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 26 GLN : amide:sc= -0.562 K(o=-6.3,f=-8) USER MOD Set 1.2: A 34 MET CE :methyl -157:sc= -5.75! (180deg=-7.62!) USER MOD Set 2.1: A 15 THR OG1 : rot -32:sc= 0.748 USER MOD Set 2.2: A 18 GLN : amide:sc= -0.696 X(o=0.052,f=0.061) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -177:sc= 0.0022 (180deg=0.00213) USER MOD Single : A 24 GLN :FLIP amide:sc= -2.68! C(o=-3.7!,f=-2.7!) USER MOD Single : A 29 THR OG1 : rot -88:sc= 0.633 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.488 X(o=-0.49,f=-0.49) USER MOD Single : A 37 CYS SG : rot -63:sc= -0.561 USER MOD Single : A 39 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.013) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.105 K(o=-0.11,f=-1.4!) USER MOD Single : A 44 HIS : no HD1:sc= -6.24! C(o=-6.2!,f=-7.3!) USER MOD Single : A 45 ASN : amide:sc= -3.94! C(o=-3.9!,f=-3.5!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0.43) USER MOD Single : A 53 GLN : amide:sc= -0.0363 X(o=-0.036,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.013 8.717 8.131 1.00 0.00 N ATOM 176 CA THR A 15 6.761 8.363 9.325 1.00 0.00 C ATOM 177 C THR A 15 7.335 6.951 9.196 1.00 0.00 C ATOM 178 O THR A 15 6.772 6.110 8.497 1.00 0.00 O ATOM 179 CB THR A 15 5.836 8.535 10.531 1.00 0.00 C ATOM 180 OG1 THR A 15 4.597 7.977 10.101 1.00 0.00 O ATOM 181 CG2 THR A 15 5.506 10.002 10.812 1.00 0.00 C ATOM 0 HA THR A 15 7.621 9.018 9.461 1.00 0.00 H new ATOM 0 HB THR A 15 6.303 8.093 11.411 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.487 8.127 9.139 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.847 10.067 11.678 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.426 10.550 11.015 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.009 10.436 9.944 1.00 0.00 H new ATOM 189 N GLN A 16 8.449 6.735 9.880 1.00 0.00 N ATOM 190 CA GLN A 16 9.106 5.439 9.850 1.00 0.00 C ATOM 191 C GLN A 16 8.070 4.317 9.934 1.00 0.00 C ATOM 192 O GLN A 16 7.976 3.485 9.032 1.00 0.00 O ATOM 193 CB GLN A 16 10.135 5.320 10.976 1.00 0.00 C ATOM 194 CG GLN A 16 11.560 5.444 10.432 1.00 0.00 C ATOM 195 CD GLN A 16 12.589 5.325 11.558 1.00 0.00 C ATOM 196 OE1 GLN A 16 12.349 5.698 12.695 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.744 4.786 11.180 1.00 0.00 N ATOM 0 H GLN A 16 8.913 7.435 10.458 1.00 0.00 H new ATOM 0 HA GLN A 16 9.639 5.345 8.904 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.957 6.097 11.720 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.017 4.362 11.482 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.738 4.667 9.688 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.678 6.402 9.926 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.878 4.495 10.212 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.496 4.663 11.858 1.00 0.00 H new ATOM 206 N GLU A 17 7.317 4.329 11.024 1.00 0.00 N ATOM 207 CA GLU A 17 6.291 3.323 11.237 1.00 0.00 C ATOM 208 C GLU A 17 5.537 3.050 9.934 1.00 0.00 C ATOM 209 O GLU A 17 5.563 1.933 9.420 1.00 0.00 O ATOM 210 CB GLU A 17 5.330 3.747 12.349 1.00 0.00 C ATOM 211 CG GLU A 17 4.977 2.561 13.250 1.00 0.00 C ATOM 212 CD GLU A 17 3.485 2.231 13.163 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.058 1.822 12.062 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.806 2.395 14.199 1.00 0.00 O ATOM 0 H GLU A 17 7.397 5.020 11.770 1.00 0.00 H new ATOM 0 HA GLU A 17 6.775 2.399 11.554 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.784 4.539 12.945 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.421 4.159 11.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.563 1.690 12.957 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.242 2.792 14.282 1.00 0.00 H new ATOM 221 N GLN A 18 4.883 4.089 9.438 1.00 0.00 N ATOM 222 CA GLN A 18 4.122 3.976 8.205 1.00 0.00 C ATOM 223 C GLN A 18 4.951 3.264 7.134 1.00 0.00 C ATOM 224 O GLN A 18 4.558 2.209 6.638 1.00 0.00 O ATOM 225 CB GLN A 18 3.660 5.350 7.717 1.00 0.00 C ATOM 226 CG GLN A 18 2.345 5.755 8.385 1.00 0.00 C ATOM 227 CD GLN A 18 1.853 7.104 7.856 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.575 8.087 7.822 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.588 7.096 7.446 1.00 0.00 N ATOM 0 H GLN A 18 4.864 5.014 9.867 1.00 0.00 H new ATOM 0 HA GLN A 18 3.231 3.380 8.404 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.427 6.094 7.934 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.532 5.331 6.635 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.589 4.991 8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.484 5.813 9.465 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.039 6.238 7.502 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.167 7.948 7.075 1.00 0.00 H new ATOM 238 N THR A 19 6.084 3.870 6.808 1.00 0.00 N ATOM 239 CA THR A 19 6.972 3.307 5.804 1.00 0.00 C ATOM 240 C THR A 19 7.081 1.791 5.979 1.00 0.00 C ATOM 241 O THR A 19 6.828 1.035 5.042 1.00 0.00 O ATOM 242 CB THR A 19 8.317 4.029 5.905 1.00 0.00 C ATOM 243 OG1 THR A 19 8.093 5.274 5.249 1.00 0.00 O ATOM 244 CG2 THR A 19 9.406 3.357 5.068 1.00 0.00 C ATOM 0 H THR A 19 6.407 4.745 7.221 1.00 0.00 H new ATOM 0 HA THR A 19 6.580 3.459 4.798 1.00 0.00 H new ATOM 0 HB THR A 19 8.632 4.066 6.948 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.915 5.807 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.340 3.909 5.175 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.549 2.332 5.411 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.107 3.350 4.020 1.00 0.00 H new ATOM 252 N GLU A 20 7.457 1.392 7.185 1.00 0.00 N ATOM 253 CA GLU A 20 7.603 -0.020 7.494 1.00 0.00 C ATOM 254 C GLU A 20 6.376 -0.798 7.015 1.00 0.00 C ATOM 255 O GLU A 20 6.491 -1.690 6.176 1.00 0.00 O ATOM 256 CB GLU A 20 7.837 -0.232 8.991 1.00 0.00 C ATOM 257 CG GLU A 20 9.104 -1.052 9.237 1.00 0.00 C ATOM 258 CD GLU A 20 9.139 -1.592 10.669 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.271 -0.756 11.588 1.00 0.00 O ATOM 260 OE2 GLU A 20 9.031 -2.830 10.811 1.00 0.00 O ATOM 0 H GLU A 20 7.665 2.022 7.960 1.00 0.00 H new ATOM 0 HA GLU A 20 8.478 -0.399 6.966 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.922 0.733 9.490 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.979 -0.742 9.428 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.148 -1.881 8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.983 -0.433 9.056 1.00 0.00 H new ATOM 267 N LYS A 21 5.229 -0.430 7.568 1.00 0.00 N ATOM 268 CA LYS A 21 3.982 -1.083 7.207 1.00 0.00 C ATOM 269 C LYS A 21 3.950 -1.312 5.695 1.00 0.00 C ATOM 270 O LYS A 21 3.613 -2.403 5.236 1.00 0.00 O ATOM 271 CB LYS A 21 2.788 -0.283 7.733 1.00 0.00 C ATOM 272 CG LYS A 21 2.152 -0.977 8.940 1.00 0.00 C ATOM 273 CD LYS A 21 0.670 -0.616 9.062 1.00 0.00 C ATOM 274 CE LYS A 21 -0.087 -1.674 9.867 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.933 -1.033 10.899 1.00 0.00 N ATOM 0 H LYS A 21 5.137 0.311 8.263 1.00 0.00 H new ATOM 0 HA LYS A 21 3.914 -2.063 7.679 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.112 0.719 8.014 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.046 -0.168 6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.260 -2.057 8.841 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.677 -0.686 9.850 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.567 0.356 9.545 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.231 -0.527 8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.708 -2.272 9.200 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.621 -2.355 10.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.400 -1.766 11.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.340 -0.441 11.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.653 -0.441 10.439 1.00 0.00 H new ATOM 289 N LEU A 22 4.305 -0.267 4.962 1.00 0.00 N ATOM 290 CA LEU A 22 4.321 -0.341 3.511 1.00 0.00 C ATOM 291 C LEU A 22 5.152 -1.550 3.076 1.00 0.00 C ATOM 292 O LEU A 22 4.646 -2.446 2.403 1.00 0.00 O ATOM 293 CB LEU A 22 4.800 0.983 2.912 1.00 0.00 C ATOM 294 CG LEU A 22 3.769 1.758 2.089 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.425 2.926 1.349 1.00 0.00 C ATOM 296 CD2 LEU A 22 3.015 0.828 1.138 1.00 0.00 C ATOM 0 H LEU A 22 4.584 0.636 5.346 1.00 0.00 H new ATOM 0 HA LEU A 22 3.313 -0.492 3.126 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.143 1.624 3.724 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.664 0.781 2.279 1.00 0.00 H new ATOM 0 HG LEU A 22 3.034 2.182 2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.671 3.461 0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.878 3.605 2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.194 2.545 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.289 1.404 0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.721 0.354 0.456 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.497 0.061 1.714 1.00 0.00 H new ATOM 308 N LEU A 23 6.415 -1.534 3.477 1.00 0.00 N ATOM 309 CA LEU A 23 7.321 -2.618 3.137 1.00 0.00 C ATOM 310 C LEU A 23 6.585 -3.953 3.267 1.00 0.00 C ATOM 311 O LEU A 23 6.583 -4.758 2.337 1.00 0.00 O ATOM 312 CB LEU A 23 8.596 -2.534 3.978 1.00 0.00 C ATOM 313 CG LEU A 23 9.135 -1.126 4.241 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.546 -1.180 4.831 1.00 0.00 C ATOM 315 CD2 LEU A 23 9.077 -0.271 2.973 1.00 0.00 C ATOM 0 H LEU A 23 6.832 -0.788 4.034 1.00 0.00 H new ATOM 0 HA LEU A 23 7.645 -2.532 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.406 -3.014 4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.374 -3.112 3.480 1.00 0.00 H new ATOM 0 HG LEU A 23 8.494 -0.648 4.982 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.905 -0.166 5.008 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.526 -1.728 5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.213 -1.684 4.132 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.466 0.725 3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.680 -0.736 2.193 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.044 -0.192 2.634 1.00 0.00 H new ATOM 327 N GLN A 24 5.978 -4.146 4.429 1.00 0.00 N ATOM 328 CA GLN A 24 5.240 -5.370 4.693 1.00 0.00 C ATOM 329 C GLN A 24 4.224 -5.628 3.579 1.00 0.00 C ATOM 330 O GLN A 24 4.368 -6.576 2.809 1.00 0.00 O ATOM 331 CB GLN A 24 4.553 -5.312 6.059 1.00 0.00 C ATOM 332 CG GLN A 24 5.321 -6.136 7.094 1.00 0.00 C ATOM 333 CD GLN A 24 5.425 -7.600 6.662 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.294 -8.287 6.801 1.00 0.00 O flip ATOM 335 NE2 GLN A 24 6.462 -8.075 6.230 1.00 0.00 N flip ATOM 0 H GLN A 24 5.982 -3.476 5.198 1.00 0.00 H new ATOM 0 HA GLN A 24 5.946 -6.200 4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.484 -4.276 6.392 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.533 -5.688 5.974 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.320 -5.720 7.226 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.819 -6.073 8.059 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.295 -7.492 6.149 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.496 -9.055 5.950 1.00 0.00 H new ATOM 344 N PHE A 25 3.218 -4.766 3.528 1.00 0.00 N ATOM 345 CA PHE A 25 2.178 -4.889 2.520 1.00 0.00 C ATOM 346 C PHE A 25 2.781 -5.146 1.138 1.00 0.00 C ATOM 347 O PHE A 25 2.466 -6.146 0.495 1.00 0.00 O ATOM 348 CB PHE A 25 1.421 -3.560 2.495 1.00 0.00 C ATOM 349 CG PHE A 25 0.146 -3.586 1.650 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.864 -4.439 1.971 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.022 -2.757 0.580 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.048 -4.463 1.187 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.162 -2.781 -0.204 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.172 -3.634 0.116 1.00 0.00 C ATOM 0 H PHE A 25 3.101 -3.980 4.168 1.00 0.00 H new ATOM 0 HA PHE A 25 1.523 -5.726 2.761 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.162 -3.282 3.517 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.083 -2.784 2.111 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.766 -5.097 2.821 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.824 -2.080 0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.850 -5.140 1.441 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.260 -2.122 -1.054 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.072 -3.653 -0.480 1.00 0.00 H new ATOM 364 N GLN A 26 3.638 -4.225 0.721 1.00 0.00 N ATOM 365 CA GLN A 26 4.288 -4.339 -0.573 1.00 0.00 C ATOM 366 C GLN A 26 4.761 -5.775 -0.805 1.00 0.00 C ATOM 367 O GLN A 26 4.359 -6.416 -1.775 1.00 0.00 O ATOM 368 CB GLN A 26 5.451 -3.352 -0.691 1.00 0.00 C ATOM 369 CG GLN A 26 5.362 -2.552 -1.992 1.00 0.00 C ATOM 370 CD GLN A 26 6.748 -2.097 -2.452 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.735 -2.212 -1.744 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.768 -1.574 -3.675 1.00 0.00 N ATOM 0 H GLN A 26 3.897 -3.397 1.257 1.00 0.00 H new ATOM 0 HA GLN A 26 3.562 -4.088 -1.346 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.442 -2.671 0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.397 -3.893 -0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.900 -3.163 -2.768 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.720 -1.683 -1.846 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.905 -1.507 -4.215 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.646 -1.240 -4.073 1.00 0.00 H new ATOM 381 N ASP A 27 5.609 -6.238 0.102 1.00 0.00 N ATOM 382 CA ASP A 27 6.142 -7.587 0.008 1.00 0.00 C ATOM 383 C ASP A 27 4.984 -8.583 -0.074 1.00 0.00 C ATOM 384 O ASP A 27 4.900 -9.367 -1.018 1.00 0.00 O ATOM 385 CB ASP A 27 6.979 -7.935 1.241 1.00 0.00 C ATOM 386 CG ASP A 27 8.210 -8.800 0.963 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.712 -8.722 -0.178 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.621 -9.519 1.899 1.00 0.00 O ATOM 0 H ASP A 27 5.940 -5.703 0.905 1.00 0.00 H new ATOM 0 HA ASP A 27 6.770 -7.641 -0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.304 -7.008 1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.343 -8.454 1.959 1.00 0.00 H new ATOM 393 N LEU A 28 4.119 -8.521 0.928 1.00 0.00 N ATOM 394 CA LEU A 28 2.969 -9.408 0.981 1.00 0.00 C ATOM 395 C LEU A 28 2.265 -9.404 -0.377 1.00 0.00 C ATOM 396 O LEU A 28 2.331 -10.385 -1.118 1.00 0.00 O ATOM 397 CB LEU A 28 2.055 -9.031 2.148 1.00 0.00 C ATOM 398 CG LEU A 28 2.603 -9.316 3.548 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.275 -8.172 4.509 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.100 -10.664 4.069 1.00 0.00 C ATOM 0 H LEU A 28 4.192 -7.870 1.710 1.00 0.00 H new ATOM 0 HA LEU A 28 3.287 -10.433 1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.829 -7.967 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.112 -9.566 2.033 1.00 0.00 H new ATOM 0 HG LEU A 28 3.689 -9.380 3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.676 -8.400 5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.721 -7.248 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.194 -8.051 4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.504 -10.843 5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.011 -10.653 4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.426 -11.458 3.398 1.00 0.00 H new ATOM 412 N THR A 29 1.607 -8.291 -0.664 1.00 0.00 N ATOM 413 CA THR A 29 0.891 -8.147 -1.920 1.00 0.00 C ATOM 414 C THR A 29 1.818 -8.447 -3.100 1.00 0.00 C ATOM 415 O THR A 29 1.670 -9.472 -3.765 1.00 0.00 O ATOM 416 CB THR A 29 0.289 -6.741 -1.963 1.00 0.00 C ATOM 417 OG1 THR A 29 1.380 -5.886 -1.632 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.725 -6.503 -0.842 1.00 0.00 C ATOM 0 H THR A 29 1.555 -7.480 -0.048 1.00 0.00 H new ATOM 0 HA THR A 29 0.077 -8.867 -1.995 1.00 0.00 H new ATOM 0 HB THR A 29 -0.193 -6.582 -2.928 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.428 -5.778 -0.659 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.121 -5.491 -0.919 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.541 -7.220 -0.931 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.236 -6.629 0.124 1.00 0.00 H new ATOM 426 N GLY A 30 2.753 -7.536 -3.323 1.00 0.00 N ATOM 427 CA GLY A 30 3.704 -7.690 -4.411 1.00 0.00 C ATOM 428 C GLY A 30 3.520 -6.592 -5.460 1.00 0.00 C ATOM 429 O GLY A 30 3.980 -6.728 -6.593 1.00 0.00 O ATOM 0 H GLY A 30 2.873 -6.688 -2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.720 -7.656 -4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.575 -8.667 -4.876 1.00 0.00 H new ATOM 433 N ILE A 31 2.846 -5.530 -5.047 1.00 0.00 N ATOM 434 CA ILE A 31 2.595 -4.409 -5.937 1.00 0.00 C ATOM 435 C ILE A 31 3.909 -3.674 -6.208 1.00 0.00 C ATOM 436 O ILE A 31 4.781 -3.615 -5.342 1.00 0.00 O ATOM 437 CB ILE A 31 1.494 -3.511 -5.370 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.134 -4.211 -5.421 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.468 -2.158 -6.084 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.750 -3.777 -4.250 1.00 0.00 C ATOM 0 H ILE A 31 2.465 -5.421 -4.107 1.00 0.00 H new ATOM 0 HA ILE A 31 2.223 -4.762 -6.899 1.00 0.00 H new ATOM 0 HB ILE A 31 1.718 -3.318 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.364 -3.979 -6.363 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.276 -5.291 -5.393 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.676 -1.539 -5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.428 -1.659 -5.953 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.281 -2.311 -7.147 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.710 -4.289 -4.310 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.260 -4.033 -3.310 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.910 -2.700 -4.294 1.00 0.00 H new ATOM 452 N GLU A 32 4.010 -3.133 -7.413 1.00 0.00 N ATOM 453 CA GLU A 32 5.204 -2.405 -7.809 1.00 0.00 C ATOM 454 C GLU A 32 5.052 -0.919 -7.479 1.00 0.00 C ATOM 455 O GLU A 32 5.857 -0.359 -6.735 1.00 0.00 O ATOM 456 CB GLU A 32 5.503 -2.609 -9.295 1.00 0.00 C ATOM 457 CG GLU A 32 6.347 -3.866 -9.517 1.00 0.00 C ATOM 458 CD GLU A 32 7.782 -3.656 -9.029 1.00 0.00 C ATOM 459 OE1 GLU A 32 8.468 -2.803 -9.633 1.00 0.00 O ATOM 460 OE2 GLU A 32 8.160 -4.353 -8.063 1.00 0.00 O ATOM 0 H GLU A 32 3.285 -3.184 -8.128 1.00 0.00 H new ATOM 0 HA GLU A 32 6.050 -2.798 -7.245 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.568 -2.692 -9.850 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.030 -1.739 -9.686 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.899 -4.707 -8.988 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.353 -4.122 -10.577 1.00 0.00 H new ATOM 467 N SER A 33 4.016 -0.322 -8.048 1.00 0.00 N ATOM 468 CA SER A 33 3.749 1.089 -7.823 1.00 0.00 C ATOM 469 C SER A 33 3.455 1.337 -6.342 1.00 0.00 C ATOM 470 O SER A 33 2.365 1.029 -5.862 1.00 0.00 O ATOM 471 CB SER A 33 2.580 1.572 -8.684 1.00 0.00 C ATOM 472 OG SER A 33 2.931 2.705 -9.474 1.00 0.00 O ATOM 0 H SER A 33 3.351 -0.789 -8.665 1.00 0.00 H new ATOM 0 HA SER A 33 4.635 1.655 -8.110 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.252 0.763 -9.336 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.737 1.825 -8.041 1.00 0.00 H new ATOM 0 HG SER A 33 2.159 2.982 -10.010 1.00 0.00 H new ATOM 478 N MET A 34 4.447 1.890 -5.660 1.00 0.00 N ATOM 479 CA MET A 34 4.309 2.183 -4.243 1.00 0.00 C ATOM 480 C MET A 34 2.959 2.839 -3.948 1.00 0.00 C ATOM 481 O MET A 34 2.276 2.463 -2.996 1.00 0.00 O ATOM 482 CB MET A 34 5.438 3.116 -3.802 1.00 0.00 C ATOM 483 CG MET A 34 5.427 3.312 -2.285 1.00 0.00 C ATOM 484 SD MET A 34 6.697 2.310 -1.531 1.00 0.00 S ATOM 485 CE MET A 34 5.725 0.896 -1.038 1.00 0.00 C ATOM 0 H MET A 34 5.350 2.143 -6.062 1.00 0.00 H new ATOM 0 HA MET A 34 4.364 1.245 -3.690 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.398 2.703 -4.112 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.332 4.081 -4.298 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.590 4.363 -2.045 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.451 3.041 -1.882 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.228 0.375 -0.223 1.00 0.00 H new ATOM 0 HE2 MET A 34 4.742 1.229 -0.704 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.610 0.220 -1.885 1.00 0.00 H new ATOM 495 N ASP A 35 2.613 3.809 -4.782 1.00 0.00 N ATOM 496 CA ASP A 35 1.357 4.521 -4.622 1.00 0.00 C ATOM 497 C ASP A 35 0.215 3.511 -4.498 1.00 0.00 C ATOM 498 O ASP A 35 -0.541 3.539 -3.528 1.00 0.00 O ATOM 499 CB ASP A 35 1.071 5.412 -5.833 1.00 0.00 C ATOM 500 CG ASP A 35 -0.328 6.031 -5.864 1.00 0.00 C ATOM 501 OD1 ASP A 35 -1.015 5.934 -4.825 1.00 0.00 O ATOM 502 OD2 ASP A 35 -0.678 6.587 -6.927 1.00 0.00 O ATOM 0 H ASP A 35 3.181 4.118 -5.571 1.00 0.00 H new ATOM 0 HA ASP A 35 1.432 5.140 -3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.808 6.215 -5.857 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.212 4.823 -6.740 1.00 0.00 H new ATOM 507 N GLN A 36 0.126 2.642 -5.495 1.00 0.00 N ATOM 508 CA GLN A 36 -0.912 1.625 -5.510 1.00 0.00 C ATOM 509 C GLN A 36 -1.032 0.969 -4.132 1.00 0.00 C ATOM 510 O GLN A 36 -2.133 0.652 -3.686 1.00 0.00 O ATOM 511 CB GLN A 36 -0.638 0.579 -6.593 1.00 0.00 C ATOM 512 CG GLN A 36 -1.390 0.915 -7.882 1.00 0.00 C ATOM 513 CD GLN A 36 -2.888 1.082 -7.615 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.464 2.140 -7.807 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.483 -0.018 -7.163 1.00 0.00 N ATOM 0 H GLN A 36 0.755 2.621 -6.297 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.862 2.105 -5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.432 0.530 -6.794 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.941 -0.406 -6.237 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.989 1.833 -8.313 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.234 0.124 -8.615 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.941 -0.871 -7.025 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.481 -0.009 -6.955 1.00 0.00 H new ATOM 524 N CYS A 37 0.117 0.786 -3.497 1.00 0.00 N ATOM 525 CA CYS A 37 0.154 0.174 -2.180 1.00 0.00 C ATOM 526 C CYS A 37 -0.465 1.151 -1.179 1.00 0.00 C ATOM 527 O CYS A 37 -1.585 0.944 -0.714 1.00 0.00 O ATOM 528 CB CYS A 37 1.576 -0.227 -1.782 1.00 0.00 C ATOM 529 SG CYS A 37 1.828 -2.015 -2.078 1.00 0.00 S ATOM 0 H CYS A 37 1.029 1.051 -3.870 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.424 -0.750 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.300 0.351 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.747 0.004 -0.730 1.00 0.00 H new ATOM 0 HG CYS A 37 1.020 -2.698 -1.322 1.00 0.00 H new ATOM 535 N ARG A 38 0.292 2.196 -0.875 1.00 0.00 N ATOM 536 CA ARG A 38 -0.168 3.206 0.063 1.00 0.00 C ATOM 537 C ARG A 38 -1.652 3.503 -0.163 1.00 0.00 C ATOM 538 O ARG A 38 -2.368 3.854 0.774 1.00 0.00 O ATOM 539 CB ARG A 38 0.632 4.501 -0.086 1.00 0.00 C ATOM 540 CG ARG A 38 0.431 5.413 1.125 1.00 0.00 C ATOM 541 CD ARG A 38 0.852 6.849 0.808 1.00 0.00 C ATOM 542 NE ARG A 38 -0.235 7.548 0.087 1.00 0.00 N ATOM 543 CZ ARG A 38 -0.214 8.851 -0.225 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.839 9.605 0.120 1.00 0.00 N ATOM 545 NH2 ARG A 38 -1.245 9.400 -0.880 1.00 0.00 N ATOM 0 H ARG A 38 1.221 2.365 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.021 2.815 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.691 4.267 -0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.323 5.021 -0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.616 5.396 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.012 5.038 1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.087 7.380 1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.758 6.846 0.202 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.052 7.004 -0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.624 9.187 0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.856 10.597 -0.117 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.047 8.826 -1.142 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.229 10.392 -1.117 1.00 0.00 H new ATOM 559 N HIS A 39 -2.071 3.351 -1.410 1.00 0.00 N ATOM 560 CA HIS A 39 -3.456 3.598 -1.771 1.00 0.00 C ATOM 561 C HIS A 39 -4.368 2.663 -0.974 1.00 0.00 C ATOM 562 O HIS A 39 -5.121 3.111 -0.111 1.00 0.00 O ATOM 563 CB HIS A 39 -3.655 3.475 -3.283 1.00 0.00 C ATOM 564 CG HIS A 39 -4.861 4.217 -3.806 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.211 4.230 -5.145 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.795 4.970 -3.157 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.306 4.962 -5.285 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.667 5.420 -4.052 1.00 0.00 N ATOM 0 H HIS A 39 -1.475 3.059 -2.184 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.726 4.621 -1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.764 3.849 -3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.750 2.420 -3.542 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.821 5.167 -2.095 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.822 5.161 -6.212 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.474 6.011 -3.850 1.00 0.00 H new ATOM 576 N THR A 40 -4.271 1.381 -1.293 1.00 0.00 N ATOM 577 CA THR A 40 -5.078 0.378 -0.618 1.00 0.00 C ATOM 578 C THR A 40 -4.975 0.545 0.900 1.00 0.00 C ATOM 579 O THR A 40 -5.933 0.276 1.623 1.00 0.00 O ATOM 580 CB THR A 40 -4.629 -0.999 -1.109 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.392 -1.211 -2.294 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.071 -2.127 -0.175 1.00 0.00 C ATOM 0 H THR A 40 -3.646 1.013 -2.010 1.00 0.00 H new ATOM 0 HA THR A 40 -6.135 0.495 -0.856 1.00 0.00 H new ATOM 0 HB THR A 40 -3.543 -1.013 -1.206 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.162 -2.082 -2.680 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.726 -3.083 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.643 -1.968 0.815 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.159 -2.135 -0.103 1.00 0.00 H new ATOM 590 N LEU A 41 -3.806 0.988 1.337 1.00 0.00 N ATOM 591 CA LEU A 41 -3.566 1.193 2.755 1.00 0.00 C ATOM 592 C LEU A 41 -4.330 2.434 3.223 1.00 0.00 C ATOM 593 O LEU A 41 -5.283 2.327 3.992 1.00 0.00 O ATOM 594 CB LEU A 41 -2.064 1.252 3.042 1.00 0.00 C ATOM 595 CG LEU A 41 -1.351 -0.097 3.159 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.140 0.043 2.846 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.592 -0.728 4.532 1.00 0.00 C ATOM 0 H LEU A 41 -3.014 1.211 0.734 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.944 0.348 3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.585 1.826 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.913 1.802 3.971 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.774 -0.773 2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.624 -0.930 2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.265 0.417 1.830 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.595 0.741 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.074 -1.686 4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.213 -0.064 5.309 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.661 -0.884 4.678 1.00 0.00 H new ATOM 609 N GLU A 42 -3.882 3.583 2.737 1.00 0.00 N ATOM 610 CA GLU A 42 -4.511 4.842 3.096 1.00 0.00 C ATOM 611 C GLU A 42 -6.031 4.676 3.164 1.00 0.00 C ATOM 612 O GLU A 42 -6.662 5.096 4.133 1.00 0.00 O ATOM 613 CB GLU A 42 -4.125 5.948 2.111 1.00 0.00 C ATOM 614 CG GLU A 42 -3.028 6.841 2.694 1.00 0.00 C ATOM 615 CD GLU A 42 -3.621 8.119 3.292 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.688 8.003 3.933 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.994 9.182 3.095 1.00 0.00 O ATOM 0 H GLU A 42 -3.091 3.668 2.098 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.152 5.136 4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.780 5.504 1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.002 6.551 1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.480 6.296 3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.311 7.099 1.914 1.00 0.00 H new ATOM 624 N GLN A 43 -6.574 4.062 2.124 1.00 0.00 N ATOM 625 CA GLN A 43 -8.008 3.835 2.054 1.00 0.00 C ATOM 626 C GLN A 43 -8.505 3.179 3.344 1.00 0.00 C ATOM 627 O GLN A 43 -9.300 3.767 4.076 1.00 0.00 O ATOM 628 CB GLN A 43 -8.370 2.986 0.833 1.00 0.00 C ATOM 629 CG GLN A 43 -8.785 3.869 -0.345 1.00 0.00 C ATOM 630 CD GLN A 43 -9.949 3.244 -1.116 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.261 2.072 -0.978 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.573 4.088 -1.933 1.00 0.00 N ATOM 0 H GLN A 43 -6.047 3.714 1.323 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.504 4.800 1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.517 2.370 0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.183 2.306 1.087 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.073 4.855 0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.936 4.012 -1.014 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.261 5.057 -2.001 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.364 3.767 -2.491 1.00 0.00 H new ATOM 641 N HIS A 44 -8.016 1.972 3.583 1.00 0.00 N ATOM 642 CA HIS A 44 -8.400 1.230 4.772 1.00 0.00 C ATOM 643 C HIS A 44 -7.850 1.933 6.015 1.00 0.00 C ATOM 644 O HIS A 44 -8.204 1.580 7.139 1.00 0.00 O ATOM 645 CB HIS A 44 -7.955 -0.230 4.670 1.00 0.00 C ATOM 646 CG HIS A 44 -9.068 -1.189 4.321 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.027 -1.589 5.236 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.366 -1.821 3.150 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.858 -2.425 4.631 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.446 -2.568 3.339 1.00 0.00 N ATOM 0 H HIS A 44 -7.357 1.488 2.973 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.486 1.212 4.858 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.172 -0.308 3.916 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.514 -0.532 5.620 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.816 -1.729 2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.712 -2.908 5.082 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.894 -3.153 2.634 1.00 0.00 H new ATOM 658 N ASN A 45 -6.993 2.913 5.771 1.00 0.00 N ATOM 659 CA ASN A 45 -6.391 3.668 6.856 1.00 0.00 C ATOM 660 C ASN A 45 -5.153 2.925 7.363 1.00 0.00 C ATOM 661 O ASN A 45 -5.077 2.567 8.537 1.00 0.00 O ATOM 662 CB ASN A 45 -7.363 3.820 8.028 1.00 0.00 C ATOM 663 CG ASN A 45 -8.786 4.078 7.529 1.00 0.00 C ATOM 664 OD1 ASN A 45 -9.029 4.906 6.666 1.00 0.00 O ATOM 665 ND2 ASN A 45 -9.711 3.325 8.119 1.00 0.00 N ATOM 0 H ASN A 45 -6.701 3.202 4.837 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.129 4.655 6.475 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.346 2.917 8.639 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.043 4.643 8.667 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.692 3.422 7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.439 2.651 8.834 1.00 0.00 H new ATOM 672 N TRP A 46 -4.214 2.715 6.452 1.00 0.00 N ATOM 673 CA TRP A 46 -2.984 2.021 6.791 1.00 0.00 C ATOM 674 C TRP A 46 -3.346 0.811 7.655 1.00 0.00 C ATOM 675 O TRP A 46 -2.934 0.724 8.811 1.00 0.00 O ATOM 676 CB TRP A 46 -1.991 2.965 7.472 1.00 0.00 C ATOM 677 CG TRP A 46 -1.463 4.075 6.560 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.044 5.246 6.264 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.216 4.070 5.833 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.266 5.993 5.403 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.120 5.255 5.133 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.796 3.097 5.770 1.00 0.00 C ATOM 683 CZ2 TRP A 46 0.973 5.578 4.319 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.881 3.434 4.952 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.994 4.623 4.240 1.00 0.00 C ATOM 0 H TRP A 46 -4.281 3.014 5.479 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.480 1.668 5.891 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.472 3.419 8.338 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.148 2.383 7.844 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -3.001 5.565 6.651 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.491 6.917 5.033 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.741 2.163 6.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.026 6.513 3.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.687 2.720 4.868 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.865 4.809 3.629 1.00 0.00 H new ATOM 696 N ASN A 47 -4.113 -0.091 7.062 1.00 0.00 N ATOM 697 CA ASN A 47 -4.536 -1.292 7.763 1.00 0.00 C ATOM 698 C ASN A 47 -4.195 -2.519 6.915 1.00 0.00 C ATOM 699 O ASN A 47 -5.074 -3.105 6.284 1.00 0.00 O ATOM 700 CB ASN A 47 -6.047 -1.287 8.002 1.00 0.00 C ATOM 701 CG ASN A 47 -6.371 -0.956 9.460 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.345 0.188 9.884 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.676 -2.017 10.201 1.00 0.00 N ATOM 0 H ASN A 47 -4.453 -0.015 6.103 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.020 -1.322 8.722 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.520 -0.556 7.346 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.462 -2.262 7.746 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.907 -1.901 11.188 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.679 -2.947 9.783 1.00 0.00 H new ATOM 710 N ILE A 48 -2.918 -2.871 6.928 1.00 0.00 N ATOM 711 CA ILE A 48 -2.451 -4.018 6.168 1.00 0.00 C ATOM 712 C ILE A 48 -3.476 -5.149 6.276 1.00 0.00 C ATOM 713 O ILE A 48 -3.878 -5.726 5.267 1.00 0.00 O ATOM 714 CB ILE A 48 -1.043 -4.419 6.614 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.015 -3.366 6.199 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.679 -5.812 6.095 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.390 -3.759 6.660 1.00 0.00 C ATOM 0 H ILE A 48 -2.192 -2.382 7.453 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.366 -3.765 5.111 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.031 -4.468 7.703 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.026 -3.249 5.115 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.285 -2.401 6.627 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.326 -6.072 6.426 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.389 -6.542 6.483 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.714 -5.815 5.006 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.102 -2.993 6.352 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.404 -3.852 7.746 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.667 -4.713 6.211 1.00 0.00 H new ATOM 729 N GLU A 49 -3.869 -5.432 7.509 1.00 0.00 N ATOM 730 CA GLU A 49 -4.840 -6.483 7.763 1.00 0.00 C ATOM 731 C GLU A 49 -6.020 -6.359 6.797 1.00 0.00 C ATOM 732 O GLU A 49 -6.474 -7.355 6.235 1.00 0.00 O ATOM 733 CB GLU A 49 -5.315 -6.451 9.216 1.00 0.00 C ATOM 734 CG GLU A 49 -5.092 -7.804 9.896 1.00 0.00 C ATOM 735 CD GLU A 49 -6.339 -8.684 9.790 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.799 -8.880 8.644 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.803 -9.140 10.856 1.00 0.00 O ATOM 0 H GLU A 49 -3.533 -4.952 8.344 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.357 -7.446 7.595 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.779 -5.674 9.760 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.373 -6.193 9.251 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.245 -8.311 9.435 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.839 -7.650 10.945 1.00 0.00 H new ATOM 744 N ALA A 50 -6.484 -5.129 6.634 1.00 0.00 N ATOM 745 CA ALA A 50 -7.603 -4.862 5.746 1.00 0.00 C ATOM 746 C ALA A 50 -7.085 -4.699 4.315 1.00 0.00 C ATOM 747 O ALA A 50 -7.506 -5.422 3.413 1.00 0.00 O ATOM 748 CB ALA A 50 -8.361 -3.627 6.236 1.00 0.00 C ATOM 0 H ALA A 50 -6.105 -4.306 7.102 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.304 -5.697 5.750 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.200 -3.427 5.570 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.733 -3.805 7.245 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.691 -2.768 6.243 1.00 0.00 H new ATOM 754 N ALA A 51 -6.181 -3.745 4.153 1.00 0.00 N ATOM 755 CA ALA A 51 -5.601 -3.478 2.847 1.00 0.00 C ATOM 756 C ALA A 51 -5.321 -4.804 2.137 1.00 0.00 C ATOM 757 O ALA A 51 -5.601 -4.946 0.948 1.00 0.00 O ATOM 758 CB ALA A 51 -4.340 -2.627 3.012 1.00 0.00 C ATOM 0 H ALA A 51 -5.835 -3.147 4.904 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.297 -2.913 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.905 -2.427 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.598 -1.684 3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.617 -3.163 3.627 1.00 0.00 H new ATOM 764 N VAL A 52 -4.773 -5.740 2.896 1.00 0.00 N ATOM 765 CA VAL A 52 -4.452 -7.050 2.354 1.00 0.00 C ATOM 766 C VAL A 52 -5.740 -7.738 1.899 1.00 0.00 C ATOM 767 O VAL A 52 -5.813 -8.252 0.784 1.00 0.00 O ATOM 768 CB VAL A 52 -3.671 -7.866 3.386 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.742 -9.362 3.071 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.218 -7.393 3.474 1.00 0.00 C ATOM 0 H VAL A 52 -4.543 -5.618 3.882 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.808 -6.954 1.480 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.135 -7.706 4.359 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.179 -9.919 3.820 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.782 -9.687 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.316 -9.547 2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.685 -7.990 4.215 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.738 -7.508 2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.194 -6.344 3.768 1.00 0.00 H new ATOM 780 N GLN A 53 -6.725 -7.726 2.785 1.00 0.00 N ATOM 781 CA GLN A 53 -8.007 -8.343 2.488 1.00 0.00 C ATOM 782 C GLN A 53 -8.685 -7.622 1.321 1.00 0.00 C ATOM 783 O GLN A 53 -8.826 -8.185 0.237 1.00 0.00 O ATOM 784 CB GLN A 53 -8.909 -8.355 3.724 1.00 0.00 C ATOM 785 CG GLN A 53 -8.710 -9.637 4.535 1.00 0.00 C ATOM 786 CD GLN A 53 -9.951 -10.529 4.462 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.072 -10.095 4.669 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.688 -11.797 4.158 1.00 0.00 N ATOM 0 H GLN A 53 -6.661 -7.299 3.709 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.831 -9.379 2.197 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.689 -7.488 4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -9.952 -8.272 3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.844 -10.180 4.157 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.499 -9.385 5.574 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.726 -12.094 3.997 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.449 -12.473 4.086 1.00 0.00 H new