 -1.949 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.639 -1.691 -3.916 1.00 0.00 N ATOM 0 H GLN A 26 3.859 -3.330 1.177 1.00 0.00 H new ATOM 0 HA GLN A 26 3.517 -4.103 -1.422 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.311 -2.528 0.016 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.339 -3.739 -0.724 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.774 -3.175 -2.870 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.623 -1.645 -2.030 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.770 -1.673 -4.450 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.511 -1.390 -4.351 1.00 0.00 H new ATOM 381 N ASP A 27 5.683 -6.089 0.090 1.00 0.00 N ATOM 382 CA ASP A 27 6.284 -7.411 0.043 1.00 0.00 C ATOM 383 C ASP A 27 5.180 -8.467 -0.045 1.00 0.00 C ATOM 384 O ASP A 27 5.252 -9.378 -0.868 1.00 0.00 O ATOM 385 CB ASP A 27 7.104 -7.688 1.305 1.00 0.00 C ATOM 386 CG ASP A 27 8.443 -8.389 1.066 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.407 -9.617 0.837 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.471 -7.680 1.117 1.00 0.00 O ATOM 0 H ASP A 27 5.996 -5.505 0.866 1.00 0.00 H new ATOM 0 HA ASP A 27 6.937 -7.453 -0.829 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.292 -6.742 1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.507 -8.300 1.981 1.00 0.00 H new ATOM 393 N LEU A 28 4.185 -8.308 0.815 1.00 0.00 N ATOM 394 CA LEU A 28 3.067 -9.236 0.845 1.00 0.00 C ATOM 395 C LEU A 28 2.343 -9.200 -0.503 1.00 0.00 C ATOM 396 O LEU A 28 2.523 -10.090 -1.333 1.00 0.00 O ATOM 397 CB LEU A 28 2.158 -8.942 2.039 1.00 0.00 C ATOM 398 CG LEU A 28 2.709 -9.328 3.413 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.307 -8.302 4.474 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.281 -10.746 3.796 1.00 0.00 C ATOM 0 H LEU A 28 4.129 -7.551 1.496 1.00 0.00 H new ATOM 0 HA LEU A 28 3.423 -10.256 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.934 -7.875 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.213 -9.465 1.888 1.00 0.00 H new ATOM 0 HG LEU A 28 3.798 -9.323 3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.712 -8.601 5.441 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.702 -7.323 4.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.220 -8.250 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.686 -10.996 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.193 -10.802 3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.659 -11.452 3.057 1.00 0.00 H new ATOM 412 N THR A 29 1.540 -8.161 -0.679 1.00 0.00 N ATOM 413 CA THR A 29 0.788 -7.997 -1.911 1.00 0.00 C ATOM 414 C THR A 29 1.670 -8.315 -3.120 1.00 0.00 C ATOM 415 O THR A 29 1.378 -9.237 -3.881 1.00 0.00 O ATOM 416 CB THR A 29 0.218 -6.577 -1.932 1.00 0.00 C ATOM 417 OG1 THR A 29 1.371 -5.740 -1.896 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.535 -6.229 -0.646 1.00 0.00 C ATOM 0 H THR A 29 1.394 -7.424 0.011 1.00 0.00 H new ATOM 0 HA THR A 29 -0.045 -8.698 -1.962 1.00 0.00 H new ATOM 0 HB THR A 29 -0.451 -6.467 -2.785 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.804 -5.818 -1.021 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.919 -5.211 -0.713 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.366 -6.922 -0.512 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.142 -6.306 0.204 1.00 0.00 H new ATOM 426 N GLY A 30 2.731 -7.535 -3.260 1.00 0.00 N ATOM 427 CA GLY A 30 3.658 -7.722 -4.364 1.00 0.00 C ATOM 428 C GLY A 30 3.476 -6.633 -5.423 1.00 0.00 C ATOM 429 O GLY A 30 4.075 -6.700 -6.496 1.00 0.00 O ATOM 0 H GLY A 30 2.970 -6.772 -2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.682 -7.704 -3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.500 -8.702 -4.814 1.00 0.00 H new ATOM 433 N ILE A 31 2.648 -5.656 -5.085 1.00 0.00 N ATOM 434 CA ILE A 31 2.380 -4.554 -5.993 1.00 0.00 C ATOM 435 C ILE A 31 3.696 -3.854 -6.341 1.00 0.00 C ATOM 436 O ILE A 31 4.473 -3.508 -5.453 1.00 0.00 O ATOM 437 CB ILE A 31 1.323 -3.619 -5.404 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.066 -4.258 -5.458 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.353 -2.253 -6.094 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.963 -3.715 -4.344 1.00 0.00 C ATOM 0 H ILE A 31 2.154 -5.605 -4.194 1.00 0.00 H new ATOM 0 HA ILE A 31 1.959 -4.924 -6.928 1.00 0.00 H new ATOM 0 HB ILE A 31 1.561 -3.454 -4.353 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.524 -4.060 -6.427 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.024 -5.340 -5.363 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.592 -1.607 -5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.335 -1.799 -5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.154 -2.379 -7.158 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.944 -4.186 -4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.514 -3.936 -3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.070 -2.636 -4.457 1.00 0.00 H new ATOM 452 N GLU A 32 3.905 -3.667 -7.636 1.00 0.00 N ATOM 453 CA GLU A 32 5.113 -3.014 -8.112 1.00 0.00 C ATOM 454 C GLU A 32 5.007 -1.499 -7.924 1.00 0.00 C ATOM 455 O GLU A 32 6.014 -0.826 -7.708 1.00 0.00 O ATOM 456 CB GLU A 32 5.386 -3.367 -9.575 1.00 0.00 C ATOM 457 CG GLU A 32 4.250 -2.882 -10.478 1.00 0.00 C ATOM 458 CD GLU A 32 4.722 -2.746 -11.927 1.00 0.00 C ATOM 459 OE1 GLU A 32 5.501 -3.625 -12.356 1.00 0.00 O ATOM 460 OE2 GLU A 32 4.293 -1.766 -12.574 1.00 0.00 O ATOM 0 H GLU A 32 3.259 -3.956 -8.370 1.00 0.00 H new ATOM 0 HA GLU A 32 5.955 -3.375 -7.522 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.326 -2.915 -9.892 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.501 -4.446 -9.677 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.416 -3.582 -10.428 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.881 -1.921 -10.120 1.00 0.00 H new ATOM 467 N SER A 33 3.780 -1.008 -8.013 1.00 0.00 N ATOM 468 CA SER A 33 3.530 0.414 -7.856 1.00 0.00 C ATOM 469 C SER A 33 3.371 0.757 -6.373 1.00 0.00 C ATOM 470 O SER A 33 2.428 0.304 -5.725 1.00 0.00 O ATOM 471 CB SER A 33 2.287 0.845 -8.636 1.00 0.00 C ATOM 472 OG SER A 33 2.605 1.745 -9.694 1.00 0.00 O ATOM 0 H SER A 33 2.948 -1.570 -8.192 1.00 0.00 H new ATOM 0 HA SER A 33 4.385 0.957 -8.259 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.793 -0.036 -9.046 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.579 1.320 -7.956 1.00 0.00 H new ATOM 0 HG SER A 33 1.785 1.995 -10.169 1.00 0.00 H new ATOM 478 N MET A 34 4.308 1.553 -5.879 1.00 0.00 N ATOM 479 CA MET A 34 4.283 1.961 -4.484 1.00 0.00 C ATOM 480 C MET A 34 2.978 2.685 -4.148 1.00 0.00 C ATOM 481 O MET A 34 2.282 2.311 -3.205 1.00 0.00 O ATOM 482 CB MET A 34 5.468 2.887 -4.202 1.00 0.00 C ATOM 483 CG MET A 34 5.839 2.867 -2.718 1.00 0.00 C ATOM 484 SD MET A 34 7.102 1.641 -2.421 1.00 0.00 S ATOM 485 CE MET A 34 6.431 0.849 -0.969 1.00 0.00 C ATOM 0 H MET A 34 5.089 1.926 -6.419 1.00 0.00 H new ATOM 0 HA MET A 34 4.352 1.068 -3.862 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.326 2.578 -4.799 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.219 3.904 -4.505 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.195 3.850 -2.411 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.957 2.645 -2.117 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.954 -0.091 -0.792 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.558 1.503 -0.106 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.370 0.650 -1.120 1.00 0.00 H new ATOM 495 N ASP A 35 2.686 3.708 -4.937 1.00 0.00 N ATOM 496 CA ASP A 35 1.476 4.488 -4.735 1.00 0.00 C ATOM 497 C ASP A 35 0.291 3.541 -4.539 1.00 0.00 C ATOM 498 O ASP A 35 -0.468 3.680 -3.581 1.00 0.00 O ATOM 499 CB ASP A 35 1.181 5.371 -5.948 1.00 0.00 C ATOM 500 CG ASP A 35 -0.226 5.972 -5.984 1.00 0.00 C ATOM 501 OD1 ASP A 35 -0.578 6.652 -4.996 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.917 5.737 -6.998 1.00 0.00 O ATOM 0 H ASP A 35 3.266 4.015 -5.718 1.00 0.00 H new ATOM 0 HA ASP A 35 1.624 5.119 -3.858 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.907 6.183 -5.972 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.331 4.782 -6.853 1.00 0.00 H new ATOM 507 N GLN A 36 0.169 2.599 -5.463 1.00 0.00 N ATOM 508 CA GLN A 36 -0.912 1.629 -5.405 1.00 0.00 C ATOM 509 C GLN A 36 -0.987 1.001 -4.012 1.00 0.00 C ATOM 510 O GLN A 36 -2.071 0.857 -3.449 1.00 0.00 O ATOM 511 CB GLN A 36 -0.744 0.556 -6.482 1.00 0.00 C ATOM 512 CG GLN A 36 -1.486 0.943 -7.762 1.00 0.00 C ATOM 513 CD GLN A 36 -2.977 1.156 -7.489 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.475 2.269 -7.455 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.658 0.030 -7.296 1.00 0.00 N ATOM 0 H GLN A 36 0.801 2.487 -6.256 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.851 2.148 -5.599 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.315 0.417 -6.699 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.122 -0.397 -6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.054 1.855 -8.175 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.358 0.162 -8.511 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.179 -0.869 -7.338 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.659 0.066 -7.106 1.00 0.00 H new ATOM 524 N CYS A 37 0.180 0.644 -3.495 1.00 0.00 N ATOM 525 CA CYS A 37 0.261 0.034 -2.179 1.00 0.00 C ATOM 526 C CYS A 37 -0.348 1.003 -1.163 1.00 0.00 C ATOM 527 O CYS A 37 -1.453 0.778 -0.670 1.00 0.00 O ATOM 528 CB CYS A 37 1.698 -0.343 -1.817 1.00 0.00 C ATOM 529 SG CYS A 37 1.989 -2.115 -2.171 1.00 0.00 S ATOM 0 H CYS A 37 1.077 0.766 -3.964 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.302 -0.900 -2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.398 0.270 -2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.881 -0.140 -0.762 1.00 0.00 H new ATOM 0 HG CYS A 37 1.338 -2.842 -1.312 1.00 0.00 H new ATOM 535 N ARG A 38 0.399 2.060 -0.880 1.00 0.00 N ATOM 536 CA ARG A 38 -0.054 3.064 0.068 1.00 0.00 C ATOM 537 C ARG A 38 -1.544 3.348 -0.130 1.00 0.00 C ATOM 538 O ARG A 38 -2.276 3.545 0.838 1.00 0.00 O ATOM 539 CB ARG A 38 0.733 4.366 -0.091 1.00 0.00 C ATOM 540 CG ARG A 38 0.619 5.233 1.164 1.00 0.00 C ATOM 541 CD ARG A 38 1.197 6.629 0.922 1.00 0.00 C ATOM 542 NE ARG A 38 0.321 7.386 0.001 1.00 0.00 N ATOM 543 CZ ARG A 38 0.437 8.700 -0.237 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.393 9.410 0.378 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.403 9.304 -1.088 1.00 0.00 N ATOM 0 H ARG A 38 1.315 2.243 -1.290 1.00 0.00 H new ATOM 0 HA ARG A 38 0.113 2.672 1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.781 4.140 -0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.359 4.918 -0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.427 5.315 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.147 4.755 1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.291 7.162 1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.199 6.549 0.501 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.418 6.876 -0.483 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.032 8.950 1.027 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.482 10.410 0.197 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.131 8.764 -1.555 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.314 10.304 -1.269 1.00 0.00 H new ATOM 559 N HIS A 39 -1.948 3.361 -1.392 1.00 0.00 N ATOM 560 CA HIS A 39 -3.338 3.618 -1.730 1.00 0.00 C ATOM 561 C HIS A 39 -4.244 2.701 -0.906 1.00 0.00 C ATOM 562 O HIS A 39 -4.938 3.160 0.000 1.00 0.00 O ATOM 563 CB HIS A 39 -3.565 3.479 -3.237 1.00 0.00 C ATOM 564 CG HIS A 39 -4.794 4.197 -3.741 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.174 4.187 -5.072 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.724 4.944 -3.080 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.284 4.901 -5.195 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.622 5.369 -3.959 1.00 0.00 N ATOM 0 H HIS A 39 -1.337 3.198 -2.193 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.594 4.647 -1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.691 3.863 -3.763 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.647 2.421 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.729 5.154 -2.021 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.825 5.081 -6.112 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.432 5.950 -3.746 1.00 0.00 H new ATOM 576 N THR A 40 -4.209 1.423 -1.251 1.00 0.00 N ATOM 577 CA THR A 40 -5.019 0.437 -0.555 1.00 0.00 C ATOM 578 C THR A 40 -4.936 0.651 0.957 1.00 0.00 C ATOM 579 O THR A 40 -5.951 0.611 1.651 1.00 0.00 O ATOM 580 CB THR A 40 -4.559 -0.952 -1.000 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.325 -1.214 -2.172 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.985 -2.050 -0.023 1.00 0.00 C ATOM 0 H THR A 40 -3.632 1.047 -2.004 1.00 0.00 H new ATOM 0 HA THR A 40 -6.074 0.541 -0.808 1.00 0.00 H new ATOM 0 HB THR A 40 -3.474 -0.959 -1.104 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.088 -2.096 -2.528 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.634 -3.016 -0.386 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.553 -1.852 0.958 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.072 -2.066 0.055 1.00 0.00 H new ATOM 590 N LEU A 41 -3.716 0.873 1.425 1.00 0.00 N ATOM 591 CA LEU A 41 -3.486 1.092 2.842 1.00 0.00 C ATOM 592 C LEU A 41 -4.254 2.337 3.292 1.00 0.00 C ATOM 593 O LEU A 41 -5.233 2.234 4.030 1.00 0.00 O ATOM 594 CB LEU A 41 -1.986 1.154 3.139 1.00 0.00 C ATOM 595 CG LEU A 41 -1.279 -0.193 3.302 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.230 -0.048 3.092 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.611 -0.826 4.655 1.00 0.00 C ATOM 0 H LEU A 41 -2.876 0.906 0.847 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.868 0.253 3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.498 1.703 2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.840 1.732 4.052 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.649 -0.869 2.531 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.709 -1.019 3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.423 0.329 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.634 0.650 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.096 -1.782 4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.287 -0.162 5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.687 -0.985 4.728 1.00 0.00 H new ATOM 609 N GLU A 42 -3.780 3.485 2.829 1.00 0.00 N ATOM 610 CA GLU A 42 -4.410 4.748 3.174 1.00 0.00 C ATOM 611 C GLU A 42 -5.932 4.590 3.209 1.00 0.00 C ATOM 612 O GLU A 42 -6.585 5.045 4.147 1.00 0.00 O ATOM 613 CB GLU A 42 -3.996 5.852 2.199 1.00 0.00 C ATOM 614 CG GLU A 42 -2.882 6.717 2.792 1.00 0.00 C ATOM 615 CD GLU A 42 -3.448 7.728 3.792 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.338 7.320 4.570 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.977 8.885 3.757 1.00 0.00 O ATOM 0 H GLU A 42 -2.967 3.567 2.218 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.071 5.041 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.657 5.408 1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.858 6.475 1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.148 6.082 3.287 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.360 7.243 1.993 1.00 0.00 H new ATOM 624 N GLN A 43 -6.452 3.944 2.176 1.00 0.00 N ATOM 625 CA GLN A 43 -7.884 3.721 2.078 1.00 0.00 C ATOM 626 C GLN A 43 -8.415 3.096 3.370 1.00 0.00 C ATOM 627 O GLN A 43 -9.254 3.685 4.049 1.00 0.00 O ATOM 628 CB GLN A 43 -8.221 2.847 0.868 1.00 0.00 C ATOM 629 CG GLN A 43 -8.634 3.705 -0.330 1.00 0.00 C ATOM 630 CD GLN A 43 -10.155 3.725 -0.492 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.906 3.412 0.417 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.566 4.110 -1.697 1.00 0.00 N ATOM 0 H GLN A 43 -5.907 3.568 1.400 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.373 4.685 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.357 2.238 0.603 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.028 2.161 1.124 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.265 4.722 -0.198 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.173 3.315 -1.237 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.884 4.359 -2.413 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.564 4.157 -1.905 1.00 0.00 H new ATOM 641 N HIS A 44 -7.903 1.912 3.670 1.00 0.00 N ATOM 642 CA HIS A 44 -8.314 1.201 4.869 1.00 0.00 C ATOM 643 C HIS A 44 -7.761 1.914 6.104 1.00 0.00 C ATOM 644 O HIS A 44 -8.125 1.583 7.231 1.00 0.00 O ATOM 645 CB HIS A 44 -7.899 -0.270 4.798 1.00 0.00 C ATOM 646 CG HIS A 44 -9.032 -1.214 4.474 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.972 -1.605 5.411 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.367 -1.838 3.308 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.829 -2.429 4.825 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.452 -2.572 3.522 1.00 0.00 N ATOM 0 H HIS A 44 -7.207 1.427 3.104 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.401 1.208 4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.120 -0.381 4.043 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.461 -0.559 5.753 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.839 -1.750 2.370 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.677 -2.904 5.296 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.926 -3.148 2.826 1.00 0.00 H new ATOM 658 N ASN A 45 -6.891 2.881 5.850 1.00 0.00 N ATOM 659 CA ASN A 45 -6.284 3.644 6.927 1.00 0.00 C ATOM 660 C ASN A 45 -5.051 2.899 7.442 1.00 0.00 C ATOM 661 O ASN A 45 -4.972 2.564 8.623 1.00 0.00 O ATOM 662 CB ASN A 45 -7.256 3.814 8.096 1.00 0.00 C ATOM 663 CG ASN A 45 -8.676 4.085 7.594 1.00 0.00 C ATOM 664 OD1 ASN A 45 -8.899 4.452 6.452 1.00 0.00 O ATOM 665 ND2 ASN A 45 -9.620 3.885 8.509 1.00 0.00 N ATOM 0 H ASN A 45 -6.592 3.153 4.914 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.015 4.625 6.536 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.250 2.915 8.712 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.927 4.637 8.730 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.600 4.039 8.273 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.364 3.577 9.447 1.00 0.00 H new ATOM 672 N TRP A 46 -4.119 2.662 6.530 1.00 0.00 N ATOM 673 CA TRP A 46 -2.894 1.963 6.878 1.00 0.00 C ATOM 674 C TRP A 46 -3.267 0.750 7.733 1.00 0.00 C ATOM 675 O TRP A 46 -2.858 0.653 8.889 1.00 0.00 O ATOM 676 CB TRP A 46 -1.904 2.902 7.571 1.00 0.00 C ATOM 677 CG TRP A 46 -1.368 4.015 6.669 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.929 5.202 6.401 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.132 3.998 5.924 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.149 5.948 5.541 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.021 5.192 5.241 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.860 3.005 5.830 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.065 5.506 4.416 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.939 3.334 5.001 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.065 4.532 4.307 1.00 0.00 C ATOM 0 H TRP A 46 -4.188 2.942 5.551 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.383 1.612 5.981 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.391 3.352 8.436 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.065 2.316 7.946 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.873 5.533 6.807 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.361 6.882 5.190 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.794 2.064 6.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.128 6.448 3.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.729 2.606 4.893 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.931 4.711 3.686 1.00 0.00 H new ATOM 696 N ASN A 47 -4.039 -0.143 7.132 1.00 0.00 N ATOM 697 CA ASN A 47 -4.472 -1.344 7.825 1.00 0.00 C ATOM 698 C ASN A 47 -4.188 -2.565 6.946 1.00 0.00 C ATOM 699 O ASN A 47 -5.103 -3.133 6.353 1.00 0.00 O ATOM 700 CB ASN A 47 -5.975 -1.306 8.108 1.00 0.00 C ATOM 701 CG ASN A 47 -6.248 -0.990 9.581 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.553 -1.439 10.477 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.295 -0.195 9.779 1.00 0.00 N ATOM 0 H ASN A 47 -4.376 -0.059 6.173 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.929 -1.403 8.768 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.449 -0.554 7.477 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.422 -2.266 7.849 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.559 0.074 10.727 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.834 0.146 8.983 1.00 0.00 H new ATOM 710 N ILE A 48 -2.916 -2.931 6.891 1.00 0.00 N ATOM 711 CA ILE A 48 -2.500 -4.073 6.095 1.00 0.00 C ATOM 712 C ILE A 48 -3.524 -5.200 6.254 1.00 0.00 C ATOM 713 O ILE A 48 -3.979 -5.773 5.265 1.00 0.00 O ATOM 714 CB ILE A 48 -1.072 -4.486 6.455 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.071 -3.398 6.060 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.720 -5.840 5.837 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.348 -3.776 6.490 1.00 0.00 C ATOM 0 H ILE A 48 -2.160 -2.457 7.385 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.474 -3.811 5.037 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.012 -4.601 7.537 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.100 -3.247 4.981 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.355 -2.452 6.522 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.301 -6.110 6.109 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.407 -6.600 6.209 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.802 -5.777 4.752 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.040 -2.986 6.197 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.379 -3.903 7.572 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.638 -4.709 6.007 1.00 0.00 H new ATOM 729 N GLU A 49 -3.856 -5.483 7.505 1.00 0.00 N ATOM 730 CA GLU A 49 -4.817 -6.530 7.805 1.00 0.00 C ATOM 731 C GLU A 49 -6.042 -6.403 6.897 1.00 0.00 C ATOM 732 O GLU A 49 -6.547 -7.402 6.386 1.00 0.00 O ATOM 733 CB GLU A 49 -5.222 -6.496 9.280 1.00 0.00 C ATOM 734 CG GLU A 49 -4.809 -7.786 9.992 1.00 0.00 C ATOM 735 CD GLU A 49 -5.799 -8.915 9.700 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.889 -8.885 10.311 1.00 0.00 O ATOM 737 OE2 GLU A 49 -5.444 -9.782 8.873 1.00 0.00 O ATOM 0 H GLU A 49 -3.476 -5.005 8.322 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.346 -7.494 7.613 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.755 -5.641 9.769 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.300 -6.361 9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.811 -8.080 9.668 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.757 -7.612 11.067 1.00 0.00 H new ATOM 744 N ALA A 50 -6.484 -5.166 6.723 1.00 0.00 N ATOM 745 CA ALA A 50 -7.640 -4.896 5.886 1.00 0.00 C ATOM 746 C ALA A 50 -7.183 -4.713 4.437 1.00 0.00 C ATOM 747 O ALA A 50 -7.650 -5.415 3.542 1.00 0.00 O ATOM 748 CB ALA A 50 -8.383 -3.670 6.421 1.00 0.00 C ATOM 0 H ALA A 50 -6.062 -4.340 7.147 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.335 -5.735 5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.250 -3.467 5.793 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.711 -3.861 7.443 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.717 -2.807 6.409 1.00 0.00 H new ATOM 754 N ALA A 51 -6.275 -3.766 4.251 1.00 0.00 N ATOM 755 CA ALA A 51 -5.750 -3.482 2.926 1.00 0.00 C ATOM 756 C ALA A 51 -5.459 -4.800 2.205 1.00 0.00 C ATOM 757 O ALA A 51 -5.758 -4.942 1.020 1.00 0.00 O ATOM 758 CB ALA A 51 -4.508 -2.597 3.048 1.00 0.00 C ATOM 0 H ALA A 51 -5.889 -3.186 4.996 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.482 -2.936 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.114 -2.384 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.774 -1.662 3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.749 -3.114 3.636 1.00 0.00 H new ATOM 764 N VAL A 52 -4.879 -5.730 2.950 1.00 0.00 N ATOM 765 CA VAL A 52 -4.544 -7.031 2.396 1.00 0.00 C ATOM 766 C VAL A 52 -5.822 -7.717 1.909 1.00 0.00 C ATOM 767 O VAL A 52 -5.850 -8.284 0.818 1.00 0.00 O ATOM 768 CB VAL A 52 -3.777 -7.858 3.430 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.772 -9.340 3.051 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.352 -7.331 3.605 1.00 0.00 C ATOM 0 H VAL A 52 -4.633 -5.608 3.932 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.885 -6.922 1.534 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.290 -7.759 4.387 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.221 -9.906 3.802 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.797 -9.706 3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.294 -9.465 2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.829 -7.936 4.345 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.824 -7.386 2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.386 -6.295 3.942 1.00 0.00 H new ATOM 780 N GLN A 53 -6.849 -7.644 2.743 1.00 0.00 N ATOM 781 CA GLN A 53 -8.127 -8.251 2.411 1.00 0.00 C ATOM 782 C GLN A 53 -8.772 -7.520 1.232 1.00 0.00 C ATOM 783 O GLN A 53 -8.887 -8.077 0.141 1.00 0.00 O ATOM 784 CB GLN A 53 -9.059 -8.264 3.624 1.00 0.00 C ATOM 785 CG GLN A 53 -8.864 -9.535 4.453 1.00 0.00 C ATOM 786 CD GLN A 53 -8.339 -9.202 5.851 1.00 0.00 C ATOM 787 OE1 GLN A 53 -8.809 -8.296 6.519 1.00 0.00 O ATOM 788 NE2 GLN A 53 -7.342 -9.984 6.255 1.00 0.00 N ATOM 0 H GLN A 53 -6.822 -7.174 3.648 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.950 -9.286 2.118 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.867 -7.388 4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.095 -8.198 3.292 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.810 -10.070 4.534 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.164 -10.200 3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -6.996 -10.725 5.645 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -6.924 -9.843 7.174 1.00 0.00 H new