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 39 HIS :FLIP no HD1:sc= -0.562 F(o=-2.3!,f=-0.56) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 36 GLN : amide:sc= -0.974 K(o=-0.97,f=-4!) USER MOD Single : A 15 THR OG1 : rot -54:sc= 0.204 USER MOD Single : A 16 GLN : amide:sc= -0.0341 X(o=-0.034,f=0) USER MOD Single : A 18 GLN : amide:sc= -6.4! C(o=-6.4!,f=-9.9!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -3.43! (180deg=-4.1!) USER MOD Single : A 24 GLN : amide:sc= -0.6 K(o=-0.6,f=-2.3!) USER MOD Single : A 26 GLN : amide:sc= -0.0377 K(o=-0.038,f=-1.1) USER MOD Single : A 29 THR OG1 : rot -90:sc= 0.00674! USER MOD Single : A 34 MET CE :methyl 143:sc= -2.26 (180deg=-4.45!) USER MOD Single : A 37 CYS SG : rot 121:sc= -2.78 USER MOD Single : A 43 GLN : amide:sc=-0.00421 X(o=-0.0042,f=-0.098) USER MOD Single : A 44 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-4.5!) USER MOD Single : A 45 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.2!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0.056) USER MOD Single : A 53 GLN : amide:sc= -0.0117 X(o=-0.012,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.435 8.413 7.944 1.00 0.00 N ATOM 176 CA THR A 15 7.222 8.141 9.135 1.00 0.00 C ATOM 177 C THR A 15 7.723 6.695 9.125 1.00 0.00 C ATOM 178 O THR A 15 7.128 5.833 8.480 1.00 0.00 O ATOM 179 CB THR A 15 6.363 8.476 10.356 1.00 0.00 C ATOM 180 OG1 THR A 15 5.242 7.604 10.243 1.00 0.00 O ATOM 181 CG2 THR A 15 5.754 9.878 10.276 1.00 0.00 C ATOM 0 HA THR A 15 8.117 8.763 9.167 1.00 0.00 H new ATOM 0 HB THR A 15 6.968 8.394 11.259 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.827 7.717 9.362 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.154 10.065 11.167 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.552 10.618 10.213 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.122 9.950 9.391 1.00 0.00 H new ATOM 189 N GLN A 16 8.813 6.475 9.845 1.00 0.00 N ATOM 190 CA GLN A 16 9.402 5.150 9.927 1.00 0.00 C ATOM 191 C GLN A 16 8.305 4.086 10.007 1.00 0.00 C ATOM 192 O GLN A 16 8.198 3.232 9.128 1.00 0.00 O ATOM 193 CB GLN A 16 10.355 5.045 11.119 1.00 0.00 C ATOM 194 CG GLN A 16 11.802 4.876 10.651 1.00 0.00 C ATOM 195 CD GLN A 16 12.488 6.234 10.490 1.00 0.00 C ATOM 196 OE1 GLN A 16 13.309 6.643 11.294 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.106 6.907 9.408 1.00 0.00 N ATOM 0 H GLN A 16 9.304 7.193 10.377 1.00 0.00 H new ATOM 0 HA GLN A 16 9.985 4.977 9.022 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.271 5.939 11.736 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.070 4.199 11.744 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.352 4.270 11.370 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.821 4.340 9.702 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.413 6.506 8.776 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.506 7.824 9.210 1.00 0.00 H new ATOM 206 N GLU A 17 7.517 4.173 11.069 1.00 0.00 N ATOM 207 CA GLU A 17 6.432 3.228 11.275 1.00 0.00 C ATOM 208 C GLU A 17 5.647 3.031 9.977 1.00 0.00 C ATOM 209 O GLU A 17 5.581 1.921 9.449 1.00 0.00 O ATOM 210 CB GLU A 17 5.512 3.688 12.407 1.00 0.00 C ATOM 211 CG GLU A 17 4.386 2.680 12.643 1.00 0.00 C ATOM 212 CD GLU A 17 3.023 3.375 12.668 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.624 3.802 13.773 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.412 3.465 11.581 1.00 0.00 O ATOM 0 H GLU A 17 7.608 4.883 11.796 1.00 0.00 H new ATOM 0 HA GLU A 17 6.861 2.270 11.567 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.090 3.813 13.322 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.088 4.662 12.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.399 1.925 11.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.550 2.160 13.587 1.00 0.00 H new ATOM 221 N GLN A 18 5.070 4.124 9.499 1.00 0.00 N ATOM 222 CA GLN A 18 4.292 4.085 8.273 1.00 0.00 C ATOM 223 C GLN A 18 5.047 3.311 7.189 1.00 0.00 C ATOM 224 O GLN A 18 4.586 2.265 6.733 1.00 0.00 O ATOM 225 CB GLN A 18 3.946 5.497 7.797 1.00 0.00 C ATOM 226 CG GLN A 18 2.810 6.093 8.631 1.00 0.00 C ATOM 227 CD GLN A 18 1.454 5.549 8.178 1.00 0.00 C ATOM 228 OE1 GLN A 18 1.246 4.354 8.052 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.545 6.491 7.941 1.00 0.00 N ATOM 0 H GLN A 18 5.126 5.042 9.939 1.00 0.00 H new ATOM 0 HA GLN A 18 3.355 3.566 8.477 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.827 6.135 7.868 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.656 5.470 6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.966 5.860 9.684 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.819 7.179 8.541 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.785 7.474 8.066 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.392 6.230 7.634 1.00 0.00 H new ATOM 238 N THR A 19 6.194 3.854 6.809 1.00 0.00 N ATOM 239 CA THR A 19 7.016 3.228 5.789 1.00 0.00 C ATOM 240 C THR A 19 7.051 1.711 5.987 1.00 0.00 C ATOM 241 O THR A 19 6.614 0.958 5.119 1.00 0.00 O ATOM 242 CB THR A 19 8.401 3.878 5.832 1.00 0.00 C ATOM 243 OG1 THR A 19 8.217 5.130 5.178 1.00 0.00 O ATOM 244 CG2 THR A 19 9.419 3.146 4.957 1.00 0.00 C ATOM 0 H THR A 19 6.573 4.721 7.190 1.00 0.00 H new ATOM 0 HA THR A 19 6.598 3.385 4.795 1.00 0.00 H new ATOM 0 HB THR A 19 8.759 3.902 6.861 1.00 0.00 H new ATOM 0 HG1 THR A 19 9.066 5.619 5.163 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.384 3.648 5.024 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.521 2.117 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.079 3.150 3.922 1.00 0.00 H new ATOM 252 N GLU A 20 7.574 1.309 7.136 1.00 0.00 N ATOM 253 CA GLU A 20 7.670 -0.104 7.460 1.00 0.00 C ATOM 254 C GLU A 20 6.407 -0.840 7.010 1.00 0.00 C ATOM 255 O GLU A 20 6.472 -1.737 6.172 1.00 0.00 O ATOM 256 CB GLU A 20 7.920 -0.308 8.956 1.00 0.00 C ATOM 257 CG GLU A 20 9.196 -1.118 9.194 1.00 0.00 C ATOM 258 CD GLU A 20 9.507 -1.225 10.688 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.003 -2.188 11.305 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.243 -0.342 11.179 1.00 0.00 O ATOM 0 H GLU A 20 7.936 1.937 7.854 1.00 0.00 H new ATOM 0 HA GLU A 20 8.521 -0.522 6.922 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.002 0.660 9.450 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.070 -0.823 9.403 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.082 -2.116 8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.032 -0.646 8.678 1.00 0.00 H new ATOM 267 N LYS A 21 5.286 -0.432 7.588 1.00 0.00 N ATOM 268 CA LYS A 21 4.009 -1.042 7.257 1.00 0.00 C ATOM 269 C LYS A 21 3.944 -1.292 5.749 1.00 0.00 C ATOM 270 O LYS A 21 3.638 -2.400 5.312 1.00 0.00 O ATOM 271 CB LYS A 21 2.855 -0.190 7.789 1.00 0.00 C ATOM 272 CG LYS A 21 2.195 -0.855 8.999 1.00 0.00 C ATOM 273 CD LYS A 21 0.741 -0.405 9.147 1.00 0.00 C ATOM 274 CE LYS A 21 -0.026 -1.331 10.093 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.131 -2.690 9.516 1.00 0.00 N ATOM 0 H LYS A 21 5.236 0.313 8.283 1.00 0.00 H new ATOM 0 HA LYS A 21 3.911 -2.011 7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.225 0.796 8.069 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.115 -0.042 7.002 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.235 -1.939 8.889 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.750 -0.606 9.903 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.710 0.616 9.527 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.258 -0.396 8.170 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.481 -1.377 11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.023 -0.929 10.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.855 -3.231 10.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.398 -2.622 8.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.786 -3.174 9.598 1.00 0.00 H new ATOM 289 N LEU A 22 4.237 -0.243 4.994 1.00 0.00 N ATOM 290 CA LEU A 22 4.216 -0.335 3.544 1.00 0.00 C ATOM 291 C LEU A 22 5.021 -1.559 3.103 1.00 0.00 C ATOM 292 O LEU A 22 4.485 -2.459 2.457 1.00 0.00 O ATOM 293 CB LEU A 22 4.696 0.976 2.917 1.00 0.00 C ATOM 294 CG LEU A 22 3.659 1.747 2.099 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.286 2.977 1.439 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.977 0.835 1.078 1.00 0.00 C ATOM 0 H LEU A 22 4.490 0.675 5.359 1.00 0.00 H new ATOM 0 HA LEU A 22 3.196 -0.478 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.057 1.626 3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.548 0.757 2.273 1.00 0.00 H new ATOM 0 HG LEU A 22 2.885 2.104 2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.527 3.507 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.686 3.638 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.091 2.663 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.244 1.408 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.725 0.427 0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.475 0.019 1.597 1.00 0.00 H new ATOM 308 N LEU A 23 6.294 -1.554 3.469 1.00 0.00 N ATOM 309 CA LEU A 23 7.178 -2.652 3.120 1.00 0.00 C ATOM 310 C LEU A 23 6.426 -3.976 3.275 1.00 0.00 C ATOM 311 O LEU A 23 6.421 -4.802 2.364 1.00 0.00 O ATOM 312 CB LEU A 23 8.471 -2.580 3.935 1.00 0.00 C ATOM 313 CG LEU A 23 9.027 -1.177 4.188 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.445 -1.244 4.757 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.958 -0.324 2.920 1.00 0.00 C ATOM 0 H LEU A 23 6.735 -0.806 4.004 1.00 0.00 H new ATOM 0 HA LEU A 23 7.483 -2.578 2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.297 -3.060 4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.234 -3.165 3.421 1.00 0.00 H new ATOM 0 HG LEU A 23 8.402 -0.691 4.938 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.817 -0.234 4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.433 -1.790 5.700 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.097 -1.756 4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.359 0.668 3.127 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.545 -0.796 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.921 -0.236 2.597 1.00 0.00 H new ATOM 327 N GLN A 24 5.809 -4.136 4.437 1.00 0.00 N ATOM 328 CA GLN A 24 5.055 -5.344 4.724 1.00 0.00 C ATOM 329 C GLN A 24 4.043 -5.616 3.609 1.00 0.00 C ATOM 330 O GLN A 24 4.177 -6.587 2.867 1.00 0.00 O ATOM 331 CB GLN A 24 4.361 -5.248 6.084 1.00 0.00 C ATOM 332 CG GLN A 24 5.038 -6.158 7.111 1.00 0.00 C ATOM 333 CD GLN A 24 4.147 -7.352 7.457 1.00 0.00 C ATOM 334 OE1 GLN A 24 2.931 -7.266 7.480 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.819 -8.468 7.725 1.00 0.00 N ATOM 0 H GLN A 24 5.816 -3.449 5.191 1.00 0.00 H new ATOM 0 HA GLN A 24 5.751 -6.181 4.768 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.384 -4.217 6.436 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.312 -5.527 5.981 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.990 -6.513 6.716 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.259 -5.591 8.015 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.838 -8.471 7.688 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.315 -9.321 7.968 1.00 0.00 H new ATOM 344 N PHE A 25 3.052 -4.740 3.527 1.00 0.00 N ATOM 345 CA PHE A 25 2.018 -4.873 2.515 1.00 0.00 C ATOM 346 C PHE A 25 2.628 -5.155 1.141 1.00 0.00 C ATOM 347 O PHE A 25 2.326 -6.174 0.522 1.00 0.00 O ATOM 348 CB PHE A 25 1.269 -3.539 2.463 1.00 0.00 C ATOM 349 CG PHE A 25 0.002 -3.570 1.607 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.090 -4.262 2.032 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.034 -2.906 0.420 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.266 -4.291 1.237 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.210 -2.935 -0.375 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.301 -3.627 0.050 1.00 0.00 C ATOM 0 H PHE A 25 2.943 -3.936 4.145 1.00 0.00 H new ATOM 0 HA PHE A 25 1.357 -5.702 2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.002 -3.244 3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.939 -2.773 2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.062 -4.789 2.974 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.832 -2.357 0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.133 -4.840 1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.238 -2.408 -1.317 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.195 -3.649 -0.555 1.00 0.00 H new ATOM 364 N GLN A 26 3.475 -4.235 0.704 1.00 0.00 N ATOM 365 CA GLN A 26 4.130 -4.373 -0.585 1.00 0.00 C ATOM 366 C GLN A 26 4.584 -5.818 -0.799 1.00 0.00 C ATOM 367 O GLN A 26 4.193 -6.458 -1.774 1.00 0.00 O ATOM 368 CB GLN A 26 5.308 -3.404 -0.708 1.00 0.00 C ATOM 369 CG GLN A 26 5.252 -2.637 -2.031 1.00 0.00 C ATOM 370 CD GLN A 26 6.652 -2.207 -2.475 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.609 -2.242 -1.719 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.717 -1.801 -3.739 1.00 0.00 N ATOM 0 H GLN A 26 3.723 -3.391 1.220 1.00 0.00 H new ATOM 0 HA GLN A 26 3.411 -4.120 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.294 -2.701 0.125 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.246 -3.956 -0.643 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.799 -3.263 -2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.616 -1.759 -1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.877 -1.797 -4.317 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.607 -1.494 -4.131 1.00 0.00 H new ATOM 381 N ASP A 27 5.402 -6.291 0.130 1.00 0.00 N ATOM 382 CA ASP A 27 5.913 -7.649 0.056 1.00 0.00 C ATOM 383 C ASP A 27 4.740 -8.627 -0.033 1.00 0.00 C ATOM 384 O ASP A 27 4.656 -9.419 -0.971 1.00 0.00 O ATOM 385 CB ASP A 27 6.727 -8.000 1.302 1.00 0.00 C ATOM 386 CG ASP A 27 7.930 -8.913 1.054 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.459 -8.859 -0.078 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.293 -9.643 2.000 1.00 0.00 O ATOM 0 H ASP A 27 5.723 -5.758 0.938 1.00 0.00 H new ATOM 0 HA ASP A 27 6.552 -7.721 -0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.080 -7.076 1.759 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.068 -8.481 2.024 1.00 0.00 H new ATOM 393 N LEU A 28 3.862 -8.540 0.955 1.00 0.00 N ATOM 394 CA LEU A 28 2.697 -9.407 1.001 1.00 0.00 C ATOM 395 C LEU A 28 1.975 -9.355 -0.347 1.00 0.00 C ATOM 396 O LEU A 28 1.964 -10.337 -1.088 1.00 0.00 O ATOM 397 CB LEU A 28 1.805 -9.045 2.190 1.00 0.00 C ATOM 398 CG LEU A 28 2.364 -9.382 3.574 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.056 -8.268 4.576 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.854 -10.742 4.055 1.00 0.00 C ATOM 0 H LEU A 28 3.934 -7.882 1.731 1.00 0.00 H new ATOM 0 HA LEU A 28 2.999 -10.442 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.601 -7.975 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.850 -9.556 2.071 1.00 0.00 H new ATOM 0 HG LEU A 28 3.449 -9.454 3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.464 -8.533 5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.507 -7.336 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.977 -8.140 4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.266 -10.957 5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.766 -10.723 4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.166 -11.516 3.354 1.00 0.00 H new ATOM 412 N THR A 29 1.390 -8.199 -0.625 1.00 0.00 N ATOM 413 CA THR A 29 0.668 -8.006 -1.871 1.00 0.00 C ATOM 414 C THR A 29 1.551 -8.381 -3.063 1.00 0.00 C ATOM 415 O THR A 29 1.318 -9.395 -3.718 1.00 0.00 O ATOM 416 CB THR A 29 0.174 -6.558 -1.912 1.00 0.00 C ATOM 417 OG1 THR A 29 1.337 -5.787 -1.623 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.783 -6.233 -0.763 1.00 0.00 C ATOM 0 H THR A 29 1.401 -7.386 -0.008 1.00 0.00 H new ATOM 0 HA THR A 29 -0.200 -8.663 -1.931 1.00 0.00 H new ATOM 0 HB THR A 29 -0.324 -6.371 -2.863 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.410 -5.655 -0.655 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.103 -5.194 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.654 -6.886 -0.819 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.274 -6.387 0.189 1.00 0.00 H new ATOM 426 N GLY A 30 2.546 -7.541 -3.308 1.00 0.00 N ATOM 427 CA GLY A 30 3.465 -7.772 -4.410 1.00 0.00 C ATOM 428 C GLY A 30 3.313 -6.694 -5.485 1.00 0.00 C ATOM 429 O GLY A 30 3.878 -6.813 -6.571 1.00 0.00 O ATOM 0 H GLY A 30 2.736 -6.700 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.490 -7.778 -4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.278 -8.754 -4.845 1.00 0.00 H new ATOM 433 N ILE A 31 2.548 -5.668 -5.145 1.00 0.00 N ATOM 434 CA ILE A 31 2.314 -4.570 -6.068 1.00 0.00 C ATOM 435 C ILE A 31 3.623 -3.810 -6.291 1.00 0.00 C ATOM 436 O ILE A 31 4.282 -3.408 -5.333 1.00 0.00 O ATOM 437 CB ILE A 31 1.167 -3.688 -5.572 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.137 -4.483 -5.481 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.018 -2.440 -6.445 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.994 -3.999 -4.309 1.00 0.00 C ATOM 0 H ILE A 31 2.082 -5.573 -4.243 1.00 0.00 H new ATOM 0 HA ILE A 31 1.996 -4.949 -7.039 1.00 0.00 H new ATOM 0 HB ILE A 31 1.408 -3.349 -4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.695 -4.380 -6.411 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.087 -5.543 -5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.196 -1.830 -6.071 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.942 -1.862 -6.414 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.810 -2.738 -7.473 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.915 -4.581 -4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.442 -4.126 -3.378 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.236 -2.945 -4.446 1.00 0.00 H new ATOM 452 N GLU A 32 3.961 -3.636 -7.560 1.00 0.00 N ATOM 453 CA GLU A 32 5.179 -2.931 -7.921 1.00 0.00 C ATOM 454 C GLU A 32 5.016 -1.430 -7.676 1.00 0.00 C ATOM 455 O GLU A 32 5.947 -0.766 -7.224 1.00 0.00 O ATOM 456 CB GLU A 32 5.564 -3.211 -9.375 1.00 0.00 C ATOM 457 CG GLU A 32 4.512 -2.655 -10.337 1.00 0.00 C ATOM 458 CD GLU A 32 4.688 -3.242 -11.740 1.00 0.00 C ATOM 459 OE1 GLU A 32 4.822 -4.482 -11.823 1.00 0.00 O ATOM 460 OE2 GLU A 32 4.684 -2.437 -12.696 1.00 0.00 O ATOM 0 H GLU A 32 3.412 -3.971 -8.352 1.00 0.00 H new ATOM 0 HA GLU A 32 5.988 -3.296 -7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.533 -2.762 -9.591 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.669 -4.285 -9.527 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.514 -2.887 -9.964 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.592 -1.569 -10.381 1.00 0.00 H new ATOM 467 N SER A 33 3.825 -0.938 -7.985 1.00 0.00 N ATOM 468 CA SER A 33 3.528 0.473 -7.804 1.00 0.00 C ATOM 469 C SER A 33 3.335 0.780 -6.318 1.00 0.00 C ATOM 470 O SER A 33 2.565 0.106 -5.636 1.00 0.00 O ATOM 471 CB SER A 33 2.284 0.880 -8.597 1.00 0.00 C ATOM 472 OG SER A 33 2.598 1.222 -9.944 1.00 0.00 O ATOM 0 H SER A 33 3.054 -1.491 -8.360 1.00 0.00 H new ATOM 0 HA SER A 33 4.371 1.052 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.565 0.061 -8.589 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.805 1.729 -8.110 1.00 0.00 H new ATOM 0 HG SER A 33 1.778 1.474 -10.417 1.00 0.00 H new ATOM 478 N MET A 34 4.047 1.799 -5.860 1.00 0.00 N ATOM 479 CA MET A 34 3.963 2.204 -4.467 1.00 0.00 C ATOM 480 C MET A 34 2.619 2.872 -4.170 1.00 0.00 C ATOM 481 O MET A 34 1.934 2.502 -3.218 1.00 0.00 O ATOM 482 CB MET A 34 5.099 3.179 -4.150 1.00 0.00 C ATOM 483 CG MET A 34 5.462 3.132 -2.664 1.00 0.00 C ATOM 484 SD MET A 34 6.794 1.974 -2.398 1.00 0.00 S ATOM 485 CE MET A 34 6.177 1.119 -0.958 1.00 0.00 C ATOM 0 H MET A 34 4.685 2.356 -6.429 1.00 0.00 H new ATOM 0 HA MET A 34 4.051 1.314 -3.843 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.974 2.931 -4.750 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.802 4.191 -4.424 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.757 4.124 -2.322 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.591 2.839 -2.077 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.439 0.063 -1.022 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.622 1.550 -0.061 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.093 1.222 -0.911 1.00 0.00 H new ATOM 495 N ASP A 35 2.281 3.845 -5.004 1.00 0.00 N ATOM 496 CA ASP A 35 1.031 4.568 -4.842 1.00 0.00 C ATOM 497 C ASP A 35 -0.110 3.568 -4.643 1.00 0.00 C ATOM 498 O ASP A 35 -0.951 3.748 -3.764 1.00 0.00 O ATOM 499 CB ASP A 35 0.714 5.405 -6.084 1.00 0.00 C ATOM 500 CG ASP A 35 1.512 6.705 -6.208 1.00 0.00 C ATOM 501 OD1 ASP A 35 2.685 6.694 -5.777 1.00 0.00 O ATOM 502 OD2 ASP A 35 0.930 7.680 -6.731 1.00 0.00 O ATOM 0 H ASP A 35 2.851 4.149 -5.793 1.00 0.00 H new ATOM 0 HA ASP A 35 1.132 5.226 -3.979 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.898 4.797 -6.970 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.349 5.648 -6.079 1.00 0.00 H new ATOM 507 N GLN A 36 -0.101 2.536 -5.473 1.00 0.00 N ATOM 508 CA GLN A 36 -1.124 1.507 -5.400 1.00 0.00 C ATOM 509 C GLN A 36 -1.137 0.871 -4.008 1.00 0.00 C ATOM 510 O GLN A 36 -2.200 0.542 -3.482 1.00 0.00 O ATOM 511 CB GLN A 36 -0.917 0.449 -6.485 1.00 0.00 C ATOM 512 CG GLN A 36 -1.274 1.002 -7.866 1.00 0.00 C ATOM 513 CD GLN A 36 -1.142 -0.079 -8.940 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.312 -0.007 -9.831 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.005 -1.082 -8.807 1.00 0.00 N ATOM 0 H GLN A 36 0.599 2.390 -6.200 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.094 1.973 -5.575 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.121 0.116 -6.480 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.533 -0.424 -6.269 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.294 1.386 -7.855 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.620 1.840 -8.106 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.674 -1.080 -8.037 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.998 -1.853 -9.475 1.00 0.00 H new ATOM 524 N CYS A 37 0.055 0.716 -3.452 1.00 0.00 N ATOM 525 CA CYS A 37 0.194 0.125 -2.132 1.00 0.00 C ATOM 526 C CYS A 37 -0.407 1.090 -1.108 1.00 0.00 C ATOM 527 O CYS A 37 -1.489 0.843 -0.577 1.00 0.00 O ATOM 528 CB CYS A 37 1.652 -0.210 -1.812 1.00 0.00 C ATOM 529 SG CYS A 37 2.095 -1.831 -2.536 1.00 0.00 S ATOM 0 H CYS A 37 0.934 0.989 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.344 -0.822 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.307 0.566 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.800 -0.232 -0.732 1.00 0.00 H new ATOM 0 HG CYS A 37 3.087 -1.681 -3.362 1.00 0.00 H new ATOM 535 N ARG A 38 0.320 2.169 -0.860 1.00 0.00 N ATOM 536 CA ARG A 38 -0.128 3.172 0.091 1.00 0.00 C ATOM 537 C ARG A 38 -1.609 3.486 -0.127 1.00 0.00 C ATOM 538 O ARG A 38 -2.331 3.783 0.823 1.00 0.00 O ATOM 539 CB ARG A 38 0.685 4.461 -0.044 1.00 0.00 C ATOM 540 CG ARG A 38 0.440 5.391 1.145 1.00 0.00 C ATOM 541 CD ARG A 38 0.281 6.842 0.684 1.00 0.00 C ATOM 542 NE ARG A 38 1.471 7.630 1.074 1.00 0.00 N ATOM 543 CZ ARG A 38 1.805 8.807 0.527 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.040 9.339 -0.436 1.00 0.00 N ATOM 545 NH2 ARG A 38 2.903 9.452 0.944 1.00 0.00 N ATOM 0 H ARG A 38 1.217 2.371 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 38 0.017 2.768 1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.746 4.221 -0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.416 4.970 -0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.456 5.075 1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.272 5.318 1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.150 6.876 -0.398 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.615 7.277 1.127 1.00 0.00 H new ATOM 0 HE ARG A 38 2.075 7.254 1.805 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.204 8.848 -0.752 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.294 10.235 -0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.485 9.047 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.157 10.348 0.528 1.00 0.00 H new ATOM 559 N HIS A 39 -2.018 3.410 -1.385 1.00 0.00 N ATOM 560 CA HIS A 39 -3.401 3.682 -1.740 1.00 0.00 C ATOM 561 C HIS A 39 -4.325 2.739 -0.967 1.00 0.00 C ATOM 562 O HIS A 39 -5.130 3.183 -0.151 1.00 0.00 O ATOM 563 CB HIS A 39 -3.600 3.598 -3.255 1.00 0.00 C ATOM 564 CG HIS A 39 -5.046 3.503 -3.680 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.993 2.558 -3.417 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -5.658 4.459 -4.472 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.122 2.917 -4.014 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -6.916 4.095 -4.669 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.416 3.164 -2.171 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.659 4.702 -1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.152 4.477 -3.719 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.063 2.729 -3.634 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.189 5.350 -4.863 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.051 2.367 -3.986 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.609 4.606 -5.215 1.00 0.00 H new ATOM 576 N THR A 40 -4.177 1.453 -1.253 1.00 0.00 N ATOM 577 CA THR A 40 -4.988 0.443 -0.595 1.00 0.00 C ATOM 578 C THR A 40 -4.917 0.608 0.925 1.00 0.00 C ATOM 579 O THR A 40 -5.916 0.429 1.620 1.00 0.00 O ATOM 580 CB THR A 40 -4.518 -0.930 -1.079 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.207 -1.118 -2.312 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.025 -2.069 -0.192 1.00 0.00 C ATOM 0 H THR A 40 -3.508 1.088 -1.931 1.00 0.00 H new ATOM 0 HA THR A 40 -6.041 0.552 -0.854 1.00 0.00 H new ATOM 0 HB THR A 40 -3.429 -0.951 -1.109 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.959 -1.985 -2.696 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.663 -3.021 -0.580 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.659 -1.929 0.825 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.115 -2.070 -0.188 1.00 0.00 H new ATOM 590 N LEU A 41 -3.727 0.949 1.396 1.00 0.00 N ATOM 591 CA LEU A 41 -3.512 1.141 2.820 1.00 0.00 C ATOM 592 C LEU A 41 -4.272 2.386 3.283 1.00 0.00 C ATOM 593 O LEU A 41 -5.241 2.282 4.034 1.00 0.00 O ATOM 594 CB LEU A 41 -2.016 1.182 3.136 1.00 0.00 C ATOM 595 CG LEU A 41 -1.322 -0.175 3.271 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.164 -0.068 2.922 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.542 -0.768 4.664 1.00 0.00 C ATOM 0 H LEU A 41 -2.901 1.097 0.816 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.910 0.296 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.514 1.748 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.876 1.734 4.066 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.773 -0.861 2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.634 -1.046 3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.272 0.279 1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.646 0.639 3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.038 -1.732 4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.135 -0.092 5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.610 -0.903 4.837 1.00 0.00 H new ATOM 609 N GLU A 42 -3.804 3.534 2.815 1.00 0.00 N ATOM 610 CA GLU A 42 -4.428 4.797 3.172 1.00 0.00 C ATOM 611 C GLU A 42 -5.950 4.648 3.198 1.00 0.00 C ATOM 612 O GLU A 42 -6.605 5.089 4.141 1.00 0.00 O ATOM 613 CB GLU A 42 -4.001 5.909 2.212 1.00 0.00 C ATOM 614 CG GLU A 42 -2.868 6.745 2.810 1.00 0.00 C ATOM 615 CD GLU A 42 -3.384 7.641 3.938 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.720 7.077 5.002 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.430 8.869 3.711 1.00 0.00 O ATOM 0 H GLU A 42 -3.001 3.616 2.192 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.094 5.077 4.171 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.677 5.474 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.854 6.551 1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.088 6.086 3.192 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.414 7.359 2.032 1.00 0.00 H new ATOM 624 N GLN A 43 -6.470 4.026 2.149 1.00 0.00 N ATOM 625 CA GLN A 43 -7.903 3.815 2.040 1.00 0.00 C ATOM 626 C GLN A 43 -8.446 3.179 3.322 1.00 0.00 C ATOM 627 O GLN A 43 -9.260 3.781 4.020 1.00 0.00 O ATOM 628 CB GLN A 43 -8.239 2.957 0.818 1.00 0.00 C ATOM 629 CG GLN A 43 -8.655 3.829 -0.367 1.00 0.00 C ATOM 630 CD GLN A 43 -9.948 3.312 -1.002 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.131 2.126 -1.220 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.831 4.265 -1.285 1.00 0.00 N ATOM 0 H GLN A 43 -5.924 3.662 1.368 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.384 4.784 1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.374 2.354 0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.044 2.265 1.065 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.795 4.858 -0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.859 3.840 -1.112 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.614 5.240 -1.076 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.725 4.021 -1.711 1.00 0.00 H new ATOM 641 N HIS A 44 -7.972 1.972 3.592 1.00 0.00 N ATOM 642 CA HIS A 44 -8.400 1.249 4.778 1.00 0.00 C ATOM 643 C HIS A 44 -7.879 1.960 6.028 1.00 0.00 C ATOM 644 O HIS A 44 -8.268 1.624 7.145 1.00 0.00 O ATOM 645 CB HIS A 44 -7.966 -0.217 4.706 1.00 0.00 C ATOM 646 CG HIS A 44 -9.040 -1.151 4.200 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.116 -1.545 4.976 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.191 -1.763 2.991 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.875 -2.358 4.255 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.299 -2.493 3.026 1.00 0.00 N ATOM 0 H HIS A 44 -7.296 1.476 3.011 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.489 1.244 4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.094 -0.296 4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.654 -0.542 5.698 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.522 -1.670 2.148 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.789 -2.831 4.583 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.660 -3.061 2.260 1.00 0.00 H new ATOM 658 N ASN A 45 -7.008 2.931 5.798 1.00 0.00 N ATOM 659 CA ASN A 45 -6.430 3.693 6.892 1.00 0.00 C ATOM 660 C ASN A 45 -5.191 2.965 7.416 1.00 0.00 C ATOM 661 O ASN A 45 -5.114 2.635 8.599 1.00 0.00 O ATOM 662 CB ASN A 45 -7.421 3.834 8.049 1.00 0.00 C ATOM 663 CG ASN A 45 -7.161 5.117 8.841 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.781 6.143 8.303 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.388 5.001 10.147 1.00 0.00 N ATOM 0 H ASN A 45 -6.688 3.208 4.870 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.173 4.683 6.515 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.440 3.842 7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.339 2.971 8.710 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.245 5.802 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.705 4.112 10.532 1.00 0.00 H new ATOM 672 N TRP A 46 -4.251 2.736 6.511 1.00 0.00 N ATOM 673 CA TRP A 46 -3.019 2.053 6.867 1.00 0.00 C ATOM 674 C TRP A 46 -3.383 0.838 7.723 1.00 0.00 C ATOM 675 O TRP A 46 -2.918 0.711 8.855 1.00 0.00 O ATOM 676 CB TRP A 46 -2.046 3.006 7.565 1.00 0.00 C ATOM 677 CG TRP A 46 -1.483 4.098 6.653 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.031 5.283 6.350 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.233 4.058 5.933 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.229 6.006 5.491 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.100 5.238 5.230 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.753 3.057 5.879 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.005 5.528 4.421 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.852 3.363 5.066 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.000 4.546 4.352 1.00 0.00 C ATOM 0 H TRP A 46 -4.318 3.012 5.531 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.498 1.707 5.974 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.555 3.476 8.406 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.218 2.427 7.976 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.981 5.629 6.730 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.428 6.934 5.116 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.670 2.127 6.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.085 6.459 3.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.639 2.628 4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.879 4.707 3.746 1.00 0.00 H new ATOM 696 N ASN A 47 -4.210 -0.023 7.150 1.00 0.00 N ATOM 697 CA ASN A 47 -4.641 -1.223 7.846 1.00 0.00 C ATOM 698 C ASN A 47 -4.305 -2.450 6.996 1.00 0.00 C ATOM 699 O ASN A 47 -5.189 -3.046 6.383 1.00 0.00 O ATOM 700 CB ASN A 47 -6.153 -1.211 8.081 1.00 0.00 C ATOM 701 CG ASN A 47 -6.480 -0.842 9.530 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.662 0.313 9.877 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.545 -1.885 10.352 1.00 0.00 N ATOM 0 H ASN A 47 -4.593 0.086 6.211 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.127 -1.258 8.806 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.624 -0.497 7.405 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.568 -2.192 7.849 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.758 -1.744 11.339 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.382 -2.827 9.995 1.00 0.00 H new ATOM 710 N ILE A 48 -3.025 -2.790 6.985 1.00 0.00 N ATOM 711 CA ILE A 48 -2.561 -3.934 6.220 1.00 0.00 C ATOM 712 C ILE A 48 -3.579 -5.070 6.340 1.00 0.00 C ATOM 713 O ILE A 48 -4.018 -5.625 5.334 1.00 0.00 O ATOM 714 CB ILE A 48 -1.146 -4.329 6.650 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.132 -3.256 6.249 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.771 -5.707 6.102 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.251 -3.568 6.824 1.00 0.00 C ATOM 0 H ILE A 48 -2.294 -2.293 7.494 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.489 -3.680 5.162 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.126 -4.400 7.738 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.073 -3.194 5.162 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.467 -2.282 6.606 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.239 -5.963 6.422 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.471 -6.452 6.480 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.813 -5.689 5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.953 -2.790 6.524 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.193 -3.605 7.912 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.593 -4.531 6.446 1.00 0.00 H new ATOM 729 N GLU A 49 -3.926 -5.382 7.580 1.00 0.00 N ATOM 730 CA GLU A 49 -4.885 -6.441 7.845 1.00 0.00 C ATOM 731 C GLU A 49 -6.081 -6.323 6.898 1.00 0.00 C ATOM 732 O GLU A 49 -6.532 -7.319 6.335 1.00 0.00 O ATOM 733 CB GLU A 49 -5.338 -6.417 9.306 1.00 0.00 C ATOM 734 CG GLU A 49 -5.042 -7.751 9.994 1.00 0.00 C ATOM 735 CD GLU A 49 -5.858 -7.899 11.280 1.00 0.00 C ATOM 736 OE1 GLU A 49 -5.784 -6.966 12.109 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.536 -8.941 11.405 1.00 0.00 O ATOM 0 H GLU A 49 -3.560 -4.920 8.412 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.398 -7.399 7.666 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.830 -5.611 9.835 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.406 -6.207 9.356 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.273 -8.573 9.316 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.979 -7.817 10.224 1.00 0.00 H new ATOM 744 N ALA A 50 -6.561 -5.097 6.752 1.00 0.00 N ATOM 745 CA ALA A 50 -7.696 -4.836 5.883 1.00 0.00 C ATOM 746 C ALA A 50 -7.203 -4.661 4.446 1.00 0.00 C ATOM 747 O ALA A 50 -7.635 -5.380 3.546 1.00 0.00 O ATOM 748 CB ALA A 50 -8.457 -3.610 6.391 1.00 0.00 C ATOM 0 H ALA A 50 -6.185 -4.273 7.221 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.389 -5.678 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.308 -3.414 5.739 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.812 -3.796 7.405 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.794 -2.745 6.392 1.00 0.00 H new ATOM 754 N ALA A 51 -6.304 -3.703 4.274 1.00 0.00 N ATOM 755 CA ALA A 51 -5.747 -3.425 2.961 1.00 0.00 C ATOM 756 C ALA A 51 -5.457 -4.745 2.245 1.00 0.00 C ATOM 757 O ALA A 51 -5.793 -4.907 1.073 1.00 0.00 O ATOM 758 CB ALA A 51 -4.497 -2.555 3.111 1.00 0.00 C ATOM 0 H ALA A 51 -5.947 -3.109 5.023 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.459 -2.869 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.079 -2.346 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.763 -1.617 3.599 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.758 -3.081 3.715 1.00 0.00 H new ATOM 764 N VAL A 52 -4.836 -5.656 2.980 1.00 0.00 N ATOM 765 CA VAL A 52 -4.496 -6.957 2.430 1.00 0.00 C ATOM 766 C VAL A 52 -5.764 -7.628 1.898 1.00 0.00 C ATOM 767 O VAL A 52 -5.799 -8.079 0.754 1.00 0.00 O ATOM 768 CB VAL A 52 -3.772 -7.798 3.484 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.847 -9.288 3.142 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.320 -7.344 3.644 1.00 0.00 C ATOM 0 H VAL A 52 -4.559 -5.519 3.952 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.808 -6.849 1.591 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.277 -7.648 4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.325 -9.863 3.906 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.891 -9.600 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.379 -9.463 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.828 -7.958 4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.798 -7.451 2.693 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.298 -6.299 3.955 1.00 0.00 H new ATOM 780 N GLN A 53 -6.776 -7.672 2.753 1.00 0.00 N ATOM 781 CA GLN A 53 -8.042 -8.280 2.384 1.00 0.00 C ATOM 782 C GLN A 53 -8.607 -7.609 1.130 1.00 0.00 C ATOM 783 O GLN A 53 -8.830 -8.268 0.116 1.00 0.00 O ATOM 784 CB GLN A 53 -9.042 -8.210 3.540 1.00 0.00 C ATOM 785 CG GLN A 53 -9.003 -9.492 4.376 1.00 0.00 C ATOM 786 CD GLN A 53 -10.353 -10.211 4.338 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.379 -9.682 4.732 1.00 0.00 O ATOM 788 NE2 GLN A 53 -10.295 -11.445 3.844 1.00 0.00 N ATOM 0 H GLN A 53 -6.744 -7.296 3.701 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.866 -9.333 2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.813 -7.352 4.172 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.047 -8.058 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.224 -10.154 3.998 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.744 -9.251 5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -9.403 -11.828 3.532 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.143 -12.008 3.778 1.00 0.00 H new