USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 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 39 HIS :FLIP no HD1:sc= -0.355 F(o=-1.6,f=-0.35) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.393 USER MOD Single : A 16 GLN : amide:sc= -0.542 K(o=-0.54,f=-4.3!) USER MOD Single : A 18 GLN : amide:sc= -1.34 K(o=-1.3,f=-2.7!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc=-0.00592 (180deg=-0.00592) USER MOD Single : A 24 GLN : amide:sc= -0.242 K(o=-0.24,f=-1.4) USER MOD Single : A 26 GLN : amide:sc= 0.0161 X(o=0.016,f=0) USER MOD Single : A 29 THR OG1 : rot -94:sc= 0.812 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -106:sc= -0.377 (180deg=-2.82!) USER MOD Single : A 36 GLN : amide:sc=-0.00127 X(o=-0.0013,f=-0.24) USER MOD Single : A 37 CYS SG : rot -75:sc= -1.12 USER MOD Single : A 43 GLN : amide:sc= -0.287 K(o=-0.29,f=-3.1!) USER MOD Single : A 44 HIS : no HD1:sc= -5.47! C(o=-5.5!,f=-6.4!) USER MOD Single : A 45 ASN : amide:sc= -0.144 K(o=-0.14,f=-2.2!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 GLN : amide:sc=-0.00624 X(o=-0.0062,f=0) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.137 8.551 8.566 1.00 0.00 N ATOM 176 CA THR A 15 7.229 8.367 9.506 1.00 0.00 C ATOM 177 C THR A 15 7.913 7.019 9.271 1.00 0.00 C ATOM 178 O THR A 15 7.420 6.193 8.504 1.00 0.00 O ATOM 179 CB THR A 15 6.667 8.524 10.920 1.00 0.00 C ATOM 180 OG1 THR A 15 7.431 7.610 11.701 1.00 0.00 O ATOM 181 CG2 THR A 15 5.232 8.007 11.041 1.00 0.00 C ATOM 0 HA THR A 15 8.005 9.119 9.363 1.00 0.00 H new ATOM 0 HB THR A 15 6.700 9.575 11.208 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.133 7.648 12.634 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.882 8.142 12.064 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.587 8.562 10.360 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.204 6.948 10.785 1.00 0.00 H new ATOM 189 N GLN A 16 9.040 6.838 9.944 1.00 0.00 N ATOM 190 CA GLN A 16 9.797 5.604 9.818 1.00 0.00 C ATOM 191 C GLN A 16 8.906 4.400 10.129 1.00 0.00 C ATOM 192 O GLN A 16 9.227 3.273 9.754 1.00 0.00 O ATOM 193 CB GLN A 16 11.030 5.623 10.724 1.00 0.00 C ATOM 194 CG GLN A 16 12.063 4.591 10.265 1.00 0.00 C ATOM 195 CD GLN A 16 11.970 3.313 11.102 1.00 0.00 C ATOM 196 OE1 GLN A 16 10.967 3.025 11.733 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.070 2.566 11.071 1.00 0.00 N ATOM 0 H GLN A 16 9.447 7.525 10.578 1.00 0.00 H new ATOM 0 HA GLN A 16 10.144 5.517 8.788 1.00 0.00 H new ATOM 0 HB2 GLN A 16 11.476 6.618 10.717 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.734 5.414 11.752 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.903 4.354 9.213 1.00 0.00 H new ATOM 0 HG3 GLN A 16 13.065 5.012 10.348 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.875 2.866 10.521 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.108 1.693 11.597 1.00 0.00 H new ATOM 206 N GLU A 17 7.805 4.679 10.810 1.00 0.00 N ATOM 207 CA GLU A 17 6.865 3.633 11.175 1.00 0.00 C ATOM 208 C GLU A 17 5.974 3.280 9.983 1.00 0.00 C ATOM 209 O GLU A 17 5.989 2.146 9.507 1.00 0.00 O ATOM 210 CB GLU A 17 6.024 4.049 12.384 1.00 0.00 C ATOM 211 CG GLU A 17 6.634 3.520 13.684 1.00 0.00 C ATOM 212 CD GLU A 17 5.573 3.407 14.781 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.512 2.816 14.485 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.847 3.913 15.890 1.00 0.00 O ATOM 0 H GLU A 17 7.542 5.615 11.119 1.00 0.00 H new ATOM 0 HA GLU A 17 7.431 2.745 11.456 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.954 5.136 12.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.008 3.669 12.273 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.085 2.544 13.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.432 4.185 14.012 1.00 0.00 H new ATOM 221 N GLN A 18 5.219 4.273 9.535 1.00 0.00 N ATOM 222 CA GLN A 18 4.323 4.081 8.407 1.00 0.00 C ATOM 223 C GLN A 18 5.039 3.330 7.282 1.00 0.00 C ATOM 224 O GLN A 18 4.561 2.295 6.820 1.00 0.00 O ATOM 225 CB GLN A 18 3.774 5.419 7.909 1.00 0.00 C ATOM 226 CG GLN A 18 2.764 6.000 8.901 1.00 0.00 C ATOM 227 CD GLN A 18 1.515 5.121 8.990 1.00 0.00 C ATOM 228 OE1 GLN A 18 1.520 4.048 9.571 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.449 5.633 8.382 1.00 0.00 N ATOM 0 H GLN A 18 5.209 5.212 9.933 1.00 0.00 H new ATOM 0 HA GLN A 18 3.477 3.479 8.739 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.594 6.122 7.766 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.298 5.282 6.938 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.224 6.085 9.886 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.483 7.007 8.592 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.514 6.537 7.914 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.434 5.122 8.384 1.00 0.00 H new ATOM 238 N THR A 19 6.173 3.880 6.874 1.00 0.00 N ATOM 239 CA THR A 19 6.959 3.275 5.812 1.00 0.00 C ATOM 240 C THR A 19 7.060 1.763 6.019 1.00 0.00 C ATOM 241 O THR A 19 6.714 0.986 5.130 1.00 0.00 O ATOM 242 CB THR A 19 8.319 3.975 5.773 1.00 0.00 C ATOM 243 OG1 THR A 19 8.029 5.269 5.252 1.00 0.00 O ATOM 244 CG2 THR A 19 9.265 3.360 4.739 1.00 0.00 C ATOM 0 H THR A 19 6.567 4.738 7.260 1.00 0.00 H new ATOM 0 HA THR A 19 6.481 3.408 4.841 1.00 0.00 H new ATOM 0 HB THR A 19 8.780 3.928 6.760 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.856 5.791 5.195 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.215 3.894 4.752 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.435 2.311 4.980 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.820 3.437 3.747 1.00 0.00 H new ATOM 252 N GLU A 20 7.536 1.389 7.198 1.00 0.00 N ATOM 253 CA GLU A 20 7.687 -0.017 7.533 1.00 0.00 C ATOM 254 C GLU A 20 6.444 -0.800 7.108 1.00 0.00 C ATOM 255 O GLU A 20 6.533 -1.723 6.299 1.00 0.00 O ATOM 256 CB GLU A 20 7.965 -0.198 9.027 1.00 0.00 C ATOM 257 CG GLU A 20 9.288 -0.932 9.253 1.00 0.00 C ATOM 258 CD GLU A 20 9.313 -1.605 10.627 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.300 -0.854 11.627 1.00 0.00 O ATOM 260 OE2 GLU A 20 9.345 -2.854 10.647 1.00 0.00 O ATOM 0 H GLU A 20 7.822 2.036 7.933 1.00 0.00 H new ATOM 0 HA GLU A 20 8.545 -0.410 6.987 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.997 0.776 9.515 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.151 -0.758 9.487 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.430 -1.681 8.474 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.117 -0.228 9.173 1.00 0.00 H new ATOM 267 N LYS A 21 5.312 -0.404 7.671 1.00 0.00 N ATOM 268 CA LYS A 21 4.052 -1.057 7.360 1.00 0.00 C ATOM 269 C LYS A 21 3.956 -1.278 5.850 1.00 0.00 C ATOM 270 O LYS A 21 3.567 -2.354 5.399 1.00 0.00 O ATOM 271 CB LYS A 21 2.880 -0.264 7.942 1.00 0.00 C ATOM 272 CG LYS A 21 2.212 -1.032 9.085 1.00 0.00 C ATOM 273 CD LYS A 21 0.754 -0.601 9.256 1.00 0.00 C ATOM 274 CE LYS A 21 0.029 -1.504 10.256 1.00 0.00 C ATOM 275 NZ LYS A 21 -1.087 -2.218 9.595 1.00 0.00 N ATOM 0 H LYS A 21 5.241 0.362 8.341 1.00 0.00 H new ATOM 0 HA LYS A 21 4.006 -2.040 7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.234 0.701 8.305 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.149 -0.061 7.159 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.257 -2.102 8.884 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.758 -0.858 10.012 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.715 0.433 9.599 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.245 -0.637 8.293 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.729 -2.224 10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.353 -0.907 11.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.568 -2.826 10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.763 -1.527 9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.714 -2.803 8.820 1.00 0.00 H new ATOM 289 N LEU A 22 4.317 -0.241 5.108 1.00 0.00 N ATOM 290 CA LEU A 22 4.276 -0.308 3.657 1.00 0.00 C ATOM 291 C LEU A 22 5.107 -1.501 3.183 1.00 0.00 C ATOM 292 O LEU A 22 4.591 -2.396 2.516 1.00 0.00 O ATOM 293 CB LEU A 22 4.711 1.026 3.047 1.00 0.00 C ATOM 294 CG LEU A 22 3.688 1.714 2.141 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.275 2.981 1.514 1.00 0.00 C ATOM 296 CD2 LEU A 22 3.154 0.746 1.083 1.00 0.00 C ATOM 0 H LEU A 22 4.639 0.650 5.485 1.00 0.00 H new ATOM 0 HA LEU A 22 3.255 -0.472 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.965 1.708 3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.622 0.860 2.472 1.00 0.00 H new ATOM 0 HG LEU A 22 2.841 2.021 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.527 3.451 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.567 3.675 2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.150 2.720 0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.429 1.260 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.980 0.387 0.468 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.673 -0.100 1.574 1.00 0.00 H new ATOM 308 N LEU A 23 6.382 -1.476 3.545 1.00 0.00 N ATOM 309 CA LEU A 23 7.289 -2.545 3.165 1.00 0.00 C ATOM 310 C LEU A 23 6.570 -3.889 3.294 1.00 0.00 C ATOM 311 O LEU A 23 6.588 -4.698 2.367 1.00 0.00 O ATOM 312 CB LEU A 23 8.585 -2.460 3.974 1.00 0.00 C ATOM 313 CG LEU A 23 9.121 -1.052 4.237 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.547 -1.102 4.790 1.00 0.00 C ATOM 315 CD2 LEU A 23 9.024 -0.184 2.980 1.00 0.00 C ATOM 0 H LEU A 23 6.808 -0.732 4.098 1.00 0.00 H new ATOM 0 HA LEU A 23 7.584 -2.441 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.423 -2.951 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.354 -3.028 3.451 1.00 0.00 H new ATOM 0 HG LEU A 23 8.496 -0.586 4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.904 -0.088 4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.555 -1.659 5.727 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.200 -1.595 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.412 0.812 3.195 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.609 -0.636 2.179 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.982 -0.108 2.670 1.00 0.00 H new ATOM 327 N GLN A 24 5.954 -4.086 4.450 1.00 0.00 N ATOM 328 CA GLN A 24 5.231 -5.318 4.713 1.00 0.00 C ATOM 329 C GLN A 24 4.243 -5.604 3.580 1.00 0.00 C ATOM 330 O GLN A 24 4.411 -6.567 2.833 1.00 0.00 O ATOM 331 CB GLN A 24 4.514 -5.256 6.063 1.00 0.00 C ATOM 332 CG GLN A 24 5.300 -6.012 7.136 1.00 0.00 C ATOM 333 CD GLN A 24 4.531 -7.246 7.612 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.312 -7.269 7.660 1.00 0.00 O ATOM 335 NE2 GLN A 24 5.308 -8.267 7.961 1.00 0.00 N ATOM 0 H GLN A 24 5.941 -3.412 5.216 1.00 0.00 H new ATOM 0 HA GLN A 24 5.950 -6.136 4.759 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.388 -4.216 6.364 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.516 -5.684 5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.268 -6.314 6.737 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.495 -5.352 7.981 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.322 -8.181 7.897 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.890 -9.136 8.293 1.00 0.00 H new ATOM 344 N PHE A 25 3.233 -4.751 3.488 1.00 0.00 N ATOM 345 CA PHE A 25 2.218 -4.900 2.459 1.00 0.00 C ATOM 346 C PHE A 25 2.857 -5.133 1.088 1.00 0.00 C ATOM 347 O PHE A 25 2.512 -6.087 0.392 1.00 0.00 O ATOM 348 CB PHE A 25 1.423 -3.594 2.422 1.00 0.00 C ATOM 349 CG PHE A 25 0.177 -3.649 1.536 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.813 -4.540 1.808 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.059 -2.805 0.475 1.00 0.00 C ATOM 352 CE1 PHE A 25 -1.969 -4.591 0.986 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.097 -2.856 -0.347 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.087 -3.748 -0.075 1.00 0.00 C ATOM 0 H PHE A 25 3.096 -3.954 4.110 1.00 0.00 H new ATOM 0 HA PHE A 25 1.583 -5.757 2.685 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.123 -3.334 3.437 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.074 -2.795 2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.720 -5.210 2.650 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.845 -2.096 0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.755 -5.299 1.203 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.191 -2.186 -1.189 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.966 -3.787 -0.701 1.00 0.00 H new ATOM 364 N GLN A 26 3.777 -4.245 0.741 1.00 0.00 N ATOM 365 CA GLN A 26 4.467 -4.341 -0.534 1.00 0.00 C ATOM 366 C GLN A 26 5.097 -5.726 -0.693 1.00 0.00 C ATOM 367 O GLN A 26 5.049 -6.314 -1.772 1.00 0.00 O ATOM 368 CB GLN A 26 5.521 -3.240 -0.672 1.00 0.00 C ATOM 369 CG GLN A 26 6.601 -3.638 -1.680 1.00 0.00 C ATOM 370 CD GLN A 26 7.370 -2.411 -2.172 1.00 0.00 C ATOM 371 OE1 GLN A 26 8.247 -1.887 -1.504 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.995 -1.982 -3.374 1.00 0.00 N ATOM 0 H GLN A 26 4.061 -3.455 1.321 1.00 0.00 H new ATOM 0 HA GLN A 26 3.737 -4.201 -1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.044 -2.313 -0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.978 -3.045 0.298 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.292 -4.344 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.143 -4.148 -2.527 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.254 -2.467 -3.880 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.449 -1.168 -3.790 1.00 0.00 H new ATOM 381 N ASP A 27 5.674 -6.208 0.399 1.00 0.00 N ATOM 382 CA ASP A 27 6.313 -7.513 0.394 1.00 0.00 C ATOM 383 C ASP A 27 5.240 -8.601 0.327 1.00 0.00 C ATOM 384 O ASP A 27 5.434 -9.630 -0.317 1.00 0.00 O ATOM 385 CB ASP A 27 7.129 -7.731 1.670 1.00 0.00 C ATOM 386 CG ASP A 27 8.478 -8.423 1.464 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.473 -9.672 1.416 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.483 -7.687 1.360 1.00 0.00 O ATOM 0 H ASP A 27 5.712 -5.718 1.293 1.00 0.00 H new ATOM 0 HA ASP A 27 6.975 -7.561 -0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.302 -6.764 2.142 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.536 -8.324 2.366 1.00 0.00 H new ATOM 393 N LEU A 28 4.131 -8.336 1.003 1.00 0.00 N ATOM 394 CA LEU A 28 3.027 -9.280 1.028 1.00 0.00 C ATOM 395 C LEU A 28 2.374 -9.332 -0.355 1.00 0.00 C ATOM 396 O LEU A 28 2.392 -10.370 -1.015 1.00 0.00 O ATOM 397 CB LEU A 28 2.052 -8.935 2.156 1.00 0.00 C ATOM 398 CG LEU A 28 2.551 -9.199 3.578 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.112 -8.083 4.529 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.105 -10.578 4.068 1.00 0.00 C ATOM 0 H LEU A 28 3.974 -7.481 1.537 1.00 0.00 H new ATOM 0 HA LEU A 28 3.390 -10.284 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.791 -7.880 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.134 -9.503 2.003 1.00 0.00 H new ATOM 0 HG LEU A 28 3.641 -9.199 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.480 -8.295 5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.520 -7.132 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.024 -8.026 4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.473 -10.741 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.016 -10.631 4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.508 -11.346 3.408 1.00 0.00 H new ATOM 412 N THR A 29 1.812 -8.200 -0.752 1.00 0.00 N ATOM 413 CA THR A 29 1.154 -8.103 -2.044 1.00 0.00 C ATOM 414 C THR A 29 2.161 -8.331 -3.173 1.00 0.00 C ATOM 415 O THR A 29 2.140 -9.373 -3.827 1.00 0.00 O ATOM 416 CB THR A 29 0.456 -6.744 -2.118 1.00 0.00 C ATOM 417 OG1 THR A 29 1.470 -5.812 -1.754 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.613 -6.575 -1.036 1.00 0.00 C ATOM 0 H THR A 29 1.799 -7.341 -0.201 1.00 0.00 H new ATOM 0 HA THR A 29 0.398 -8.880 -2.163 1.00 0.00 H new ATOM 0 HB THR A 29 -0.000 -6.624 -3.100 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.415 -5.627 -0.793 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.077 -5.594 -1.133 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.372 -7.349 -1.151 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.152 -6.662 -0.052 1.00 0.00 H new ATOM 426 N GLY A 30 3.019 -7.340 -3.367 1.00 0.00 N ATOM 427 CA GLY A 30 4.032 -7.420 -4.405 1.00 0.00 C ATOM 428 C GLY A 30 3.791 -6.366 -5.488 1.00 0.00 C ATOM 429 O GLY A 30 4.343 -6.459 -6.583 1.00 0.00 O ATOM 0 H GLY A 30 3.033 -6.477 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.020 -7.277 -3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.023 -8.414 -4.852 1.00 0.00 H new ATOM 433 N ILE A 31 2.965 -5.389 -5.144 1.00 0.00 N ATOM 434 CA ILE A 31 2.644 -4.319 -6.073 1.00 0.00 C ATOM 435 C ILE A 31 3.883 -3.447 -6.288 1.00 0.00 C ATOM 436 O ILE A 31 4.489 -2.975 -5.326 1.00 0.00 O ATOM 437 CB ILE A 31 1.419 -3.539 -5.590 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.228 -4.473 -5.369 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.082 -2.397 -6.551 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.716 -3.914 -4.302 1.00 0.00 C ATOM 0 H ILE A 31 2.508 -5.316 -4.235 1.00 0.00 H new ATOM 0 HA ILE A 31 2.369 -4.728 -7.045 1.00 0.00 H new ATOM 0 HB ILE A 31 1.658 -3.088 -4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.314 -4.606 -6.306 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.584 -5.457 -5.065 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.208 -1.859 -6.184 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.929 -1.713 -6.615 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.869 -2.804 -7.539 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.554 -4.597 -4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.178 -3.806 -3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.090 -2.941 -4.620 1.00 0.00 H new ATOM 452 N GLU A 32 4.223 -3.258 -7.554 1.00 0.00 N ATOM 453 CA GLU A 32 5.378 -2.451 -7.907 1.00 0.00 C ATOM 454 C GLU A 32 5.108 -0.976 -7.603 1.00 0.00 C ATOM 455 O GLU A 32 5.899 -0.323 -6.924 1.00 0.00 O ATOM 456 CB GLU A 32 5.757 -2.647 -9.376 1.00 0.00 C ATOM 457 CG GLU A 32 7.263 -2.865 -9.530 1.00 0.00 C ATOM 458 CD GLU A 32 7.876 -1.820 -10.464 1.00 0.00 C ATOM 459 OE1 GLU A 32 7.597 -1.912 -11.680 1.00 0.00 O ATOM 460 OE2 GLU A 32 8.609 -0.953 -9.942 1.00 0.00 O ATOM 0 H GLU A 32 3.718 -3.650 -8.349 1.00 0.00 H new ATOM 0 HA GLU A 32 6.223 -2.778 -7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.219 -3.503 -9.783 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.451 -1.775 -9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.744 -2.811 -8.553 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.451 -3.864 -9.923 1.00 0.00 H new ATOM 467 N SER A 33 3.988 -0.493 -8.121 1.00 0.00 N ATOM 468 CA SER A 33 3.604 0.893 -7.913 1.00 0.00 C ATOM 469 C SER A 33 3.357 1.150 -6.425 1.00 0.00 C ATOM 470 O SER A 33 2.412 0.615 -5.847 1.00 0.00 O ATOM 471 CB SER A 33 2.357 1.246 -8.726 1.00 0.00 C ATOM 472 OG SER A 33 2.686 1.883 -9.958 1.00 0.00 O ATOM 0 H SER A 33 3.334 -1.037 -8.684 1.00 0.00 H new ATOM 0 HA SER A 33 4.420 1.529 -8.255 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.787 0.339 -8.928 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.715 1.902 -8.139 1.00 0.00 H new ATOM 0 HG SER A 33 1.864 2.091 -10.449 1.00 0.00 H new ATOM 478 N MET A 34 4.224 1.969 -5.847 1.00 0.00 N ATOM 479 CA MET A 34 4.112 2.304 -4.438 1.00 0.00 C ATOM 480 C MET A 34 2.757 2.946 -4.133 1.00 0.00 C ATOM 481 O MET A 34 2.072 2.542 -3.194 1.00 0.00 O ATOM 482 CB MET A 34 5.234 3.271 -4.052 1.00 0.00 C ATOM 483 CG MET A 34 5.469 3.262 -2.540 1.00 0.00 C ATOM 484 SD MET A 34 7.150 2.775 -2.187 1.00 0.00 S ATOM 485 CE MET A 34 6.856 1.531 -0.941 1.00 0.00 C ATOM 0 H MET A 34 5.007 2.410 -6.329 1.00 0.00 H new ATOM 0 HA MET A 34 4.196 1.385 -3.858 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.153 2.992 -4.568 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.978 4.279 -4.378 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.274 4.252 -2.127 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.774 2.574 -2.060 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.128 1.925 0.038 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.801 1.257 -0.942 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.460 0.650 -1.157 1.00 0.00 H new ATOM 495 N ASP A 35 2.411 3.935 -4.943 1.00 0.00 N ATOM 496 CA ASP A 35 1.150 4.637 -4.771 1.00 0.00 C ATOM 497 C ASP A 35 0.015 3.617 -4.662 1.00 0.00 C ATOM 498 O ASP A 35 -0.881 3.766 -3.832 1.00 0.00 O ATOM 499 CB ASP A 35 0.857 5.544 -5.968 1.00 0.00 C ATOM 500 CG ASP A 35 0.108 6.835 -5.633 1.00 0.00 C ATOM 501 OD1 ASP A 35 -0.129 7.056 -4.425 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.212 7.571 -6.591 1.00 0.00 O ATOM 0 H ASP A 35 2.982 4.267 -5.720 1.00 0.00 H new ATOM 0 HA ASP A 35 1.222 5.243 -3.868 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.801 5.803 -6.448 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.273 4.982 -6.697 1.00 0.00 H new ATOM 507 N GLN A 36 0.089 2.603 -5.512 1.00 0.00 N ATOM 508 CA GLN A 36 -0.922 1.559 -5.521 1.00 0.00 C ATOM 509 C GLN A 36 -0.984 0.869 -4.157 1.00 0.00 C ATOM 510 O GLN A 36 -2.045 0.405 -3.740 1.00 0.00 O ATOM 511 CB GLN A 36 -0.654 0.547 -6.637 1.00 0.00 C ATOM 512 CG GLN A 36 -1.506 0.851 -7.870 1.00 0.00 C ATOM 513 CD GLN A 36 -1.152 -0.086 -9.026 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.538 0.300 -10.007 1.00 0.00 O ATOM 515 NE2 GLN A 36 -1.571 -1.337 -8.857 1.00 0.00 N ATOM 0 H GLN A 36 0.833 2.482 -6.199 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.891 2.019 -5.718 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.402 0.569 -6.906 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.871 -0.460 -6.280 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.562 0.745 -7.622 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.353 1.886 -8.176 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.080 -1.594 -8.012 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.383 -2.039 -9.573 1.00 0.00 H new ATOM 524 N CYS A 37 0.165 0.822 -3.500 1.00 0.00 N ATOM 525 CA CYS A 37 0.254 0.196 -2.192 1.00 0.00 C ATOM 526 C CYS A 37 -0.367 1.143 -1.163 1.00 0.00 C ATOM 527 O CYS A 37 -1.472 0.900 -0.679 1.00 0.00 O ATOM 528 CB CYS A 37 1.697 -0.166 -1.835 1.00 0.00 C ATOM 529 SG CYS A 37 2.064 -1.877 -2.372 1.00 0.00 S ATOM 0 H CYS A 37 1.043 1.207 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.297 -0.745 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.385 0.530 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.849 -0.073 -0.760 1.00 0.00 H new ATOM 0 HG CYS A 37 1.492 -2.718 -1.562 1.00 0.00 H new ATOM 535 N ARG A 38 0.369 2.202 -0.859 1.00 0.00 N ATOM 536 CA ARG A 38 -0.096 3.186 0.103 1.00 0.00 C ATOM 537 C ARG A 38 -1.593 3.444 -0.083 1.00 0.00 C ATOM 538 O ARG A 38 -2.295 3.762 0.875 1.00 0.00 O ATOM 539 CB ARG A 38 0.664 4.505 -0.047 1.00 0.00 C ATOM 540 CG ARG A 38 0.483 5.385 1.191 1.00 0.00 C ATOM 541 CD ARG A 38 1.034 6.792 0.949 1.00 0.00 C ATOM 542 NE ARG A 38 0.092 7.566 0.110 1.00 0.00 N ATOM 543 CZ ARG A 38 0.208 8.879 -0.134 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.225 9.572 0.397 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.694 9.499 -0.907 1.00 0.00 N ATOM 0 H ARG A 38 1.285 2.400 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 38 0.086 2.786 1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.724 4.303 -0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.308 5.036 -0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.575 5.444 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.993 4.932 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.188 7.300 1.901 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.006 6.732 0.459 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.694 7.069 -0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.911 9.100 0.987 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.313 10.571 0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.469 8.972 -1.310 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.606 10.498 -1.093 1.00 0.00 H new ATOM 559 N HIS A 39 -2.037 3.296 -1.323 1.00 0.00 N ATOM 560 CA HIS A 39 -3.437 3.509 -1.647 1.00 0.00 C ATOM 561 C HIS A 39 -4.301 2.512 -0.872 1.00 0.00 C ATOM 562 O HIS A 39 -5.029 2.895 0.042 1.00 0.00 O ATOM 563 CB HIS A 39 -3.662 3.439 -3.158 1.00 0.00 C ATOM 564 CG HIS A 39 -5.108 3.259 -3.556 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.921 2.166 -3.488 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -5.869 4.280 -4.096 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.115 2.502 -3.960 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.085 3.812 -4.338 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.451 3.031 -2.115 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.736 4.511 -1.340 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.281 4.353 -3.614 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.078 2.613 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.530 5.287 -4.288 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.970 1.846 -4.033 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.862 4.339 -4.737 1.00 0.00 H new ATOM 576 N THR A 40 -4.190 1.252 -1.265 1.00 0.00 N ATOM 577 CA THR A 40 -4.952 0.196 -0.619 1.00 0.00 C ATOM 578 C THR A 40 -4.868 0.333 0.902 1.00 0.00 C ATOM 579 O THR A 40 -5.810 -0.013 1.613 1.00 0.00 O ATOM 580 CB THR A 40 -4.434 -1.146 -1.138 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.207 -1.387 -2.311 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.791 -2.310 -0.211 1.00 0.00 C ATOM 0 H THR A 40 -3.584 0.938 -2.023 1.00 0.00 H new ATOM 0 HA THR A 40 -6.012 0.267 -0.862 1.00 0.00 H new ATOM 0 HB THR A 40 -3.352 -1.095 -1.257 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.935 -2.238 -2.713 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.400 -3.239 -0.626 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.353 -2.139 0.773 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.875 -2.382 -0.118 1.00 0.00 H new ATOM 590 N LEU A 41 -3.730 0.837 1.357 1.00 0.00 N ATOM 591 CA LEU A 41 -3.510 1.024 2.781 1.00 0.00 C ATOM 592 C LEU A 41 -4.282 2.257 3.255 1.00 0.00 C ATOM 593 O LEU A 41 -5.273 2.135 3.974 1.00 0.00 O ATOM 594 CB LEU A 41 -2.013 1.080 3.090 1.00 0.00 C ATOM 595 CG LEU A 41 -1.301 -0.269 3.206 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.215 -0.101 3.084 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.696 -0.989 4.496 1.00 0.00 C ATOM 0 H LEU A 41 -2.950 1.122 0.764 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.895 0.171 3.340 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.523 1.661 2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.875 1.623 4.025 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.623 -0.897 2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.697 -1.075 3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.456 0.339 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.574 0.553 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.176 -1.945 4.553 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.422 -0.375 5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.772 -1.161 4.502 1.00 0.00 H new ATOM 609 N GLU A 42 -3.800 3.416 2.832 1.00 0.00 N ATOM 610 CA GLU A 42 -4.433 4.670 3.204 1.00 0.00 C ATOM 611 C GLU A 42 -5.955 4.519 3.197 1.00 0.00 C ATOM 612 O GLU A 42 -6.633 4.995 4.107 1.00 0.00 O ATOM 613 CB GLU A 42 -3.990 5.804 2.276 1.00 0.00 C ATOM 614 CG GLU A 42 -2.823 6.585 2.883 1.00 0.00 C ATOM 615 CD GLU A 42 -3.326 7.651 3.859 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.596 7.275 5.020 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.429 8.818 3.421 1.00 0.00 O ATOM 0 H GLU A 42 -2.979 3.513 2.235 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.118 4.928 4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.695 5.394 1.310 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.827 6.478 2.094 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.152 5.900 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.245 7.057 2.089 1.00 0.00 H new ATOM 624 N GLN A 43 -6.448 3.856 2.162 1.00 0.00 N ATOM 625 CA GLN A 43 -7.878 3.636 2.025 1.00 0.00 C ATOM 626 C GLN A 43 -8.455 3.076 3.327 1.00 0.00 C ATOM 627 O GLN A 43 -9.254 3.735 3.990 1.00 0.00 O ATOM 628 CB GLN A 43 -8.180 2.708 0.847 1.00 0.00 C ATOM 629 CG GLN A 43 -8.509 3.511 -0.413 1.00 0.00 C ATOM 630 CD GLN A 43 -9.987 3.371 -0.782 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.751 2.670 -0.138 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.347 4.074 -1.852 1.00 0.00 N ATOM 0 H GLN A 43 -5.882 3.463 1.409 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.356 4.594 1.821 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.322 2.063 0.658 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.018 2.058 1.097 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.269 4.562 -0.252 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.890 3.166 -1.241 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.657 4.641 -2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.313 4.046 -2.179 1.00 0.00 H new ATOM 641 N HIS A 44 -8.029 1.865 3.653 1.00 0.00 N ATOM 642 CA HIS A 44 -8.493 1.209 4.863 1.00 0.00 C ATOM 643 C HIS A 44 -7.926 1.929 6.088 1.00 0.00 C ATOM 644 O HIS A 44 -8.327 1.651 7.217 1.00 0.00 O ATOM 645 CB HIS A 44 -8.149 -0.282 4.840 1.00 0.00 C ATOM 646 CG HIS A 44 -9.323 -1.179 4.530 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.291 -1.497 5.467 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.675 -1.821 3.379 1.00 0.00 C ATOM 649 CE1 HIS A 44 -11.180 -2.295 4.895 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.797 -2.496 3.601 1.00 0.00 N ATOM 0 H HIS A 44 -7.367 1.321 3.100 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.580 1.271 4.919 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.369 -0.453 4.098 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.735 -0.564 5.808 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.133 -1.786 2.445 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -12.055 -2.713 5.370 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.291 -3.070 2.917 1.00 0.00 H new ATOM 658 N ASN A 45 -7.003 2.841 5.823 1.00 0.00 N ATOM 659 CA ASN A 45 -6.376 3.604 6.890 1.00 0.00 C ATOM 660 C ASN A 45 -5.147 2.847 7.398 1.00 0.00 C ATOM 661 O ASN A 45 -5.075 2.492 8.573 1.00 0.00 O ATOM 662 CB ASN A 45 -7.335 3.794 8.067 1.00 0.00 C ATOM 663 CG ASN A 45 -7.013 5.078 8.834 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.294 5.947 8.368 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.584 5.149 10.033 1.00 0.00 N ATOM 0 H ASN A 45 -6.674 3.069 4.885 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.098 4.579 6.490 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.361 3.832 7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.267 2.938 8.738 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.431 5.967 10.623 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.175 4.386 10.362 1.00 0.00 H new ATOM 672 N TRP A 46 -4.212 2.622 6.487 1.00 0.00 N ATOM 673 CA TRP A 46 -2.990 1.914 6.828 1.00 0.00 C ATOM 674 C TRP A 46 -3.370 0.695 7.671 1.00 0.00 C ATOM 675 O TRP A 46 -2.976 0.591 8.832 1.00 0.00 O ATOM 676 CB TRP A 46 -1.997 2.841 7.532 1.00 0.00 C ATOM 677 CG TRP A 46 -1.426 3.939 6.632 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.971 5.125 6.331 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.168 3.903 5.925 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.160 5.854 5.485 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.029 5.087 5.230 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.819 2.904 5.875 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.084 5.383 4.435 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.926 3.214 5.076 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.081 4.402 4.370 1.00 0.00 C ATOM 0 H TRP A 46 -4.276 2.918 5.513 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.480 1.570 5.928 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.491 3.305 8.385 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.175 2.244 7.926 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.925 5.468 6.703 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.355 6.784 5.115 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.731 1.970 6.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.169 6.318 3.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.714 2.479 5.003 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.966 4.567 3.774 1.00 0.00 H new ATOM 696 N ASN A 47 -4.130 -0.198 7.054 1.00 0.00 N ATOM 697 CA ASN A 47 -4.567 -1.406 7.733 1.00 0.00 C ATOM 698 C ASN A 47 -4.262 -2.619 6.853 1.00 0.00 C ATOM 699 O ASN A 47 -5.159 -3.172 6.219 1.00 0.00 O ATOM 700 CB ASN A 47 -6.075 -1.377 7.992 1.00 0.00 C ATOM 701 CG ASN A 47 -6.373 -1.119 9.471 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.789 -0.044 9.868 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.137 -2.164 10.260 1.00 0.00 N ATOM 0 H ASN A 47 -4.454 -0.109 6.091 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.039 -1.468 8.684 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.537 -0.600 7.383 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.518 -2.325 7.688 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.304 -2.093 11.264 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.789 -3.036 9.861 1.00 0.00 H new ATOM 710 N ILE A 48 -2.992 -2.998 6.843 1.00 0.00 N ATOM 711 CA ILE A 48 -2.557 -4.136 6.051 1.00 0.00 C ATOM 712 C ILE A 48 -3.609 -5.244 6.137 1.00 0.00 C ATOM 713 O ILE A 48 -4.055 -5.763 5.115 1.00 0.00 O ATOM 714 CB ILE A 48 -1.158 -4.582 6.478 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.105 -3.548 6.074 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.834 -5.973 5.929 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.297 -4.003 6.483 1.00 0.00 C ATOM 0 H ILE A 48 -2.251 -2.537 7.371 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.471 -3.859 5.000 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.140 -4.652 7.566 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.140 -3.391 4.996 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.332 -2.591 6.543 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.166 -6.266 6.247 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.560 -6.692 6.308 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.877 -5.953 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.026 -3.250 6.184 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.335 -4.136 7.564 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.530 -4.948 5.993 1.00 0.00 H new ATOM 729 N GLU A 49 -3.975 -5.574 7.367 1.00 0.00 N ATOM 730 CA GLU A 49 -4.966 -6.611 7.601 1.00 0.00 C ATOM 731 C GLU A 49 -6.165 -6.419 6.669 1.00 0.00 C ATOM 732 O GLU A 49 -6.668 -7.382 6.093 1.00 0.00 O ATOM 733 CB GLU A 49 -5.407 -6.628 9.066 1.00 0.00 C ATOM 734 CG GLU A 49 -4.988 -7.931 9.749 1.00 0.00 C ATOM 735 CD GLU A 49 -6.189 -8.856 9.950 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.127 -8.754 9.130 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.143 -9.645 10.918 1.00 0.00 O ATOM 0 H GLU A 49 -3.603 -5.141 8.212 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.511 -7.577 7.382 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.968 -5.780 9.592 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.489 -6.514 9.125 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.233 -8.435 9.146 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.530 -7.709 10.713 1.00 0.00 H new ATOM 744 N ALA A 50 -6.587 -5.168 6.550 1.00 0.00 N ATOM 745 CA ALA A 50 -7.717 -4.838 5.699 1.00 0.00 C ATOM 746 C ALA A 50 -7.232 -4.672 4.257 1.00 0.00 C ATOM 747 O ALA A 50 -7.701 -5.367 3.357 1.00 0.00 O ATOM 748 CB ALA A 50 -8.406 -3.580 6.231 1.00 0.00 C ATOM 0 H ALA A 50 -6.166 -4.372 7.029 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.453 -5.642 5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.254 -3.332 5.593 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.757 -3.760 7.247 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.699 -2.751 6.233 1.00 0.00 H new ATOM 754 N ALA A 51 -6.299 -3.748 4.083 1.00 0.00 N ATOM 755 CA ALA A 51 -5.745 -3.482 2.766 1.00 0.00 C ATOM 756 C ALA A 51 -5.508 -4.807 2.040 1.00 0.00 C ATOM 757 O ALA A 51 -5.865 -4.952 0.872 1.00 0.00 O ATOM 758 CB ALA A 51 -4.464 -2.657 2.907 1.00 0.00 C ATOM 0 H ALA A 51 -5.912 -3.174 4.832 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.444 -2.898 2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.049 -2.458 1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.692 -1.713 3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.737 -3.212 3.501 1.00 0.00 H new ATOM 764 N VAL A 52 -4.907 -5.742 2.762 1.00 0.00 N ATOM 765 CA VAL A 52 -4.618 -7.051 2.202 1.00 0.00 C ATOM 766 C VAL A 52 -5.926 -7.715 1.769 1.00 0.00 C ATOM 767 O VAL A 52 -6.012 -8.271 0.674 1.00 0.00 O ATOM 768 CB VAL A 52 -3.827 -7.888 3.209 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.902 -9.377 2.863 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.373 -7.417 3.291 1.00 0.00 C ATOM 0 H VAL A 52 -4.612 -5.618 3.731 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.992 -6.957 1.315 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.280 -7.749 4.190 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.331 -9.950 3.594 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.942 -9.702 2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.486 -9.541 1.869 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.833 -8.028 4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.904 -7.513 2.312 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.346 -6.374 3.606 1.00 0.00 H new ATOM 780 N GLN A 53 -6.913 -7.637 2.650 1.00 0.00 N ATOM 781 CA GLN A 53 -8.212 -8.224 2.372 1.00 0.00 C ATOM 782 C GLN A 53 -8.892 -7.487 1.216 1.00 0.00 C ATOM 783 O GLN A 53 -9.112 -8.063 0.152 1.00 0.00 O ATOM 784 CB GLN A 53 -9.095 -8.217 3.622 1.00 0.00 C ATOM 785 CG GLN A 53 -8.890 -9.490 4.445 1.00 0.00 C ATOM 786 CD GLN A 53 -10.055 -10.463 4.251 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.159 -10.252 4.724 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.747 -11.537 3.530 1.00 0.00 N ATOM 0 H GLN A 53 -6.839 -7.176 3.557 1.00 0.00 H new ATOM 0 HA GLN A 53 -8.064 -9.263 2.077 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.862 -7.344 4.232 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.142 -8.132 3.331 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.957 -9.971 4.151 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.798 -9.234 5.500 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.802 -11.651 3.164 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.456 -12.246 3.343 1.00 0.00 H new