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= -0.448 F(o=-2,f=-0.45) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 43 GLN : amide:sc= 0 K(o=-0.45,f=-1.3) USER MOD Set 2.1: A 15 THR OG1 : rot -77:sc= 0.992 USER MOD Set 2.2: A 18 GLN : amide:sc= 1.18 X(o=2.2,f=2.2) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -1.79 K(o=-1.8,f=-6.4!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -97:sc= 1.07 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -117:sc= -0.411 (180deg=-2.33!) USER MOD Single : A 36 GLN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 37 CYS SG : rot -69:sc= -0.55 USER MOD Single : A 44 HIS : no HD1:sc= -5.47! C(o=-5.5!,f=-6.7!) USER MOD Single : A 45 ASN : amide:sc= -0.0219 K(o=-0.022,f=-0.87) USER MOD Single : A 47 ASN : amide:sc= -0.199 K(o=-0.2,f=-1.8!) USER MOD Single : A 53 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.122 8.722 7.826 1.00 0.00 N ATOM 176 CA THR A 15 6.976 8.433 8.966 1.00 0.00 C ATOM 177 C THR A 15 7.545 7.017 8.860 1.00 0.00 C ATOM 178 O THR A 15 7.000 6.177 8.146 1.00 0.00 O ATOM 179 CB THR A 15 6.161 8.667 10.239 1.00 0.00 C ATOM 180 OG1 THR A 15 5.039 7.800 10.097 1.00 0.00 O ATOM 181 CG2 THR A 15 5.546 10.067 10.292 1.00 0.00 C ATOM 0 HA THR A 15 7.841 9.096 8.991 1.00 0.00 H new ATOM 0 HB THR A 15 6.799 8.518 11.110 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.401 8.192 9.464 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.978 10.180 11.216 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.339 10.814 10.259 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.882 10.205 9.439 1.00 0.00 H new ATOM 189 N GLN A 16 8.634 6.796 9.581 1.00 0.00 N ATOM 190 CA GLN A 16 9.283 5.496 9.577 1.00 0.00 C ATOM 191 C GLN A 16 8.247 4.385 9.762 1.00 0.00 C ATOM 192 O GLN A 16 8.122 3.502 8.915 1.00 0.00 O ATOM 193 CB GLN A 16 10.366 5.420 10.656 1.00 0.00 C ATOM 194 CG GLN A 16 11.744 5.741 10.073 1.00 0.00 C ATOM 195 CD GLN A 16 12.824 4.861 10.704 1.00 0.00 C ATOM 196 OE1 GLN A 16 13.167 4.992 11.868 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.341 3.960 9.874 1.00 0.00 N ATOM 0 H GLN A 16 9.083 7.495 10.172 1.00 0.00 H new ATOM 0 HA GLN A 16 9.768 5.357 8.611 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.135 6.120 11.459 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.377 4.423 11.096 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.731 5.589 8.994 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.980 6.791 10.244 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.009 3.903 8.911 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.070 3.325 10.200 1.00 0.00 H new ATOM 206 N GLU A 17 7.531 4.466 10.874 1.00 0.00 N ATOM 207 CA GLU A 17 6.510 3.478 11.180 1.00 0.00 C ATOM 208 C GLU A 17 5.685 3.164 9.931 1.00 0.00 C ATOM 209 O GLU A 17 5.685 2.031 9.451 1.00 0.00 O ATOM 210 CB GLU A 17 5.614 3.953 12.325 1.00 0.00 C ATOM 211 CG GLU A 17 5.190 2.781 13.212 1.00 0.00 C ATOM 212 CD GLU A 17 4.268 3.252 14.339 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.198 3.804 14.004 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.655 3.049 15.510 1.00 0.00 O ATOM 0 H GLU A 17 7.638 5.200 11.574 1.00 0.00 H new ATOM 0 HA GLU A 17 7.003 2.562 11.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.145 4.693 12.924 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.730 4.445 11.920 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.679 2.030 12.609 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.073 2.303 13.636 1.00 0.00 H new ATOM 221 N GLN A 18 5.000 4.186 9.440 1.00 0.00 N ATOM 222 CA GLN A 18 4.172 4.033 8.256 1.00 0.00 C ATOM 223 C GLN A 18 4.949 3.312 7.154 1.00 0.00 C ATOM 224 O GLN A 18 4.552 2.235 6.712 1.00 0.00 O ATOM 225 CB GLN A 18 3.658 5.389 7.767 1.00 0.00 C ATOM 226 CG GLN A 18 2.429 5.830 8.565 1.00 0.00 C ATOM 227 CD GLN A 18 2.063 7.282 8.250 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.720 8.220 8.670 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.980 7.414 7.489 1.00 0.00 N ATOM 0 H GLN A 18 5.001 5.124 9.841 1.00 0.00 H new ATOM 0 HA GLN A 18 3.306 3.426 8.519 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.446 6.136 7.863 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.405 5.326 6.709 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.586 5.180 8.331 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.626 5.724 9.632 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.476 6.586 7.171 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.654 8.343 7.223 1.00 0.00 H new ATOM 238 N THR A 19 6.044 3.934 6.741 1.00 0.00 N ATOM 239 CA THR A 19 6.881 3.365 5.699 1.00 0.00 C ATOM 240 C THR A 19 6.994 1.849 5.874 1.00 0.00 C ATOM 241 O THR A 19 6.598 1.087 4.994 1.00 0.00 O ATOM 242 CB THR A 19 8.231 4.083 5.732 1.00 0.00 C ATOM 243 OG1 THR A 19 7.982 5.323 5.075 1.00 0.00 O ATOM 244 CG2 THR A 19 9.280 3.399 4.852 1.00 0.00 C ATOM 0 H THR A 19 6.371 4.827 7.110 1.00 0.00 H new ATOM 0 HA THR A 19 6.441 3.515 4.713 1.00 0.00 H new ATOM 0 HB THR A 19 8.592 4.128 6.759 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.806 5.853 5.054 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.219 3.949 4.912 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.435 2.377 5.198 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.934 3.383 3.819 1.00 0.00 H new ATOM 252 N GLU A 20 7.537 1.457 7.018 1.00 0.00 N ATOM 253 CA GLU A 20 7.707 0.046 7.320 1.00 0.00 C ATOM 254 C GLU A 20 6.469 -0.742 6.889 1.00 0.00 C ATOM 255 O GLU A 20 6.558 -1.631 6.043 1.00 0.00 O ATOM 256 CB GLU A 20 8.001 -0.164 8.807 1.00 0.00 C ATOM 257 CG GLU A 20 9.275 -0.988 9.003 1.00 0.00 C ATOM 258 CD GLU A 20 9.379 -1.504 10.439 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.741 -2.543 10.716 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.094 -0.849 11.227 1.00 0.00 O ATOM 0 H GLU A 20 7.865 2.092 7.746 1.00 0.00 H new ATOM 0 HA GLU A 20 8.564 -0.326 6.758 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.109 0.802 9.300 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.160 -0.671 9.280 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.279 -1.829 8.310 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.147 -0.377 8.768 1.00 0.00 H new ATOM 267 N LYS A 21 5.342 -0.389 7.491 1.00 0.00 N ATOM 268 CA LYS A 21 4.088 -1.053 7.180 1.00 0.00 C ATOM 269 C LYS A 21 4.001 -1.289 5.670 1.00 0.00 C ATOM 270 O LYS A 21 3.722 -2.402 5.228 1.00 0.00 O ATOM 271 CB LYS A 21 2.908 -0.261 7.746 1.00 0.00 C ATOM 272 CG LYS A 21 2.325 -0.953 8.981 1.00 0.00 C ATOM 273 CD LYS A 21 0.865 -0.551 9.197 1.00 0.00 C ATOM 274 CE LYS A 21 0.164 -1.523 10.147 1.00 0.00 C ATOM 275 NZ LYS A 21 0.403 -1.136 11.555 1.00 0.00 N ATOM 0 H LYS A 21 5.272 0.348 8.192 1.00 0.00 H new ATOM 0 HA LYS A 21 4.046 -2.031 7.659 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.233 0.746 8.008 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.136 -0.158 6.984 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.394 -2.034 8.863 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.912 -0.690 9.861 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.819 0.459 9.605 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.344 -0.533 8.240 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.907 -1.531 9.943 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.529 -2.536 9.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.080 -1.807 12.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.424 -1.151 11.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.033 -0.178 11.719 1.00 0.00 H new ATOM 289 N LEU A 22 4.247 -0.224 4.922 1.00 0.00 N ATOM 290 CA LEU A 22 4.200 -0.301 3.472 1.00 0.00 C ATOM 291 C LEU A 22 5.029 -1.499 3.002 1.00 0.00 C ATOM 292 O LEU A 22 4.508 -2.401 2.349 1.00 0.00 O ATOM 293 CB LEU A 22 4.633 1.028 2.850 1.00 0.00 C ATOM 294 CG LEU A 22 3.579 1.749 2.007 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.193 2.933 1.257 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.873 0.775 1.062 1.00 0.00 C ATOM 0 H LEU A 22 4.480 0.697 5.293 1.00 0.00 H new ATOM 0 HA LEU A 22 3.178 -0.467 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.948 1.696 3.652 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.507 0.846 2.225 1.00 0.00 H new ATOM 0 HG LEU A 22 2.821 2.152 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.423 3.428 0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.611 3.640 1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.983 2.575 0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.129 1.313 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.605 0.322 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.381 -0.005 1.644 1.00 0.00 H new ATOM 308 N LEU A 23 6.306 -1.468 3.354 1.00 0.00 N ATOM 309 CA LEU A 23 7.212 -2.540 2.977 1.00 0.00 C ATOM 310 C LEU A 23 6.499 -3.884 3.135 1.00 0.00 C ATOM 311 O LEU A 23 6.433 -4.670 2.191 1.00 0.00 O ATOM 312 CB LEU A 23 8.518 -2.440 3.768 1.00 0.00 C ATOM 313 CG LEU A 23 9.049 -1.026 4.011 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.481 -1.062 4.548 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.932 -0.171 2.747 1.00 0.00 C ATOM 0 H LEU A 23 6.735 -0.718 3.896 1.00 0.00 H new ATOM 0 HA LEU A 23 7.493 -2.450 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.372 -2.923 4.734 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.284 -3.008 3.240 1.00 0.00 H new ATOM 0 HG LEU A 23 8.430 -0.556 4.776 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.834 -0.044 4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.503 -1.610 5.490 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.128 -1.558 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.316 0.829 2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.510 -0.628 1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.886 -0.104 2.448 1.00 0.00 H new ATOM 327 N GLN A 24 5.982 -4.107 4.335 1.00 0.00 N ATOM 328 CA GLN A 24 5.277 -5.342 4.628 1.00 0.00 C ATOM 329 C GLN A 24 4.222 -5.619 3.554 1.00 0.00 C ATOM 330 O GLN A 24 4.350 -6.569 2.784 1.00 0.00 O ATOM 331 CB GLN A 24 4.642 -5.294 6.020 1.00 0.00 C ATOM 332 CG GLN A 24 5.410 -6.181 7.003 1.00 0.00 C ATOM 333 CD GLN A 24 5.480 -7.624 6.500 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.648 -8.083 5.734 1.00 0.00 O ATOM 335 NE2 GLN A 24 6.515 -8.312 6.972 1.00 0.00 N ATOM 0 H GLN A 24 6.038 -3.452 5.115 1.00 0.00 H new ATOM 0 HA GLN A 24 5.998 -6.159 4.621 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.631 -4.266 6.384 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.604 -5.623 5.962 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.418 -5.790 7.139 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.924 -6.155 7.978 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.175 -7.867 7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.649 -9.285 6.696 1.00 0.00 H new ATOM 344 N PHE A 25 3.203 -4.772 3.539 1.00 0.00 N ATOM 345 CA PHE A 25 2.128 -4.913 2.572 1.00 0.00 C ATOM 346 C PHE A 25 2.681 -5.149 1.166 1.00 0.00 C ATOM 347 O PHE A 25 2.215 -6.035 0.451 1.00 0.00 O ATOM 348 CB PHE A 25 1.340 -3.602 2.584 1.00 0.00 C ATOM 349 CG PHE A 25 0.077 -3.626 1.721 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.016 -4.321 2.136 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.047 -2.953 0.540 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.189 -4.344 1.335 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.125 -2.976 -0.261 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.218 -3.671 0.154 1.00 0.00 C ATOM 0 H PHE A 25 3.099 -3.986 4.181 1.00 0.00 H new ATOM 0 HA PHE A 25 1.502 -5.766 2.834 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.061 -3.367 3.611 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.989 -2.797 2.238 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.992 -4.855 3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.915 -2.401 0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.057 -4.896 1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.149 -2.442 -1.199 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.110 -3.688 -0.455 1.00 0.00 H new ATOM 364 N GLN A 26 3.668 -4.339 0.810 1.00 0.00 N ATOM 365 CA GLN A 26 4.291 -4.449 -0.499 1.00 0.00 C ATOM 366 C GLN A 26 4.777 -5.880 -0.738 1.00 0.00 C ATOM 367 O GLN A 26 4.577 -6.435 -1.817 1.00 0.00 O ATOM 368 CB GLN A 26 5.439 -3.448 -0.645 1.00 0.00 C ATOM 369 CG GLN A 26 6.438 -3.911 -1.707 1.00 0.00 C ATOM 370 CD GLN A 26 7.309 -2.747 -2.185 1.00 0.00 C ATOM 371 OE1 GLN A 26 8.351 -2.448 -1.625 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.826 -2.111 -3.248 1.00 0.00 N ATOM 0 H GLN A 26 4.051 -3.604 1.405 1.00 0.00 H new ATOM 0 HA GLN A 26 3.545 -4.209 -1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.041 -2.470 -0.916 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.948 -3.331 0.312 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.070 -4.699 -1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.902 -4.340 -2.553 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.947 -2.414 -3.668 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.334 -1.320 -3.644 1.00 0.00 H new ATOM 381 N ASP A 27 5.406 -6.436 0.287 1.00 0.00 N ATOM 382 CA ASP A 27 5.922 -7.791 0.202 1.00 0.00 C ATOM 383 C ASP A 27 4.752 -8.775 0.146 1.00 0.00 C ATOM 384 O ASP A 27 4.736 -9.679 -0.688 1.00 0.00 O ATOM 385 CB ASP A 27 6.771 -8.135 1.428 1.00 0.00 C ATOM 386 CG ASP A 27 7.966 -9.050 1.151 1.00 0.00 C ATOM 387 OD1 ASP A 27 7.733 -10.274 1.053 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.085 -8.504 1.045 1.00 0.00 O ATOM 0 H ASP A 27 5.570 -5.972 1.181 1.00 0.00 H new ATOM 0 HA ASP A 27 6.538 -7.862 -0.695 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.137 -7.208 1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.132 -8.612 2.171 1.00 0.00 H new ATOM 393 N LEU A 28 3.802 -8.567 1.045 1.00 0.00 N ATOM 394 CA LEU A 28 2.630 -9.424 1.108 1.00 0.00 C ATOM 395 C LEU A 28 1.924 -9.416 -0.248 1.00 0.00 C ATOM 396 O LEU A 28 1.881 -10.435 -0.937 1.00 0.00 O ATOM 397 CB LEU A 28 1.728 -9.014 2.274 1.00 0.00 C ATOM 398 CG LEU A 28 2.300 -9.238 3.676 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.000 -8.046 4.587 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.797 -10.555 4.270 1.00 0.00 C ATOM 0 H LEU A 28 3.820 -7.817 1.736 1.00 0.00 H new ATOM 0 HA LEU A 28 2.922 -10.455 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.487 -7.956 2.166 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.791 -9.565 2.193 1.00 0.00 H new ATOM 0 HG LEU A 28 3.384 -9.316 3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.417 -8.231 5.577 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.447 -7.145 4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.921 -7.912 4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.219 -10.689 5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.709 -10.532 4.336 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.104 -11.383 3.631 1.00 0.00 H new ATOM 412 N THR A 29 1.386 -8.255 -0.593 1.00 0.00 N ATOM 413 CA THR A 29 0.683 -8.100 -1.855 1.00 0.00 C ATOM 414 C THR A 29 1.602 -8.459 -3.024 1.00 0.00 C ATOM 415 O THR A 29 1.395 -9.471 -3.693 1.00 0.00 O ATOM 416 CB THR A 29 0.143 -6.671 -1.923 1.00 0.00 C ATOM 417 OG1 THR A 29 1.299 -5.854 -1.758 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.736 -6.319 -0.722 1.00 0.00 C ATOM 0 H THR A 29 1.423 -7.412 -0.020 1.00 0.00 H new ATOM 0 HA THR A 29 -0.162 -8.785 -1.924 1.00 0.00 H new ATOM 0 HB THR A 29 -0.430 -6.544 -2.842 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.374 -5.578 -0.821 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.093 -5.294 -0.820 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.588 -6.998 -0.683 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.154 -6.414 0.195 1.00 0.00 H new ATOM 426 N GLY A 30 2.598 -7.611 -3.235 1.00 0.00 N ATOM 427 CA GLY A 30 3.549 -7.826 -4.312 1.00 0.00 C ATOM 428 C GLY A 30 3.369 -6.786 -5.419 1.00 0.00 C ATOM 429 O GLY A 30 3.752 -7.019 -6.564 1.00 0.00 O ATOM 0 H GLY A 30 2.767 -6.773 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.565 -7.773 -3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.417 -8.827 -4.724 1.00 0.00 H new ATOM 433 N ILE A 31 2.785 -5.659 -5.038 1.00 0.00 N ATOM 434 CA ILE A 31 2.549 -4.582 -5.984 1.00 0.00 C ATOM 435 C ILE A 31 3.856 -3.823 -6.223 1.00 0.00 C ATOM 436 O ILE A 31 4.733 -3.804 -5.361 1.00 0.00 O ATOM 437 CB ILE A 31 1.400 -3.691 -5.506 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.060 -4.422 -5.609 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.387 -2.361 -6.262 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.898 -3.969 -4.506 1.00 0.00 C ATOM 0 H ILE A 31 2.468 -5.469 -4.087 1.00 0.00 H new ATOM 0 HA ILE A 31 2.232 -4.984 -6.946 1.00 0.00 H new ATOM 0 HB ILE A 31 1.561 -3.461 -4.453 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.388 -4.233 -6.585 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.222 -5.497 -5.536 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.561 -1.747 -5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.328 -1.838 -6.094 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.262 -2.550 -7.328 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.843 -4.504 -4.602 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.458 -4.182 -3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.077 -2.898 -4.597 1.00 0.00 H new ATOM 452 N GLU A 32 3.946 -3.218 -7.398 1.00 0.00 N ATOM 453 CA GLU A 32 5.131 -2.460 -7.762 1.00 0.00 C ATOM 454 C GLU A 32 4.916 -0.972 -7.481 1.00 0.00 C ATOM 455 O GLU A 32 5.694 -0.355 -6.754 1.00 0.00 O ATOM 456 CB GLU A 32 5.503 -2.694 -9.227 1.00 0.00 C ATOM 457 CG GLU A 32 6.883 -3.343 -9.346 1.00 0.00 C ATOM 458 CD GLU A 32 7.416 -3.242 -10.777 1.00 0.00 C ATOM 459 OE1 GLU A 32 6.625 -3.537 -11.699 1.00 0.00 O ATOM 460 OE2 GLU A 32 8.602 -2.871 -10.916 1.00 0.00 O ATOM 0 H GLU A 32 3.217 -3.237 -8.111 1.00 0.00 H new ATOM 0 HA GLU A 32 5.963 -2.808 -7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.755 -3.332 -9.698 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.496 -1.745 -9.764 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.577 -2.857 -8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.823 -4.390 -9.050 1.00 0.00 H new ATOM 467 N SER A 33 3.858 -0.437 -8.072 1.00 0.00 N ATOM 468 CA SER A 33 3.531 0.968 -7.895 1.00 0.00 C ATOM 469 C SER A 33 3.222 1.251 -6.424 1.00 0.00 C ATOM 470 O SER A 33 2.102 1.028 -5.967 1.00 0.00 O ATOM 471 CB SER A 33 2.347 1.373 -8.774 1.00 0.00 C ATOM 472 OG SER A 33 2.749 1.673 -10.108 1.00 0.00 O ATOM 0 H SER A 33 3.215 -0.951 -8.674 1.00 0.00 H new ATOM 0 HA SER A 33 4.393 1.561 -8.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.614 0.566 -8.789 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.854 2.243 -8.340 1.00 0.00 H new ATOM 0 HG SER A 33 1.964 1.925 -10.637 1.00 0.00 H new ATOM 478 N MET A 34 4.235 1.739 -5.723 1.00 0.00 N ATOM 479 CA MET A 34 4.086 2.056 -4.313 1.00 0.00 C ATOM 480 C MET A 34 2.740 2.732 -4.042 1.00 0.00 C ATOM 481 O MET A 34 2.004 2.321 -3.146 1.00 0.00 O ATOM 482 CB MET A 34 5.221 2.983 -3.874 1.00 0.00 C ATOM 483 CG MET A 34 5.340 3.020 -2.349 1.00 0.00 C ATOM 484 SD MET A 34 7.051 2.850 -1.867 1.00 0.00 S ATOM 485 CE MET A 34 6.950 1.359 -0.891 1.00 0.00 C ATOM 0 H MET A 34 5.163 1.923 -6.106 1.00 0.00 H new ATOM 0 HA MET A 34 4.125 1.126 -3.745 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.161 2.643 -4.308 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.041 3.989 -4.253 1.00 0.00 H new ATOM 0 HG2 MET A 34 4.937 3.958 -1.967 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.748 2.217 -1.910 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.227 1.580 0.140 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.931 0.974 -0.919 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.631 0.611 -1.297 1.00 0.00 H new ATOM 495 N ASP A 35 2.460 3.757 -4.833 1.00 0.00 N ATOM 496 CA ASP A 35 1.216 4.494 -4.690 1.00 0.00 C ATOM 497 C ASP A 35 0.057 3.506 -4.540 1.00 0.00 C ATOM 498 O ASP A 35 -0.720 3.595 -3.590 1.00 0.00 O ATOM 499 CB ASP A 35 0.943 5.358 -5.923 1.00 0.00 C ATOM 500 CG ASP A 35 1.534 6.768 -5.867 1.00 0.00 C ATOM 501 OD1 ASP A 35 1.548 7.334 -4.753 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.958 7.248 -6.941 1.00 0.00 O ATOM 0 H ASP A 35 3.073 4.095 -5.575 1.00 0.00 H new ATOM 0 HA ASP A 35 1.303 5.134 -3.812 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.340 4.848 -6.801 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.135 5.437 -6.061 1.00 0.00 H new ATOM 507 N GLN A 36 -0.022 2.587 -5.491 1.00 0.00 N ATOM 508 CA GLN A 36 -1.073 1.584 -5.476 1.00 0.00 C ATOM 509 C GLN A 36 -1.176 0.944 -4.090 1.00 0.00 C ATOM 510 O GLN A 36 -2.276 0.700 -3.595 1.00 0.00 O ATOM 511 CB GLN A 36 -0.834 0.524 -6.553 1.00 0.00 C ATOM 512 CG GLN A 36 -0.980 1.122 -7.953 1.00 0.00 C ATOM 513 CD GLN A 36 -2.444 1.125 -8.399 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.053 2.161 -8.611 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.972 -0.089 -8.528 1.00 0.00 N ATOM 0 H GLN A 36 0.624 2.516 -6.277 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.020 2.075 -5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.164 0.101 -6.437 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.544 -0.294 -6.427 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.592 2.141 -7.959 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.382 0.549 -8.661 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.405 -0.915 -8.334 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.943 -0.194 -8.821 1.00 0.00 H new ATOM 524 N CYS A 37 -0.016 0.690 -3.502 1.00 0.00 N ATOM 525 CA CYS A 37 0.038 0.084 -2.183 1.00 0.00 C ATOM 526 C CYS A 37 -0.542 1.077 -1.174 1.00 0.00 C ATOM 527 O CYS A 37 -1.653 0.888 -0.681 1.00 0.00 O ATOM 528 CB CYS A 37 1.460 -0.341 -1.814 1.00 0.00 C ATOM 529 SG CYS A 37 1.721 -2.099 -2.247 1.00 0.00 S ATOM 0 H CYS A 37 0.894 0.893 -3.915 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.557 -0.829 -2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.183 0.283 -2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.627 -0.192 -0.747 1.00 0.00 H new ATOM 0 HG CYS A 37 1.005 -2.850 -1.464 1.00 0.00 H new ATOM 535 N ARG A 38 0.237 2.112 -0.896 1.00 0.00 N ATOM 536 CA ARG A 38 -0.185 3.135 0.046 1.00 0.00 C ATOM 537 C ARG A 38 -1.679 3.423 -0.118 1.00 0.00 C ATOM 538 O ARG A 38 -2.373 3.694 0.860 1.00 0.00 O ATOM 539 CB ARG A 38 0.602 4.430 -0.158 1.00 0.00 C ATOM 540 CG ARG A 38 0.525 5.320 1.084 1.00 0.00 C ATOM 541 CD ARG A 38 0.930 6.758 0.754 1.00 0.00 C ATOM 542 NE ARG A 38 -0.263 7.545 0.370 1.00 0.00 N ATOM 543 CZ ARG A 38 -0.229 8.836 0.013 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.938 9.494 -0.011 1.00 0.00 N ATOM 545 NH2 ARG A 38 -1.362 9.470 -0.319 1.00 0.00 N ATOM 0 H ARG A 38 1.158 2.264 -1.307 1.00 0.00 H new ATOM 0 HA ARG A 38 0.009 2.760 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.644 4.196 -0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.207 4.968 -1.020 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.489 5.307 1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.179 4.924 1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.415 7.215 1.617 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.656 6.763 -0.059 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.168 7.075 0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.801 9.012 0.242 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.964 10.477 -0.283 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.251 8.970 -0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.336 10.453 -0.591 1.00 0.00 H new ATOM 559 N HIS A 39 -2.130 3.354 -1.362 1.00 0.00 N ATOM 560 CA HIS A 39 -3.528 3.604 -1.666 1.00 0.00 C ATOM 561 C HIS A 39 -4.408 2.642 -0.865 1.00 0.00 C ATOM 562 O HIS A 39 -5.185 3.069 -0.013 1.00 0.00 O ATOM 563 CB HIS A 39 -3.780 3.522 -3.173 1.00 0.00 C ATOM 564 CG HIS A 39 -5.232 3.339 -3.545 1.00 0.00 C ATOM 565 ND1 HIS A 39 -6.077 2.287 -3.345 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -5.966 4.311 -4.202 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.263 2.600 -3.852 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.196 3.854 -4.384 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.551 3.128 -2.171 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.792 4.618 -1.367 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.407 4.432 -3.643 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.204 2.693 -3.583 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.599 5.278 -4.513 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.137 1.966 -3.844 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.959 4.353 -4.842 1.00 0.00 H new ATOM 576 N THR A 40 -4.256 1.361 -1.168 1.00 0.00 N ATOM 577 CA THR A 40 -5.027 0.334 -0.487 1.00 0.00 C ATOM 578 C THR A 40 -4.939 0.519 1.029 1.00 0.00 C ATOM 579 O THR A 40 -5.936 0.373 1.735 1.00 0.00 O ATOM 580 CB THR A 40 -4.523 -1.029 -0.963 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.153 -1.210 -2.229 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.060 -2.182 -0.112 1.00 0.00 C ATOM 0 H THR A 40 -3.610 1.011 -1.876 1.00 0.00 H new ATOM 0 HA THR A 40 -6.087 0.408 -0.731 1.00 0.00 H new ATOM 0 HB THR A 40 -3.433 -1.040 -0.943 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.880 -2.070 -2.610 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.672 -3.127 -0.493 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.742 -2.049 0.922 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.149 -2.192 -0.159 1.00 0.00 H new ATOM 590 N LEU A 41 -3.736 0.837 1.485 1.00 0.00 N ATOM 591 CA LEU A 41 -3.505 1.044 2.905 1.00 0.00 C ATOM 592 C LEU A 41 -4.264 2.289 3.365 1.00 0.00 C ATOM 593 O LEU A 41 -5.242 2.187 4.105 1.00 0.00 O ATOM 594 CB LEU A 41 -2.005 1.094 3.202 1.00 0.00 C ATOM 595 CG LEU A 41 -1.307 -0.259 3.362 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.169 -0.164 2.972 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.493 -0.807 4.778 1.00 0.00 C ATOM 0 H LEU A 41 -2.911 0.956 0.897 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.893 0.203 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.514 1.641 2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.855 1.668 4.116 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.774 -0.968 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.641 -1.139 3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.251 0.150 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.668 0.564 3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.988 -1.769 4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.068 -0.107 5.498 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.556 -0.936 4.982 1.00 0.00 H new ATOM 609 N GLU A 42 -3.786 3.438 2.908 1.00 0.00 N ATOM 610 CA GLU A 42 -4.408 4.702 3.264 1.00 0.00 C ATOM 611 C GLU A 42 -5.931 4.556 3.287 1.00 0.00 C ATOM 612 O GLU A 42 -6.588 5.011 4.222 1.00 0.00 O ATOM 613 CB GLU A 42 -3.978 5.813 2.305 1.00 0.00 C ATOM 614 CG GLU A 42 -2.798 6.603 2.876 1.00 0.00 C ATOM 615 CD GLU A 42 -3.271 7.622 3.915 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.481 7.197 5.071 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.413 8.802 3.528 1.00 0.00 O ATOM 0 H GLU A 42 -2.975 3.520 2.294 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.074 4.981 4.264 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.700 5.381 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.816 6.485 2.122 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.084 5.918 3.333 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.275 7.117 2.069 1.00 0.00 H new ATOM 624 N GLN A 43 -6.448 3.920 2.246 1.00 0.00 N ATOM 625 CA GLN A 43 -7.882 3.709 2.134 1.00 0.00 C ATOM 626 C GLN A 43 -8.429 3.093 3.424 1.00 0.00 C ATOM 627 O GLN A 43 -9.245 3.706 4.111 1.00 0.00 O ATOM 628 CB GLN A 43 -8.215 2.834 0.924 1.00 0.00 C ATOM 629 CG GLN A 43 -8.623 3.691 -0.276 1.00 0.00 C ATOM 630 CD GLN A 43 -9.972 3.238 -0.839 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.055 2.555 -1.846 1.00 0.00 O ATOM 632 NE2 GLN A 43 -11.020 3.656 -0.134 1.00 0.00 N ATOM 0 H GLN A 43 -5.900 3.544 1.472 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.362 4.676 1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.350 2.224 0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.024 2.149 1.178 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.683 4.737 0.023 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.860 3.624 -1.052 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.879 4.226 0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.964 3.407 -0.428 1.00 0.00 H new ATOM 641 N HIS A 44 -7.959 1.889 3.713 1.00 0.00 N ATOM 642 CA HIS A 44 -8.391 1.183 4.907 1.00 0.00 C ATOM 643 C HIS A 44 -7.844 1.891 6.148 1.00 0.00 C ATOM 644 O HIS A 44 -8.229 1.570 7.271 1.00 0.00 O ATOM 645 CB HIS A 44 -7.991 -0.292 4.841 1.00 0.00 C ATOM 646 CG HIS A 44 -9.084 -1.204 4.337 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.185 -1.548 5.101 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.234 -1.836 3.138 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.956 -2.353 4.385 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.364 -2.531 3.168 1.00 0.00 N ATOM 0 H HIS A 44 -7.283 1.384 3.140 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.479 1.201 4.971 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.120 -0.393 4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.688 -0.620 5.835 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.549 -1.780 2.305 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.889 -2.791 4.707 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.730 -3.104 2.407 1.00 0.00 H new ATOM 658 N ASN A 45 -6.955 2.842 5.903 1.00 0.00 N ATOM 659 CA ASN A 45 -6.351 3.599 6.986 1.00 0.00 C ATOM 660 C ASN A 45 -5.118 2.852 7.499 1.00 0.00 C ATOM 661 O ASN A 45 -5.041 2.509 8.678 1.00 0.00 O ATOM 662 CB ASN A 45 -7.325 3.761 8.155 1.00 0.00 C ATOM 663 CG ASN A 45 -7.068 5.070 8.905 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.007 5.666 8.822 1.00 0.00 O ATOM 665 ND2 ASN A 45 -8.097 5.481 9.641 1.00 0.00 N ATOM 0 H ASN A 45 -6.638 3.106 4.970 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.083 4.583 6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.350 3.745 7.784 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.221 2.919 8.839 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.026 6.344 10.181 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.957 4.934 9.666 1.00 0.00 H new ATOM 672 N TRP A 46 -4.183 2.623 6.588 1.00 0.00 N ATOM 673 CA TRP A 46 -2.958 1.923 6.933 1.00 0.00 C ATOM 674 C TRP A 46 -3.330 0.714 7.794 1.00 0.00 C ATOM 675 O TRP A 46 -2.902 0.609 8.942 1.00 0.00 O ATOM 676 CB TRP A 46 -1.965 2.862 7.620 1.00 0.00 C ATOM 677 CG TRP A 46 -1.422 3.967 6.711 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.979 5.154 6.432 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.185 3.939 5.968 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.195 5.890 5.568 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.069 5.128 5.277 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.803 2.943 5.884 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.020 5.431 4.451 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.885 3.262 5.055 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.017 4.453 4.352 1.00 0.00 C ATOM 0 H TRP A 46 -4.250 2.910 5.612 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.451 1.569 6.035 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.451 3.320 8.482 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.129 2.275 8.000 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.923 5.492 6.833 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.403 6.822 5.209 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.733 2.006 6.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.087 6.368 3.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.673 2.530 4.955 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.885 4.624 3.732 1.00 0.00 H new ATOM 696 N ASN A 47 -4.123 -0.170 7.205 1.00 0.00 N ATOM 697 CA ASN A 47 -4.557 -1.367 7.904 1.00 0.00 C ATOM 698 C ASN A 47 -4.270 -2.593 7.034 1.00 0.00 C ATOM 699 O ASN A 47 -5.173 -3.132 6.396 1.00 0.00 O ATOM 700 CB ASN A 47 -6.061 -1.328 8.182 1.00 0.00 C ATOM 701 CG ASN A 47 -6.338 -1.017 9.654 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.472 -0.590 10.399 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.592 -1.255 10.031 1.00 0.00 N ATOM 0 H ASN A 47 -4.476 -0.081 6.252 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.016 -1.420 8.849 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.531 -0.573 7.552 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.508 -2.287 7.919 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.877 -1.080 10.995 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.268 -1.613 9.356 1.00 0.00 H new ATOM 710 N ILE A 48 -3.008 -2.997 7.035 1.00 0.00 N ATOM 711 CA ILE A 48 -2.591 -4.149 6.254 1.00 0.00 C ATOM 712 C ILE A 48 -3.656 -5.242 6.355 1.00 0.00 C ATOM 713 O ILE A 48 -4.068 -5.807 5.344 1.00 0.00 O ATOM 714 CB ILE A 48 -1.195 -4.608 6.681 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.130 -3.596 6.255 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.895 -6.013 6.153 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.270 -4.076 6.645 1.00 0.00 C ATOM 0 H ILE A 48 -2.261 -2.547 7.564 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.506 -3.884 5.200 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.171 -4.661 7.769 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.179 -3.443 5.177 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.331 -2.632 6.723 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.103 -6.316 6.470 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.630 -6.715 6.548 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.944 -6.011 5.064 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.008 -3.338 6.331 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.323 -4.204 7.726 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.478 -5.028 6.156 1.00 0.00 H new ATOM 729 N GLU A 49 -4.071 -5.507 7.585 1.00 0.00 N ATOM 730 CA GLU A 49 -5.081 -6.522 7.832 1.00 0.00 C ATOM 731 C GLU A 49 -6.258 -6.344 6.871 1.00 0.00 C ATOM 732 O GLU A 49 -6.757 -7.317 6.307 1.00 0.00 O ATOM 733 CB GLU A 49 -5.550 -6.487 9.287 1.00 0.00 C ATOM 734 CG GLU A 49 -5.345 -7.844 9.963 1.00 0.00 C ATOM 735 CD GLU A 49 -5.718 -7.780 11.446 1.00 0.00 C ATOM 736 OE1 GLU A 49 -5.140 -6.916 12.140 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.573 -8.597 11.851 1.00 0.00 O ATOM 0 H GLU A 49 -3.726 -5.036 8.422 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.636 -7.501 7.653 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.000 -5.719 9.831 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.604 -6.213 9.326 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.953 -8.599 9.464 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.305 -8.153 9.859 1.00 0.00 H new ATOM 744 N ALA A 50 -6.669 -5.095 6.715 1.00 0.00 N ATOM 745 CA ALA A 50 -7.779 -4.777 5.832 1.00 0.00 C ATOM 746 C ALA A 50 -7.257 -4.606 4.404 1.00 0.00 C ATOM 747 O ALA A 50 -7.706 -5.295 3.489 1.00 0.00 O ATOM 748 CB ALA A 50 -8.496 -3.526 6.344 1.00 0.00 C ATOM 0 H ALA A 50 -6.254 -4.291 7.185 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.506 -5.589 5.822 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.328 -3.287 5.682 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.873 -3.709 7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.798 -2.689 6.365 1.00 0.00 H new ATOM 754 N ALA A 51 -6.316 -3.685 4.259 1.00 0.00 N ATOM 755 CA ALA A 51 -5.728 -3.415 2.958 1.00 0.00 C ATOM 756 C ALA A 51 -5.451 -4.740 2.243 1.00 0.00 C ATOM 757 O ALA A 51 -5.731 -4.878 1.054 1.00 0.00 O ATOM 758 CB ALA A 51 -4.463 -2.572 3.134 1.00 0.00 C ATOM 0 H ALA A 51 -5.946 -3.116 5.021 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.417 -2.843 2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.022 -2.370 2.158 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.718 -1.630 3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.747 -3.115 3.750 1.00 0.00 H new ATOM 764 N VAL A 52 -4.905 -5.680 3.000 1.00 0.00 N ATOM 765 CA VAL A 52 -4.587 -6.989 2.454 1.00 0.00 C ATOM 766 C VAL A 52 -5.853 -7.611 1.863 1.00 0.00 C ATOM 767 O VAL A 52 -5.854 -8.058 0.717 1.00 0.00 O ATOM 768 CB VAL A 52 -3.938 -7.861 3.530 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.952 -9.336 3.123 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.514 -7.390 3.833 1.00 0.00 C ATOM 0 H VAL A 52 -4.675 -5.562 3.987 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.861 -6.900 1.646 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.526 -7.759 4.442 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.485 -9.934 3.906 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.982 -9.665 2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.400 -9.462 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.076 -8.027 4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.911 -7.447 2.927 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.539 -6.359 4.187 1.00 0.00 H new ATOM 780 N GLN A 53 -6.902 -7.622 2.673 1.00 0.00 N ATOM 781 CA GLN A 53 -8.173 -8.183 2.245 1.00 0.00 C ATOM 782 C GLN A 53 -8.694 -7.437 1.015 1.00 0.00 C ATOM 783 O GLN A 53 -8.957 -8.048 -0.020 1.00 0.00 O ATOM 784 CB GLN A 53 -9.197 -8.149 3.381 1.00 0.00 C ATOM 785 CG GLN A 53 -9.391 -9.542 3.985 1.00 0.00 C ATOM 786 CD GLN A 53 -10.766 -10.109 3.627 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.800 -9.539 3.935 1.00 0.00 O ATOM 788 NE2 GLN A 53 -10.720 -11.259 2.962 1.00 0.00 N ATOM 0 H GLN A 53 -6.898 -7.251 3.623 1.00 0.00 H new ATOM 0 HA GLN A 53 -8.015 -9.227 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.865 -7.456 4.154 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.150 -7.775 3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.612 -10.212 3.621 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.286 -9.490 5.069 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -9.820 -11.682 2.736 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.585 -11.718 2.677 1.00 0.00 H new