USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 482 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 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0256) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -176:sc= -0.879 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -167:sc= -3.88 (180deg=-4.19) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= -0.0124 (180deg=-0.162) USER MOD Single : A 29 HIS :FLIP no HE2:sc= -6.57! C(o=-12!,f=-6.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 15:sc= -1.67! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -6.17! C(o=-6.2!,f=-9.1!) USER MOD Single : A 42 MET CE :methyl -163:sc= -0.45 (180deg=-0.82) USER MOD Single : A 44 SER OG : rot 119:sc= 1.11 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -140:sc= -0.527 USER MOD Single : A 48 ASN : amide:sc= -0.114 K(o=-0.11,f=-2!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -4.81! C(o=-4.8!,f=-4.6!) USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 177 N LEU A 14 -10.053 -6.160 3.085 1.00 0.00 N ATOM 178 CA LEU A 14 -9.022 -6.549 4.042 1.00 0.00 C ATOM 179 C LEU A 14 -9.017 -5.614 5.246 1.00 0.00 C ATOM 180 O LEU A 14 -9.370 -4.438 5.152 1.00 0.00 O ATOM 181 CB LEU A 14 -7.648 -6.544 3.371 1.00 0.00 C ATOM 182 CG LEU A 14 -7.566 -7.220 2.002 1.00 0.00 C ATOM 183 CD1 LEU A 14 -6.320 -6.768 1.257 1.00 0.00 C ATOM 184 CD2 LEU A 14 -7.579 -8.734 2.153 1.00 0.00 C ATOM 0 HA LEU A 14 -9.245 -7.558 4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.323 -5.509 3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.938 -7.033 4.038 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.439 -6.925 1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.279 -7.260 0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.352 -5.688 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.435 -7.032 1.835 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.520 -9.198 1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.725 -9.047 2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.501 -9.043 2.645 1.00 0.00 H new ATOM 196 N PRO A 15 -8.605 -6.145 6.407 1.00 0.00 N ATOM 197 CA PRO A 15 -8.540 -5.375 7.652 1.00 0.00 C ATOM 198 C PRO A 15 -7.435 -4.325 7.628 1.00 0.00 C ATOM 199 O PRO A 15 -6.291 -4.623 7.285 1.00 0.00 O ATOM 200 CB PRO A 15 -8.245 -6.438 8.713 1.00 0.00 C ATOM 201 CG PRO A 15 -7.565 -7.535 7.969 1.00 0.00 C ATOM 202 CD PRO A 15 -8.169 -7.540 6.592 1.00 0.00 C ATOM 0 HA PRO A 15 -9.458 -4.816 7.833 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.608 -6.042 9.504 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.161 -6.790 9.187 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.489 -7.366 7.922 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.716 -8.494 8.464 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.443 -7.838 5.836 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.006 -8.235 6.522 1.00 0.00 H new ATOM 210 N ALA A 16 -7.784 -3.096 7.993 1.00 0.00 N ATOM 211 CA ALA A 16 -6.820 -2.003 8.015 1.00 0.00 C ATOM 212 C ALA A 16 -5.432 -2.503 8.400 1.00 0.00 C ATOM 213 O ALA A 16 -4.507 -2.479 7.589 1.00 0.00 O ATOM 214 CB ALA A 16 -7.277 -0.915 8.977 1.00 0.00 C ATOM 0 H ALA A 16 -8.727 -2.832 8.278 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.761 -1.583 7.011 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.548 -0.105 8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -8.245 -0.529 8.657 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.366 -1.331 9.981 1.00 0.00 H new ATOM 220 N GLU A 17 -5.294 -2.954 9.643 1.00 0.00 N ATOM 221 CA GLU A 17 -4.017 -3.458 10.135 1.00 0.00 C ATOM 222 C GLU A 17 -3.254 -4.179 9.027 1.00 0.00 C ATOM 223 O GLU A 17 -2.048 -3.992 8.866 1.00 0.00 O ATOM 224 CB GLU A 17 -4.238 -4.405 11.317 1.00 0.00 C ATOM 225 CG GLU A 17 -3.106 -4.387 12.330 1.00 0.00 C ATOM 226 CD GLU A 17 -3.321 -3.364 13.428 1.00 0.00 C ATOM 227 OE1 GLU A 17 -4.242 -3.559 14.249 1.00 0.00 O ATOM 228 OE2 GLU A 17 -2.569 -2.368 13.466 1.00 0.00 O ATOM 0 H GLU A 17 -6.050 -2.981 10.327 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.423 -2.607 10.467 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.168 -4.136 11.819 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.361 -5.420 10.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.007 -5.377 12.775 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.168 -4.172 11.817 1.00 0.00 H new ATOM 235 N SER A 18 -3.966 -5.006 8.268 1.00 0.00 N ATOM 236 CA SER A 18 -3.356 -5.759 7.178 1.00 0.00 C ATOM 237 C SER A 18 -3.096 -4.859 5.974 1.00 0.00 C ATOM 238 O SER A 18 -2.009 -4.872 5.397 1.00 0.00 O ATOM 239 CB SER A 18 -4.256 -6.927 6.772 1.00 0.00 C ATOM 240 OG SER A 18 -4.329 -7.897 7.802 1.00 0.00 O ATOM 0 H SER A 18 -4.965 -5.172 8.388 1.00 0.00 H new ATOM 0 HA SER A 18 -2.401 -6.150 7.529 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.256 -6.558 6.545 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.872 -7.387 5.862 1.00 0.00 H new ATOM 0 HG SER A 18 -4.859 -8.662 7.494 1.00 0.00 H new ATOM 246 N VAL A 19 -4.104 -4.077 5.600 1.00 0.00 N ATOM 247 CA VAL A 19 -3.987 -3.169 4.465 1.00 0.00 C ATOM 248 C VAL A 19 -2.709 -2.342 4.553 1.00 0.00 C ATOM 249 O VAL A 19 -1.971 -2.212 3.576 1.00 0.00 O ATOM 250 CB VAL A 19 -5.196 -2.218 4.379 1.00 0.00 C ATOM 251 CG1 VAL A 19 -5.017 -1.228 3.238 1.00 0.00 C ATOM 252 CG2 VAL A 19 -6.484 -3.010 4.212 1.00 0.00 C ATOM 0 H VAL A 19 -5.011 -4.054 6.067 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.956 -3.787 3.567 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.261 -1.654 5.310 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.881 -0.565 3.193 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.115 -0.639 3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.926 -1.770 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.328 -2.323 4.153 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.432 -3.601 3.297 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.616 -3.674 5.066 1.00 0.00 H new ATOM 262 N LYS A 20 -2.453 -1.783 5.731 1.00 0.00 N ATOM 263 CA LYS A 20 -1.263 -0.969 5.949 1.00 0.00 C ATOM 264 C LYS A 20 -0.055 -1.569 5.236 1.00 0.00 C ATOM 265 O LYS A 20 0.730 -0.851 4.616 1.00 0.00 O ATOM 266 CB LYS A 20 -0.974 -0.843 7.447 1.00 0.00 C ATOM 267 CG LYS A 20 0.280 -0.044 7.759 1.00 0.00 C ATOM 268 CD LYS A 20 0.698 -0.209 9.211 1.00 0.00 C ATOM 269 CE LYS A 20 1.490 0.993 9.702 1.00 0.00 C ATOM 270 NZ LYS A 20 2.446 0.624 10.783 1.00 0.00 N ATOM 0 H LYS A 20 -3.054 -1.879 6.550 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.451 0.022 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.827 -0.370 7.935 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.875 -1.841 7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.091 -0.368 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.103 1.011 7.548 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.187 -0.342 9.833 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.300 -1.111 9.317 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.037 1.433 8.868 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.803 1.755 10.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.966 1.471 11.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.922 0.228 11.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.118 -0.084 10.425 1.00 0.00 H new ATOM 284 N ILE A 21 0.087 -2.887 5.329 1.00 0.00 N ATOM 285 CA ILE A 21 1.197 -3.581 4.690 1.00 0.00 C ATOM 286 C ILE A 21 1.182 -3.372 3.180 1.00 0.00 C ATOM 287 O ILE A 21 2.215 -3.093 2.569 1.00 0.00 O ATOM 288 CB ILE A 21 1.162 -5.092 4.987 1.00 0.00 C ATOM 289 CG1 ILE A 21 1.472 -5.351 6.463 1.00 0.00 C ATOM 290 CG2 ILE A 21 2.149 -5.831 4.096 1.00 0.00 C ATOM 291 CD1 ILE A 21 0.243 -5.364 7.345 1.00 0.00 C ATOM 0 H ILE A 21 -0.553 -3.495 5.841 1.00 0.00 H new ATOM 0 HA ILE A 21 2.112 -3.158 5.104 1.00 0.00 H new ATOM 0 HB ILE A 21 0.160 -5.465 4.774 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.986 -6.308 6.556 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.159 -4.584 6.822 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.112 -6.897 4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.887 -5.669 3.050 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.156 -5.457 4.280 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.538 -5.553 8.377 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.260 -4.399 7.282 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.436 -6.149 7.012 1.00 0.00 H new ATOM 303 N LEU A 22 0.003 -3.505 2.582 1.00 0.00 N ATOM 304 CA LEU A 22 -0.149 -3.328 1.142 1.00 0.00 C ATOM 305 C LEU A 22 0.001 -1.860 0.754 1.00 0.00 C ATOM 306 O LEU A 22 0.769 -1.521 -0.145 1.00 0.00 O ATOM 307 CB LEU A 22 -1.511 -3.852 0.684 1.00 0.00 C ATOM 308 CG LEU A 22 -1.726 -5.361 0.806 1.00 0.00 C ATOM 309 CD1 LEU A 22 -3.100 -5.749 0.282 1.00 0.00 C ATOM 310 CD2 LEU A 22 -0.636 -6.116 0.059 1.00 0.00 C ATOM 0 H LEU A 22 -0.862 -3.735 3.072 1.00 0.00 H new ATOM 0 HA LEU A 22 0.637 -3.897 0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.285 -3.347 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.655 -3.568 -0.358 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.672 -5.632 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.235 -6.826 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.868 -5.235 0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.183 -5.464 -0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.804 -7.189 0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.659 -5.839 -0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.337 -5.862 0.480 1.00 0.00 H new ATOM 322 N ARG A 23 -0.737 -0.995 1.441 1.00 0.00 N ATOM 323 CA ARG A 23 -0.686 0.437 1.170 1.00 0.00 C ATOM 324 C ARG A 23 0.749 0.951 1.234 1.00 0.00 C ATOM 325 O ARG A 23 1.279 1.465 0.248 1.00 0.00 O ATOM 326 CB ARG A 23 -1.557 1.199 2.171 1.00 0.00 C ATOM 327 CG ARG A 23 -3.003 1.348 1.730 1.00 0.00 C ATOM 328 CD ARG A 23 -3.767 2.300 2.636 1.00 0.00 C ATOM 329 NE ARG A 23 -3.896 1.779 3.994 1.00 0.00 N ATOM 330 CZ ARG A 23 -4.167 2.537 5.051 1.00 0.00 C ATOM 331 NH1 ARG A 23 -4.339 3.844 4.906 1.00 0.00 N ATOM 332 NH2 ARG A 23 -4.269 1.988 6.254 1.00 0.00 N ATOM 0 H ARG A 23 -1.377 -1.260 2.189 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.070 0.605 0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.530 0.682 3.130 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.131 2.189 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.036 1.716 0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.488 0.372 1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.256 3.262 2.664 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.759 2.478 2.220 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.771 0.777 4.139 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.263 4.269 3.982 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.547 4.424 5.719 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.139 0.983 6.369 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.477 2.571 7.065 1.00 0.00 H new ATOM 346 N ASP A 24 1.372 0.810 2.399 1.00 0.00 N ATOM 347 CA ASP A 24 2.746 1.260 2.591 1.00 0.00 C ATOM 348 C ASP A 24 3.576 1.023 1.333 1.00 0.00 C ATOM 349 O ASP A 24 4.389 1.862 0.948 1.00 0.00 O ATOM 350 CB ASP A 24 3.380 0.536 3.780 1.00 0.00 C ATOM 351 CG ASP A 24 4.531 1.315 4.385 1.00 0.00 C ATOM 352 OD1 ASP A 24 4.339 2.508 4.701 1.00 0.00 O ATOM 353 OD2 ASP A 24 5.624 0.732 4.543 1.00 0.00 O ATOM 0 H ASP A 24 0.947 0.388 3.225 1.00 0.00 H new ATOM 0 HA ASP A 24 2.727 2.331 2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.621 0.363 4.543 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.737 -0.442 3.458 1.00 0.00 H new ATOM 358 N TRP A 25 3.366 -0.125 0.700 1.00 0.00 N ATOM 359 CA TRP A 25 4.096 -0.473 -0.514 1.00 0.00 C ATOM 360 C TRP A 25 3.502 0.233 -1.728 1.00 0.00 C ATOM 361 O TRP A 25 4.231 0.738 -2.581 1.00 0.00 O ATOM 362 CB TRP A 25 4.077 -1.987 -0.729 1.00 0.00 C ATOM 363 CG TRP A 25 4.724 -2.413 -2.013 1.00 0.00 C ATOM 364 CD1 TRP A 25 5.984 -2.915 -2.168 1.00 0.00 C ATOM 365 CD2 TRP A 25 4.142 -2.372 -3.320 1.00 0.00 C ATOM 366 NE1 TRP A 25 6.222 -3.188 -3.493 1.00 0.00 N ATOM 367 CE2 TRP A 25 5.107 -2.865 -4.221 1.00 0.00 C ATOM 368 CE3 TRP A 25 2.900 -1.970 -3.818 1.00 0.00 C ATOM 369 CZ2 TRP A 25 4.867 -2.964 -5.589 1.00 0.00 C ATOM 370 CZ3 TRP A 25 2.663 -2.068 -5.176 1.00 0.00 C ATOM 371 CH2 TRP A 25 3.642 -2.562 -6.048 1.00 0.00 C ATOM 0 H TRP A 25 2.697 -0.831 1.007 1.00 0.00 H new ATOM 0 HA TRP A 25 5.128 -0.143 -0.394 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.586 -2.472 0.104 1.00 0.00 H new ATOM 0 HB3 TRP A 25 3.044 -2.335 -0.718 1.00 0.00 H new ATOM 0 HD1 TRP A 25 6.690 -3.074 -1.366 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.088 -3.569 -3.873 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.139 -1.589 -3.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.620 -3.344 -6.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.707 -1.759 -5.572 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.426 -2.627 -7.104 1.00 0.00 H new ATOM 382 N MET A 26 2.175 0.264 -1.798 1.00 0.00 N ATOM 383 CA MET A 26 1.484 0.910 -2.908 1.00 0.00 C ATOM 384 C MET A 26 1.876 2.381 -3.010 1.00 0.00 C ATOM 385 O MET A 26 1.791 2.983 -4.081 1.00 0.00 O ATOM 386 CB MET A 26 -0.031 0.785 -2.736 1.00 0.00 C ATOM 387 CG MET A 26 -0.826 1.535 -3.792 1.00 0.00 C ATOM 388 SD MET A 26 -2.563 1.729 -3.346 1.00 0.00 S ATOM 389 CE MET A 26 -3.363 1.078 -4.810 1.00 0.00 C ATOM 0 H MET A 26 1.557 -0.150 -1.100 1.00 0.00 H new ATOM 0 HA MET A 26 1.780 0.408 -3.829 1.00 0.00 H new ATOM 0 HB2 MET A 26 -0.306 -0.269 -2.766 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.309 1.159 -1.750 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.382 2.519 -3.945 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.756 1.003 -4.741 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.422 1.337 -4.792 1.00 0.00 H new ATOM 0 HE2 MET A 26 -2.900 1.507 -5.699 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.255 -0.006 -4.832 1.00 0.00 H new ATOM 399 N TYR A 27 2.306 2.953 -1.891 1.00 0.00 N ATOM 400 CA TYR A 27 2.708 4.354 -1.855 1.00 0.00 C ATOM 401 C TYR A 27 4.032 4.560 -2.585 1.00 0.00 C ATOM 402 O TYR A 27 4.091 5.239 -3.610 1.00 0.00 O ATOM 403 CB TYR A 27 2.831 4.834 -0.408 1.00 0.00 C ATOM 404 CG TYR A 27 3.138 6.309 -0.282 1.00 0.00 C ATOM 405 CD1 TYR A 27 2.213 7.267 -0.676 1.00 0.00 C ATOM 406 CD2 TYR A 27 4.354 6.744 0.230 1.00 0.00 C ATOM 407 CE1 TYR A 27 2.489 8.616 -0.564 1.00 0.00 C ATOM 408 CE2 TYR A 27 4.639 8.091 0.347 1.00 0.00 C ATOM 409 CZ TYR A 27 3.704 9.023 -0.052 1.00 0.00 C ATOM 410 OH TYR A 27 3.983 10.366 0.063 1.00 0.00 O ATOM 0 H TYR A 27 2.385 2.468 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 27 1.940 4.939 -2.361 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.900 4.619 0.117 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.616 4.265 0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.261 6.952 -1.077 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.089 6.017 0.542 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.758 9.348 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.589 8.412 0.749 1.00 0.00 H new ATOM 0 HH TYR A 27 4.879 10.483 0.442 1.00 0.00 H new ATOM 420 N LYS A 28 5.094 3.968 -2.049 1.00 0.00 N ATOM 421 CA LYS A 28 6.418 4.082 -2.648 1.00 0.00 C ATOM 422 C LYS A 28 6.386 3.683 -4.119 1.00 0.00 C ATOM 423 O LYS A 28 7.102 4.254 -4.943 1.00 0.00 O ATOM 424 CB LYS A 28 7.420 3.206 -1.892 1.00 0.00 C ATOM 425 CG LYS A 28 7.882 3.806 -0.576 1.00 0.00 C ATOM 426 CD LYS A 28 8.699 2.813 0.234 1.00 0.00 C ATOM 427 CE LYS A 28 7.815 1.975 1.145 1.00 0.00 C ATOM 428 NZ LYS A 28 7.298 2.765 2.296 1.00 0.00 N ATOM 0 H LYS A 28 5.063 3.404 -1.200 1.00 0.00 H new ATOM 0 HA LYS A 28 6.732 5.124 -2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.966 2.234 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.289 3.032 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.480 4.697 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.016 4.124 0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.251 2.159 -0.441 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.436 3.349 0.833 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.977 1.577 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.382 1.121 1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.935 2.119 3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.067 3.341 2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.530 3.388 1.973 1.00 0.00 H new ATOM 442 N HIS A 29 5.551 2.701 -4.444 1.00 0.00 N ATOM 443 CA HIS A 29 5.425 2.228 -5.817 1.00 0.00 C ATOM 444 C HIS A 29 4.196 2.834 -6.490 1.00 0.00 C ATOM 445 O HIS A 29 3.881 2.510 -7.635 1.00 0.00 O ATOM 446 CB HIS A 29 5.336 0.702 -5.847 1.00 0.00 C ATOM 447 CG HIS A 29 6.492 0.021 -5.182 1.00 0.00 C ATOM 448 ND1 HIS A 29 6.594 -0.566 -3.966 1.00 0.00 N flip ATOM 449 CD2 HIS A 29 7.731 -0.110 -5.774 1.00 0.00 C flip ATOM 450 CE1 HIS A 29 7.879 -1.038 -3.849 1.00 0.00 C flip ATOM 451 NE2 HIS A 29 8.544 -0.750 -4.953 1.00 0.00 N flip ATOM 0 H HIS A 29 4.952 2.218 -3.775 1.00 0.00 H new ATOM 0 HA HIS A 29 6.312 2.544 -6.367 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.412 0.391 -5.359 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.277 0.370 -6.884 1.00 0.00 H new ATOM 0 HD1 HIS A 29 5.855 -0.643 -3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.995 0.254 -6.756 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.280 -1.560 -2.993 1.00 0.00 H new ATOM 460 N ARG A 30 3.507 3.713 -5.770 1.00 0.00 N ATOM 461 CA ARG A 30 2.313 4.362 -6.297 1.00 0.00 C ATOM 462 C ARG A 30 2.471 4.669 -7.783 1.00 0.00 C ATOM 463 O ARG A 30 1.503 4.627 -8.543 1.00 0.00 O ATOM 464 CB ARG A 30 2.026 5.652 -5.527 1.00 0.00 C ATOM 465 CG ARG A 30 3.042 6.754 -5.784 1.00 0.00 C ATOM 466 CD ARG A 30 3.028 7.794 -4.675 1.00 0.00 C ATOM 467 NE ARG A 30 3.521 9.090 -5.135 1.00 0.00 N ATOM 468 CZ ARG A 30 3.887 10.069 -4.316 1.00 0.00 C ATOM 469 NH1 ARG A 30 3.817 9.901 -3.003 1.00 0.00 N ATOM 470 NH2 ARG A 30 4.325 11.220 -4.810 1.00 0.00 N ATOM 0 H ARG A 30 3.755 3.992 -4.821 1.00 0.00 H new ATOM 0 HA ARG A 30 1.474 3.678 -6.172 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.034 6.014 -5.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.004 5.431 -4.460 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.039 6.320 -5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.825 7.235 -6.738 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.012 7.906 -4.296 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.642 7.447 -3.844 1.00 0.00 H new ATOM 0 HE ARG A 30 3.588 9.252 -6.140 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.481 9.018 -2.619 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.099 10.655 -2.377 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.381 11.353 -5.820 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.606 11.971 -4.180 1.00 0.00 H new ATOM 484 N PHE A 31 3.698 4.976 -8.191 1.00 0.00 N ATOM 485 CA PHE A 31 3.983 5.291 -9.586 1.00 0.00 C ATOM 486 C PHE A 31 3.210 4.366 -10.522 1.00 0.00 C ATOM 487 O PHE A 31 2.568 4.818 -11.470 1.00 0.00 O ATOM 488 CB PHE A 31 5.483 5.175 -9.861 1.00 0.00 C ATOM 489 CG PHE A 31 6.317 6.126 -9.050 1.00 0.00 C ATOM 490 CD1 PHE A 31 6.128 7.495 -9.153 1.00 0.00 C ATOM 491 CD2 PHE A 31 7.290 5.651 -8.185 1.00 0.00 C ATOM 492 CE1 PHE A 31 6.893 8.372 -8.408 1.00 0.00 C ATOM 493 CE2 PHE A 31 8.057 6.524 -7.438 1.00 0.00 C ATOM 494 CZ PHE A 31 7.859 7.886 -7.550 1.00 0.00 C ATOM 0 H PHE A 31 4.511 5.013 -7.576 1.00 0.00 H new ATOM 0 HA PHE A 31 3.665 6.317 -9.773 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.804 4.154 -9.653 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.665 5.357 -10.920 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.374 7.881 -9.823 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.450 4.587 -8.094 1.00 0.00 H new ATOM 0 HE1 PHE A 31 6.735 9.437 -8.497 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.811 6.141 -6.767 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.459 8.570 -6.967 1.00 0.00 H new ATOM 504 N LYS A 32 3.276 3.068 -10.248 1.00 0.00 N ATOM 505 CA LYS A 32 2.583 2.077 -11.063 1.00 0.00 C ATOM 506 C LYS A 32 1.524 1.345 -10.245 1.00 0.00 C ATOM 507 O LYS A 32 0.563 0.809 -10.796 1.00 0.00 O ATOM 508 CB LYS A 32 3.582 1.072 -11.639 1.00 0.00 C ATOM 509 CG LYS A 32 4.010 0.003 -10.649 1.00 0.00 C ATOM 510 CD LYS A 32 5.436 -0.456 -10.904 1.00 0.00 C ATOM 511 CE LYS A 32 6.444 0.612 -10.510 1.00 0.00 C ATOM 512 NZ LYS A 32 7.686 0.530 -11.327 1.00 0.00 N ATOM 0 H LYS A 32 3.803 2.677 -9.467 1.00 0.00 H new ATOM 0 HA LYS A 32 2.088 2.598 -11.882 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.139 0.591 -12.511 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.465 1.609 -11.986 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.928 0.392 -9.634 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.335 -0.850 -10.719 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.632 -1.368 -10.341 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.557 -0.701 -11.959 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.995 1.598 -10.630 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.695 0.503 -9.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.348 1.274 -11.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.129 -0.401 -11.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.450 0.660 -12.332 1.00 0.00 H new ATOM 526 N ALA A 33 1.706 1.328 -8.929 1.00 0.00 N ATOM 527 CA ALA A 33 0.763 0.665 -8.036 1.00 0.00 C ATOM 528 C ALA A 33 0.472 -0.757 -8.503 1.00 0.00 C ATOM 529 O ALA A 33 -0.649 -1.248 -8.367 1.00 0.00 O ATOM 530 CB ALA A 33 -0.527 1.467 -7.941 1.00 0.00 C ATOM 0 H ALA A 33 2.498 1.766 -8.457 1.00 0.00 H new ATOM 0 HA ALA A 33 1.216 0.608 -7.046 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.222 0.960 -7.271 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.309 2.462 -7.553 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.975 1.554 -8.931 1.00 0.00 H new ATOM 536 N TYR A 34 1.487 -1.413 -9.055 1.00 0.00 N ATOM 537 CA TYR A 34 1.338 -2.778 -9.545 1.00 0.00 C ATOM 538 C TYR A 34 2.513 -3.645 -9.105 1.00 0.00 C ATOM 539 O TYR A 34 3.570 -3.671 -9.736 1.00 0.00 O ATOM 540 CB TYR A 34 1.228 -2.785 -11.071 1.00 0.00 C ATOM 541 CG TYR A 34 -0.114 -2.311 -11.583 1.00 0.00 C ATOM 542 CD1 TYR A 34 -1.270 -3.041 -11.337 1.00 0.00 C ATOM 543 CD2 TYR A 34 -0.225 -1.134 -12.313 1.00 0.00 C ATOM 544 CE1 TYR A 34 -2.498 -2.613 -11.804 1.00 0.00 C ATOM 545 CE2 TYR A 34 -1.449 -0.698 -12.782 1.00 0.00 C ATOM 546 CZ TYR A 34 -2.582 -1.440 -12.525 1.00 0.00 C ATOM 547 OH TYR A 34 -3.803 -1.010 -12.991 1.00 0.00 O ATOM 0 H TYR A 34 2.421 -1.022 -9.174 1.00 0.00 H new ATOM 0 HA TYR A 34 0.424 -3.193 -9.120 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.011 -2.150 -11.486 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.410 -3.796 -11.436 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.208 -3.959 -10.771 1.00 0.00 H new ATOM 0 HD2 TYR A 34 0.660 -0.550 -12.517 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.387 -3.193 -11.606 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.518 0.220 -13.347 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.518 -1.501 -12.535 1.00 0.00 H new ATOM 557 N PRO A 35 2.326 -4.376 -7.996 1.00 0.00 N ATOM 558 CA PRO A 35 3.358 -5.260 -7.446 1.00 0.00 C ATOM 559 C PRO A 35 3.604 -6.481 -8.326 1.00 0.00 C ATOM 560 O PRO A 35 2.828 -6.767 -9.238 1.00 0.00 O ATOM 561 CB PRO A 35 2.778 -5.683 -6.094 1.00 0.00 C ATOM 562 CG PRO A 35 1.303 -5.551 -6.256 1.00 0.00 C ATOM 563 CD PRO A 35 1.091 -4.395 -7.193 1.00 0.00 C ATOM 0 HA PRO A 35 4.325 -4.763 -7.374 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.059 -6.706 -5.846 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.146 -5.047 -5.289 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.872 -6.466 -6.662 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.820 -5.369 -5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.209 -4.540 -7.816 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.949 -3.460 -6.652 1.00 0.00 H new ATOM 571 N SER A 36 4.688 -7.197 -8.046 1.00 0.00 N ATOM 572 CA SER A 36 5.038 -8.386 -8.815 1.00 0.00 C ATOM 573 C SER A 36 4.772 -9.652 -8.007 1.00 0.00 C ATOM 574 O SER A 36 4.785 -9.630 -6.777 1.00 0.00 O ATOM 575 CB SER A 36 6.509 -8.333 -9.234 1.00 0.00 C ATOM 576 OG SER A 36 6.796 -7.138 -9.938 1.00 0.00 O ATOM 0 H SER A 36 5.339 -6.975 -7.293 1.00 0.00 H new ATOM 0 HA SER A 36 4.414 -8.409 -9.709 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.144 -8.400 -8.351 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.743 -9.193 -9.861 1.00 0.00 H new ATOM 0 HG SER A 36 7.742 -7.128 -10.193 1.00 0.00 H new ATOM 582 N GLU A 37 4.532 -10.755 -8.710 1.00 0.00 N ATOM 583 CA GLU A 37 4.262 -12.032 -8.058 1.00 0.00 C ATOM 584 C GLU A 37 5.092 -12.179 -6.786 1.00 0.00 C ATOM 585 O GLU A 37 4.669 -12.827 -5.829 1.00 0.00 O ATOM 586 CB GLU A 37 4.561 -13.190 -9.012 1.00 0.00 C ATOM 587 CG GLU A 37 3.484 -13.408 -10.062 1.00 0.00 C ATOM 588 CD GLU A 37 3.958 -14.274 -11.213 1.00 0.00 C ATOM 589 OE1 GLU A 37 4.629 -13.740 -12.120 1.00 0.00 O ATOM 590 OE2 GLU A 37 3.657 -15.486 -11.205 1.00 0.00 O ATOM 0 H GLU A 37 4.519 -10.790 -9.729 1.00 0.00 H new ATOM 0 HA GLU A 37 3.206 -12.057 -7.788 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.511 -13.002 -9.512 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.682 -14.105 -8.432 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.616 -13.874 -9.595 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.158 -12.442 -10.449 1.00 0.00 H new ATOM 597 N GLU A 38 6.275 -11.573 -6.784 1.00 0.00 N ATOM 598 CA GLU A 38 7.165 -11.638 -5.631 1.00 0.00 C ATOM 599 C GLU A 38 6.688 -10.703 -4.523 1.00 0.00 C ATOM 600 O GLU A 38 6.553 -11.110 -3.370 1.00 0.00 O ATOM 601 CB GLU A 38 8.594 -11.276 -6.039 1.00 0.00 C ATOM 602 CG GLU A 38 9.352 -12.423 -6.686 1.00 0.00 C ATOM 603 CD GLU A 38 8.634 -12.987 -7.897 1.00 0.00 C ATOM 604 OE1 GLU A 38 8.816 -12.437 -9.003 1.00 0.00 O ATOM 605 OE2 GLU A 38 7.891 -13.978 -7.738 1.00 0.00 O ATOM 0 H GLU A 38 6.639 -11.032 -7.568 1.00 0.00 H new ATOM 0 HA GLU A 38 7.152 -12.660 -5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.563 -10.435 -6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.141 -10.942 -5.157 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.342 -12.077 -6.984 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.498 -13.216 -5.953 1.00 0.00 H new ATOM 612 N GLU A 39 6.436 -9.449 -4.883 1.00 0.00 N ATOM 613 CA GLU A 39 5.976 -8.456 -3.919 1.00 0.00 C ATOM 614 C GLU A 39 4.715 -8.934 -3.206 1.00 0.00 C ATOM 615 O GLU A 39 4.639 -8.921 -1.977 1.00 0.00 O ATOM 616 CB GLU A 39 5.706 -7.122 -4.617 1.00 0.00 C ATOM 617 CG GLU A 39 6.910 -6.569 -5.361 1.00 0.00 C ATOM 618 CD GLU A 39 8.034 -6.160 -4.428 1.00 0.00 C ATOM 619 OE1 GLU A 39 7.764 -5.404 -3.471 1.00 0.00 O ATOM 620 OE2 GLU A 39 9.182 -6.595 -4.655 1.00 0.00 O ATOM 0 H GLU A 39 6.542 -9.096 -5.834 1.00 0.00 H new ATOM 0 HA GLU A 39 6.762 -8.317 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.883 -7.250 -5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.382 -6.392 -3.875 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.278 -7.321 -6.059 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.602 -5.707 -5.953 1.00 0.00 H new ATOM 627 N LYS A 40 3.724 -9.355 -3.985 1.00 0.00 N ATOM 628 CA LYS A 40 2.465 -9.838 -3.431 1.00 0.00 C ATOM 629 C LYS A 40 2.705 -10.991 -2.461 1.00 0.00 C ATOM 630 O LYS A 40 2.379 -10.896 -1.278 1.00 0.00 O ATOM 631 CB LYS A 40 1.529 -10.288 -4.554 1.00 0.00 C ATOM 632 CG LYS A 40 1.761 -9.561 -5.868 1.00 0.00 C ATOM 633 CD LYS A 40 0.546 -9.648 -6.775 1.00 0.00 C ATOM 634 CE LYS A 40 0.858 -9.140 -8.175 1.00 0.00 C ATOM 635 NZ LYS A 40 -0.239 -9.449 -9.134 1.00 0.00 N ATOM 0 H LYS A 40 3.769 -9.371 -5.004 1.00 0.00 H new ATOM 0 HA LYS A 40 1.998 -9.018 -2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.655 -11.359 -4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.497 -10.132 -4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.994 -8.515 -5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.626 -9.990 -6.374 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.205 -10.682 -6.830 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.270 -9.065 -6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.020 -8.063 -8.143 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.786 -9.591 -8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.033 -9.132 -10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.411 -10.475 -9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.106 -8.956 -8.840 1.00 0.00 H new ATOM 649 N GLN A 41 3.277 -12.077 -2.970 1.00 0.00 N ATOM 650 CA GLN A 41 3.560 -13.247 -2.148 1.00 0.00 C ATOM 651 C GLN A 41 4.274 -12.848 -0.861 1.00 0.00 C ATOM 652 O GLN A 41 4.083 -13.469 0.184 1.00 0.00 O ATOM 653 CB GLN A 41 4.412 -14.251 -2.928 1.00 0.00 C ATOM 654 CG GLN A 41 4.298 -15.676 -2.411 1.00 0.00 C ATOM 655 CD GLN A 41 2.861 -16.151 -2.320 1.00 0.00 C ATOM 656 OE1 GLN A 41 2.302 -16.665 -3.290 1.00 0.00 O ATOM 657 NE2 GLN A 41 2.254 -15.981 -1.151 1.00 0.00 N ATOM 0 H GLN A 41 3.553 -12.171 -3.947 1.00 0.00 H new ATOM 0 HA GLN A 41 2.611 -13.714 -1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 41 4.116 -14.229 -3.977 1.00 0.00 H new ATOM 0 HB3 GLN A 41 5.456 -13.940 -2.885 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.856 -16.343 -3.069 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.761 -15.739 -1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.755 -15.551 -0.374 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.287 -16.281 -1.030 1.00 0.00 H new ATOM 666 N MET A 42 5.098 -11.809 -0.945 1.00 0.00 N ATOM 667 CA MET A 42 5.841 -11.327 0.214 1.00 0.00 C ATOM 668 C MET A 42 4.902 -10.694 1.236 1.00 0.00 C ATOM 669 O MET A 42 4.934 -11.037 2.419 1.00 0.00 O ATOM 670 CB MET A 42 6.901 -10.312 -0.219 1.00 0.00 C ATOM 671 CG MET A 42 7.256 -9.306 0.864 1.00 0.00 C ATOM 672 SD MET A 42 8.364 -8.012 0.273 1.00 0.00 S ATOM 673 CE MET A 42 7.205 -6.921 -0.547 1.00 0.00 C ATOM 0 H MET A 42 5.268 -11.285 -1.803 1.00 0.00 H new ATOM 0 HA MET A 42 6.334 -12.180 0.679 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.803 -10.846 -0.518 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.542 -9.776 -1.098 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.342 -8.850 1.245 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.725 -9.827 1.699 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.747 -6.248 -1.211 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.497 -7.512 -1.128 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.665 -6.338 0.198 1.00 0.00 H new ATOM 683 N LEU A 43 4.067 -9.770 0.774 1.00 0.00 N ATOM 684 CA LEU A 43 3.119 -9.089 1.649 1.00 0.00 C ATOM 685 C LEU A 43 2.106 -10.073 2.225 1.00 0.00 C ATOM 686 O LEU A 43 1.745 -9.993 3.399 1.00 0.00 O ATOM 687 CB LEU A 43 2.393 -7.982 0.883 1.00 0.00 C ATOM 688 CG LEU A 43 3.281 -7.006 0.111 1.00 0.00 C ATOM 689 CD1 LEU A 43 2.551 -6.470 -1.111 1.00 0.00 C ATOM 690 CD2 LEU A 43 3.726 -5.863 1.012 1.00 0.00 C ATOM 0 H LEU A 43 4.027 -9.475 -0.202 1.00 0.00 H new ATOM 0 HA LEU A 43 3.677 -8.646 2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.702 -8.447 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.791 -7.412 1.591 1.00 0.00 H new ATOM 0 HG LEU A 43 4.167 -7.542 -0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.199 -5.777 -1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.283 -7.298 -1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.646 -5.950 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.357 -5.178 0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.851 -5.329 1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.289 -6.263 1.855 1.00 0.00 H new ATOM 702 N SER A 44 1.652 -11.003 1.390 1.00 0.00 N ATOM 703 CA SER A 44 0.679 -12.003 1.816 1.00 0.00 C ATOM 704 C SER A 44 1.131 -12.687 3.102 1.00 0.00 C ATOM 705 O SER A 44 0.313 -13.202 3.864 1.00 0.00 O ATOM 706 CB SER A 44 0.473 -13.046 0.715 1.00 0.00 C ATOM 707 OG SER A 44 -0.039 -14.255 1.248 1.00 0.00 O ATOM 0 H SER A 44 1.942 -11.085 0.416 1.00 0.00 H new ATOM 0 HA SER A 44 -0.267 -11.496 2.008 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.214 -12.656 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.420 -13.239 0.211 1.00 0.00 H new ATOM 0 HG SER A 44 -0.913 -14.445 0.848 1.00 0.00 H new ATOM 713 N GLU A 45 2.439 -12.689 3.337 1.00 0.00 N ATOM 714 CA GLU A 45 3.000 -13.311 4.530 1.00 0.00 C ATOM 715 C GLU A 45 2.745 -12.449 5.764 1.00 0.00 C ATOM 716 O GLU A 45 2.537 -12.964 6.863 1.00 0.00 O ATOM 717 CB GLU A 45 4.503 -13.537 4.356 1.00 0.00 C ATOM 718 CG GLU A 45 4.844 -14.570 3.294 1.00 0.00 C ATOM 719 CD GLU A 45 6.326 -14.612 2.975 1.00 0.00 C ATOM 720 OE1 GLU A 45 7.131 -14.213 3.841 1.00 0.00 O ATOM 721 OE2 GLU A 45 6.679 -15.044 1.858 1.00 0.00 O ATOM 0 H GLU A 45 3.130 -12.267 2.717 1.00 0.00 H new ATOM 0 HA GLU A 45 2.509 -14.274 4.671 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.977 -12.590 4.096 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.927 -13.854 5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.521 -15.554 3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.287 -14.348 2.384 1.00 0.00 H new ATOM 728 N LYS A 46 2.763 -11.134 5.574 1.00 0.00 N ATOM 729 CA LYS A 46 2.533 -10.199 6.669 1.00 0.00 C ATOM 730 C LYS A 46 1.040 -9.971 6.884 1.00 0.00 C ATOM 731 O LYS A 46 0.571 -9.889 8.020 1.00 0.00 O ATOM 732 CB LYS A 46 3.228 -8.866 6.383 1.00 0.00 C ATOM 733 CG LYS A 46 4.714 -9.003 6.101 1.00 0.00 C ATOM 734 CD LYS A 46 5.204 -7.920 5.155 1.00 0.00 C ATOM 735 CE LYS A 46 6.544 -8.286 4.536 1.00 0.00 C ATOM 736 NZ LYS A 46 7.658 -8.176 5.518 1.00 0.00 N ATOM 0 H LYS A 46 2.935 -10.691 4.671 1.00 0.00 H new ATOM 0 HA LYS A 46 2.951 -10.632 7.578 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.747 -8.391 5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.088 -8.203 7.237 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.269 -8.948 7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.914 -9.983 5.668 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.468 -7.764 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.297 -6.978 5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.500 -9.304 4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.743 -7.632 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.554 -8.434 5.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.717 -7.198 5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.482 -8.819 6.316 1.00 0.00 H new ATOM 750 N THR A 47 0.297 -9.870 5.787 1.00 0.00 N ATOM 751 CA THR A 47 -1.143 -9.651 5.856 1.00 0.00 C ATOM 752 C THR A 47 -1.890 -10.965 6.054 1.00 0.00 C ATOM 753 O THR A 47 -2.989 -10.988 6.604 1.00 0.00 O ATOM 754 CB THR A 47 -1.668 -8.961 4.583 1.00 0.00 C ATOM 755 OG1 THR A 47 -1.499 -9.825 3.453 1.00 0.00 O ATOM 756 CG2 THR A 47 -0.939 -7.649 4.338 1.00 0.00 C ATOM 0 H THR A 47 0.668 -9.936 4.839 1.00 0.00 H new ATOM 0 HA THR A 47 -1.323 -9.001 6.713 1.00 0.00 H new ATOM 0 HB THR A 47 -2.728 -8.748 4.722 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.211 -9.298 2.679 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.327 -7.180 3.434 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.094 -6.983 5.187 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.127 -7.842 4.218 1.00 0.00 H new ATOM 764 N ASN A 48 -1.284 -12.058 5.601 1.00 0.00 N ATOM 765 CA ASN A 48 -1.893 -13.377 5.728 1.00 0.00 C ATOM 766 C ASN A 48 -3.056 -13.536 4.753 1.00 0.00 C ATOM 767 O ASN A 48 -4.075 -14.146 5.080 1.00 0.00 O ATOM 768 CB ASN A 48 -2.380 -13.601 7.161 1.00 0.00 C ATOM 769 CG ASN A 48 -2.448 -15.071 7.526 1.00 0.00 C ATOM 770 OD1 ASN A 48 -1.882 -15.920 6.837 1.00 0.00 O ATOM 771 ND2 ASN A 48 -3.144 -15.379 8.615 1.00 0.00 N ATOM 0 H ASN A 48 -0.373 -12.056 5.143 1.00 0.00 H new ATOM 0 HA ASN A 48 -1.136 -14.124 5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.712 -13.088 7.853 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -3.367 -13.154 7.280 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.225 -16.352 8.910 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.597 -14.642 9.156 1.00 0.00 H new ATOM 778 N LEU A 49 -2.896 -12.984 3.556 1.00 0.00 N ATOM 779 CA LEU A 49 -3.933 -13.065 2.532 1.00 0.00 C ATOM 780 C LEU A 49 -3.503 -13.985 1.394 1.00 0.00 C ATOM 781 O LEU A 49 -2.449 -14.617 1.458 1.00 0.00 O ATOM 782 CB LEU A 49 -4.246 -11.671 1.985 1.00 0.00 C ATOM 783 CG LEU A 49 -4.452 -10.571 3.028 1.00 0.00 C ATOM 784 CD1 LEU A 49 -4.305 -9.198 2.392 1.00 0.00 C ATOM 785 CD2 LEU A 49 -5.815 -10.712 3.689 1.00 0.00 C ATOM 0 H LEU A 49 -2.059 -12.476 3.270 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.831 -13.479 2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.432 -11.370 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -5.145 -11.736 1.373 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.686 -10.676 3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.455 -8.428 3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.306 -9.099 1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.048 -9.081 1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.944 -9.921 4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.596 -10.633 2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.882 -11.683 4.180 1.00 0.00 H new ATOM 797 N SER A 50 -4.326 -14.053 0.352 1.00 0.00 N ATOM 798 CA SER A 50 -4.032 -14.897 -0.800 1.00 0.00 C ATOM 799 C SER A 50 -3.677 -14.050 -2.018 1.00 0.00 C ATOM 800 O SER A 50 -4.356 -13.069 -2.326 1.00 0.00 O ATOM 801 CB SER A 50 -5.230 -15.794 -1.120 1.00 0.00 C ATOM 802 OG SER A 50 -5.334 -16.857 -0.190 1.00 0.00 O ATOM 0 H SER A 50 -5.201 -13.534 0.282 1.00 0.00 H new ATOM 0 HA SER A 50 -3.174 -15.522 -0.552 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.145 -15.203 -1.105 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.128 -16.197 -2.128 1.00 0.00 H new ATOM 0 HG SER A 50 -6.108 -17.414 -0.415 1.00 0.00 H new ATOM 808 N LEU A 51 -2.608 -14.434 -2.706 1.00 0.00 N ATOM 809 CA LEU A 51 -2.160 -13.710 -3.891 1.00 0.00 C ATOM 810 C LEU A 51 -3.347 -13.146 -4.665 1.00 0.00 C ATOM 811 O LEU A 51 -3.311 -12.007 -5.133 1.00 0.00 O ATOM 812 CB LEU A 51 -1.339 -14.631 -4.795 1.00 0.00 C ATOM 813 CG LEU A 51 0.090 -14.925 -4.335 1.00 0.00 C ATOM 814 CD1 LEU A 51 0.750 -15.939 -5.256 1.00 0.00 C ATOM 815 CD2 LEU A 51 0.906 -13.642 -4.279 1.00 0.00 C ATOM 0 H LEU A 51 -2.035 -15.242 -2.464 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.534 -12.879 -3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.870 -15.578 -4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.295 -14.186 -5.789 1.00 0.00 H new ATOM 0 HG LEU A 51 0.048 -15.350 -3.332 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.766 -16.135 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.178 -16.867 -5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.780 -15.543 -6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.920 -13.870 -3.950 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.939 -13.188 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.444 -12.947 -3.577 1.00 0.00 H new ATOM 827 N LEU A 52 -4.398 -13.948 -4.794 1.00 0.00 N ATOM 828 CA LEU A 52 -5.598 -13.527 -5.509 1.00 0.00 C ATOM 829 C LEU A 52 -6.207 -12.285 -4.867 1.00 0.00 C ATOM 830 O LEU A 52 -6.539 -11.319 -5.554 1.00 0.00 O ATOM 831 CB LEU A 52 -6.625 -14.660 -5.532 1.00 0.00 C ATOM 832 CG LEU A 52 -8.047 -14.269 -5.934 1.00 0.00 C ATOM 833 CD1 LEU A 52 -8.092 -13.842 -7.393 1.00 0.00 C ATOM 834 CD2 LEU A 52 -9.009 -15.421 -5.684 1.00 0.00 C ATOM 0 H LEU A 52 -4.444 -14.893 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.314 -13.281 -6.532 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -6.273 -15.429 -6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.660 -15.112 -4.541 1.00 0.00 H new ATOM 0 HG LEU A 52 -8.357 -13.424 -5.320 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -9.112 -13.567 -7.660 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.435 -12.985 -7.542 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -7.761 -14.667 -8.024 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -10.016 -15.124 -5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -8.701 -16.286 -6.271 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -9.000 -15.679 -4.625 1.00 0.00 H new ATOM 846 N GLN A 53 -6.350 -12.318 -3.546 1.00 0.00 N ATOM 847 CA GLN A 53 -6.919 -11.194 -2.811 1.00 0.00 C ATOM 848 C GLN A 53 -6.012 -9.971 -2.902 1.00 0.00 C ATOM 849 O GLN A 53 -6.487 -8.846 -3.063 1.00 0.00 O ATOM 850 CB GLN A 53 -7.138 -11.574 -1.346 1.00 0.00 C ATOM 851 CG GLN A 53 -8.368 -12.439 -1.120 1.00 0.00 C ATOM 852 CD GLN A 53 -8.328 -13.174 0.206 1.00 0.00 C ATOM 853 OE1 GLN A 53 -8.394 -14.402 0.250 1.00 0.00 O ATOM 854 NE2 GLN A 53 -8.220 -12.423 1.296 1.00 0.00 N ATOM 0 H GLN A 53 -6.080 -13.110 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.880 -10.946 -3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.259 -12.105 -0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.230 -10.664 -0.753 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.260 -11.813 -1.158 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.452 -13.163 -1.930 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.168 -11.408 1.213 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.189 -12.861 2.216 1.00 0.00 H new ATOM 863 N ILE A 54 -4.708 -10.198 -2.796 1.00 0.00 N ATOM 864 CA ILE A 54 -3.736 -9.114 -2.866 1.00 0.00 C ATOM 865 C ILE A 54 -3.977 -8.238 -4.091 1.00 0.00 C ATOM 866 O ILE A 54 -4.386 -7.084 -3.970 1.00 0.00 O ATOM 867 CB ILE A 54 -2.294 -9.653 -2.910 1.00 0.00 C ATOM 868 CG1 ILE A 54 -2.023 -10.547 -1.699 1.00 0.00 C ATOM 869 CG2 ILE A 54 -1.299 -8.503 -2.959 1.00 0.00 C ATOM 870 CD1 ILE A 54 -2.234 -9.850 -0.374 1.00 0.00 C ATOM 0 H ILE A 54 -4.300 -11.123 -2.661 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.864 -8.516 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.173 -10.251 -3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.674 -11.420 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -0.997 -10.912 -1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.285 -8.901 -2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.481 -7.903 -3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.418 -7.881 -2.072 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.024 -10.544 0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.564 -8.993 -0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.267 -9.509 -0.302 1.00 0.00 H new ATOM 882 N SER A 55 -3.722 -8.796 -5.270 1.00 0.00 N ATOM 883 CA SER A 55 -3.909 -8.065 -6.518 1.00 0.00 C ATOM 884 C SER A 55 -5.326 -7.507 -6.613 1.00 0.00 C ATOM 885 O SER A 55 -5.526 -6.352 -6.986 1.00 0.00 O ATOM 886 CB SER A 55 -3.627 -8.976 -7.714 1.00 0.00 C ATOM 887 OG SER A 55 -3.493 -8.223 -8.908 1.00 0.00 O ATOM 0 H SER A 55 -3.385 -9.752 -5.387 1.00 0.00 H new ATOM 0 HA SER A 55 -3.207 -7.232 -6.531 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.715 -9.545 -7.535 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.436 -9.698 -7.824 1.00 0.00 H new ATOM 0 HG SER A 55 -3.312 -8.828 -9.658 1.00 0.00 H new ATOM 893 N ASN A 56 -6.306 -8.337 -6.272 1.00 0.00 N ATOM 894 CA ASN A 56 -7.705 -7.927 -6.319 1.00 0.00 C ATOM 895 C ASN A 56 -7.914 -6.617 -5.565 1.00 0.00 C ATOM 896 O ASN A 56 -8.558 -5.696 -6.068 1.00 0.00 O ATOM 897 CB ASN A 56 -8.598 -9.019 -5.725 1.00 0.00 C ATOM 898 CG ASN A 56 -8.641 -10.264 -6.589 1.00 0.00 C ATOM 899 OD1 ASN A 56 -7.959 -10.349 -7.610 1.00 0.00 O ATOM 900 ND2 ASN A 56 -9.446 -11.239 -6.182 1.00 0.00 N ATOM 0 H ASN A 56 -6.158 -9.297 -5.960 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.978 -7.772 -7.363 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.234 -9.282 -4.732 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.609 -8.631 -5.602 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.517 -12.101 -6.723 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.993 -11.126 -5.329 1.00 0.00 H new ATOM 907 N TRP A 57 -7.366 -6.542 -4.358 1.00 0.00 N ATOM 908 CA TRP A 57 -7.492 -5.345 -3.534 1.00 0.00 C ATOM 909 C TRP A 57 -6.864 -4.140 -4.226 1.00 0.00 C ATOM 910 O TRP A 57 -7.415 -3.040 -4.200 1.00 0.00 O ATOM 911 CB TRP A 57 -6.835 -5.567 -2.171 1.00 0.00 C ATOM 912 CG TRP A 57 -6.642 -4.301 -1.392 1.00 0.00 C ATOM 913 CD1 TRP A 57 -7.533 -3.724 -0.533 1.00 0.00 C ATOM 914 CD2 TRP A 57 -5.486 -3.457 -1.402 1.00 0.00 C ATOM 915 NE1 TRP A 57 -7.000 -2.571 -0.008 1.00 0.00 N ATOM 916 CE2 TRP A 57 -5.745 -2.385 -0.525 1.00 0.00 C ATOM 917 CE3 TRP A 57 -4.256 -3.502 -2.064 1.00 0.00 C ATOM 918 CZ2 TRP A 57 -4.820 -1.370 -0.297 1.00 0.00 C ATOM 919 CZ3 TRP A 57 -3.340 -2.494 -1.837 1.00 0.00 C ATOM 920 CH2 TRP A 57 -3.625 -1.440 -0.959 1.00 0.00 C ATOM 0 H TRP A 57 -6.830 -7.296 -3.928 1.00 0.00 H new ATOM 0 HA TRP A 57 -8.553 -5.144 -3.388 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -7.448 -6.254 -1.588 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -5.867 -6.047 -2.316 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.512 -4.116 -0.300 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.464 -1.954 0.659 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -4.026 -4.311 -2.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.038 -0.556 0.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.387 -2.518 -2.345 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -2.887 -0.668 -0.802 1.00 0.00 H new ATOM 931 N PHE A 58 -5.707 -4.355 -4.844 1.00 0.00 N ATOM 932 CA PHE A 58 -5.003 -3.286 -5.542 1.00 0.00 C ATOM 933 C PHE A 58 -5.884 -2.672 -6.625 1.00 0.00 C ATOM 934 O PHE A 58 -5.895 -1.455 -6.815 1.00 0.00 O ATOM 935 CB PHE A 58 -3.709 -3.819 -6.162 1.00 0.00 C ATOM 936 CG PHE A 58 -2.523 -3.726 -5.246 1.00 0.00 C ATOM 937 CD1 PHE A 58 -1.774 -2.562 -5.176 1.00 0.00 C ATOM 938 CD2 PHE A 58 -2.157 -4.803 -4.454 1.00 0.00 C ATOM 939 CE1 PHE A 58 -0.681 -2.475 -4.334 1.00 0.00 C ATOM 940 CE2 PHE A 58 -1.065 -4.721 -3.610 1.00 0.00 C ATOM 941 CZ PHE A 58 -0.327 -3.555 -3.549 1.00 0.00 C ATOM 0 H PHE A 58 -5.237 -5.260 -4.875 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.757 -2.511 -4.816 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.855 -4.860 -6.449 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.497 -3.263 -7.075 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.047 -1.714 -5.786 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.731 -5.717 -4.497 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.104 -1.563 -4.290 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.789 -5.568 -2.999 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.525 -3.488 -2.889 1.00 0.00 H new ATOM 951 N ILE A 59 -6.621 -3.521 -7.333 1.00 0.00 N ATOM 952 CA ILE A 59 -7.506 -3.062 -8.397 1.00 0.00 C ATOM 953 C ILE A 59 -8.381 -1.907 -7.923 1.00 0.00 C ATOM 954 O ILE A 59 -8.178 -0.760 -8.317 1.00 0.00 O ATOM 955 CB ILE A 59 -8.409 -4.200 -8.908 1.00 0.00 C ATOM 956 CG1 ILE A 59 -7.560 -5.326 -9.502 1.00 0.00 C ATOM 957 CG2 ILE A 59 -9.394 -3.671 -9.939 1.00 0.00 C ATOM 958 CD1 ILE A 59 -8.353 -6.572 -9.831 1.00 0.00 C ATOM 0 H ILE A 59 -6.623 -4.531 -7.189 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.869 -2.721 -9.213 1.00 0.00 H new ATOM 0 HB ILE A 59 -8.974 -4.602 -8.067 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.074 -4.964 -10.408 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.769 -5.584 -8.798 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -10.025 -4.487 -10.291 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -10.017 -2.900 -9.485 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -8.847 -3.247 -10.781 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.687 -7.328 -10.248 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -8.817 -6.958 -8.923 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.127 -6.329 -10.559 1.00 0.00 H new ATOM 970 N ASN A 60 -9.355 -2.219 -7.074 1.00 0.00 N ATOM 971 CA ASN A 60 -10.261 -1.207 -6.545 1.00 0.00 C ATOM 972 C ASN A 60 -9.506 -0.194 -5.688 1.00 0.00 C ATOM 973 O ASN A 60 -9.843 0.989 -5.666 1.00 0.00 O ATOM 974 CB ASN A 60 -11.369 -1.865 -5.719 1.00 0.00 C ATOM 975 CG ASN A 60 -12.176 -0.855 -4.926 1.00 0.00 C ATOM 976 OD1 ASN A 60 -12.031 -0.747 -3.708 1.00 0.00 O ATOM 977 ND2 ASN A 60 -13.033 -0.111 -5.615 1.00 0.00 N ATOM 0 H ASN A 60 -9.537 -3.165 -6.738 1.00 0.00 H new ATOM 0 HA ASN A 60 -10.709 -0.681 -7.388 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -12.034 -2.417 -6.383 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -10.927 -2.590 -5.036 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -13.605 0.585 -5.136 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -13.120 -0.235 -6.624 1.00 0.00 H new ATOM 984 N ALA A 61 -8.483 -0.669 -4.986 1.00 0.00 N ATOM 985 CA ALA A 61 -7.678 0.194 -4.130 1.00 0.00 C ATOM 986 C ALA A 61 -7.009 1.300 -4.939 1.00 0.00 C ATOM 987 O ALA A 61 -6.836 2.419 -4.455 1.00 0.00 O ATOM 988 CB ALA A 61 -6.633 -0.625 -3.387 1.00 0.00 C ATOM 0 H ALA A 61 -8.192 -1.647 -4.993 1.00 0.00 H new ATOM 0 HA ALA A 61 -8.341 0.662 -3.402 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.039 0.033 -2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -7.129 -1.374 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.981 -1.121 -4.106 1.00 0.00 H new ATOM 994 N ARG A 62 -6.634 0.979 -6.173 1.00 0.00 N ATOM 995 CA ARG A 62 -5.982 1.945 -7.049 1.00 0.00 C ATOM 996 C ARG A 62 -6.988 2.962 -7.582 1.00 0.00 C ATOM 997 O ARG A 62 -6.630 3.868 -8.334 1.00 0.00 O ATOM 998 CB ARG A 62 -5.299 1.229 -8.215 1.00 0.00 C ATOM 999 CG ARG A 62 -4.018 0.510 -7.822 1.00 0.00 C ATOM 1000 CD ARG A 62 -3.549 -0.432 -8.920 1.00 0.00 C ATOM 1001 NE ARG A 62 -2.911 0.285 -10.021 1.00 0.00 N ATOM 1002 CZ ARG A 62 -3.579 0.799 -11.047 1.00 0.00 C ATOM 1003 NH1 ARG A 62 -4.898 0.677 -11.113 1.00 0.00 N ATOM 1004 NH2 ARG A 62 -2.928 1.438 -12.011 1.00 0.00 N ATOM 0 H ARG A 62 -6.771 0.058 -6.589 1.00 0.00 H new ATOM 0 HA ARG A 62 -5.229 2.475 -6.466 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -5.994 0.507 -8.644 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.073 1.956 -8.995 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.238 1.242 -7.612 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -4.183 -0.053 -6.903 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.847 -1.154 -8.503 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.400 -0.997 -9.300 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.897 0.397 -10.001 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.402 0.187 -10.374 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.408 1.073 -11.903 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.914 1.535 -11.964 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.442 1.832 -12.799 1.00 0.00 H new ATOM 1018 N ARG A 63 -8.247 2.804 -7.187 1.00 0.00 N ATOM 1019 CA ARG A 63 -9.304 3.706 -7.626 1.00 0.00 C ATOM 1020 C ARG A 63 -9.679 4.685 -6.517 1.00 0.00 C ATOM 1021 O ARG A 63 -10.286 5.725 -6.772 1.00 0.00 O ATOM 1022 CB ARG A 63 -10.538 2.910 -8.056 1.00 0.00 C ATOM 1023 CG ARG A 63 -10.534 2.530 -9.528 1.00 0.00 C ATOM 1024 CD ARG A 63 -9.494 1.461 -9.825 1.00 0.00 C ATOM 1025 NE ARG A 63 -9.395 1.176 -11.254 1.00 0.00 N ATOM 1026 CZ ARG A 63 -8.905 2.034 -12.141 1.00 0.00 C ATOM 1027 NH1 ARG A 63 -8.472 3.225 -11.749 1.00 0.00 N ATOM 1028 NH2 ARG A 63 -8.847 1.702 -13.425 1.00 0.00 N ATOM 0 H ARG A 63 -8.560 2.060 -6.564 1.00 0.00 H new ATOM 0 HA ARG A 63 -8.931 4.274 -8.478 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.602 2.003 -7.455 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -11.431 3.497 -7.843 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -11.521 2.168 -9.814 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -10.331 3.414 -10.133 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.523 1.786 -9.452 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -9.751 0.547 -9.290 1.00 0.00 H new ATOM 0 HE ARG A 63 -9.720 0.269 -11.589 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -8.515 3.484 -10.763 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -8.096 3.882 -12.433 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -9.179 0.787 -13.731 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -8.470 2.362 -14.106 1.00 0.00 H new ATOM 1042 N ARG A 64 -9.313 4.344 -5.285 1.00 0.00 N ATOM 1043 CA ARG A 64 -9.612 5.192 -4.137 1.00 0.00 C ATOM 1044 C ARG A 64 -8.342 5.520 -3.358 1.00 0.00 C ATOM 1045 O ARG A 64 -8.133 6.661 -2.945 1.00 0.00 O ATOM 1046 CB ARG A 64 -10.623 4.504 -3.218 1.00 0.00 C ATOM 1047 CG ARG A 64 -12.071 4.778 -3.592 1.00 0.00 C ATOM 1048 CD ARG A 64 -13.030 3.951 -2.750 1.00 0.00 C ATOM 1049 NE ARG A 64 -13.424 4.646 -1.527 1.00 0.00 N ATOM 1050 CZ ARG A 64 -13.865 4.026 -0.439 1.00 0.00 C ATOM 1051 NH1 ARG A 64 -13.967 2.704 -0.421 1.00 0.00 N ATOM 1052 NH2 ARG A 64 -14.204 4.727 0.635 1.00 0.00 N ATOM 0 H ARG A 64 -8.809 3.487 -5.057 1.00 0.00 H new ATOM 0 HA ARG A 64 -10.042 6.123 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -10.448 3.428 -3.240 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.453 4.834 -2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.288 5.838 -3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -12.224 4.552 -4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -13.919 3.718 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -12.560 3.002 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 64 -13.357 5.664 -1.508 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -13.706 2.161 -1.244 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -14.306 2.230 0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -14.126 5.744 0.626 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -14.543 4.249 1.470 1.00 0.00 H new ATOM 1066 N ILE A 65 -7.498 4.513 -3.161 1.00 0.00 N ATOM 1067 CA ILE A 65 -6.249 4.695 -2.433 1.00 0.00 C ATOM 1068 C ILE A 65 -5.206 5.397 -3.296 1.00 0.00 C ATOM 1069 O ILE A 65 -4.798 6.522 -3.005 1.00 0.00 O ATOM 1070 CB ILE A 65 -5.677 3.349 -1.950 1.00 0.00 C ATOM 1071 CG1 ILE A 65 -6.715 2.602 -1.109 1.00 0.00 C ATOM 1072 CG2 ILE A 65 -4.401 3.571 -1.152 1.00 0.00 C ATOM 1073 CD1 ILE A 65 -6.250 1.239 -0.647 1.00 0.00 C ATOM 0 H ILE A 65 -7.657 3.563 -3.496 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.477 5.316 -1.566 1.00 0.00 H new ATOM 0 HB ILE A 65 -5.436 2.740 -2.821 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -6.967 3.206 -0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -7.629 2.487 -1.692 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -4.009 2.610 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.661 4.066 -1.780 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -4.618 4.196 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -7.036 0.767 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -6.025 0.618 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -5.354 1.348 -0.037 1.00 0.00 H new ATOM 1085 N LEU A 66 -4.779 4.726 -4.361 1.00 0.00 N ATOM 1086 CA LEU A 66 -3.785 5.286 -5.269 1.00 0.00 C ATOM 1087 C LEU A 66 -4.041 6.770 -5.510 1.00 0.00 C ATOM 1088 O LEU A 66 -3.156 7.612 -5.353 1.00 0.00 O ATOM 1089 CB LEU A 66 -3.800 4.532 -6.600 1.00 0.00 C ATOM 1090 CG LEU A 66 -3.098 5.222 -7.770 1.00 0.00 C ATOM 1091 CD1 LEU A 66 -1.753 5.781 -7.332 1.00 0.00 C ATOM 1092 CD2 LEU A 66 -2.922 4.255 -8.932 1.00 0.00 C ATOM 0 H LEU A 66 -5.106 3.794 -4.616 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.804 5.176 -4.806 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.336 3.557 -6.448 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -4.838 4.351 -6.881 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.722 6.051 -8.104 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.268 6.268 -8.178 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.903 6.507 -6.533 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.122 4.969 -6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -2.421 4.763 -9.756 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.320 3.405 -8.610 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.899 3.903 -9.264 1.00 0.00 H new ATOM 1104 N PRO A 67 -5.281 7.102 -5.898 1.00 0.00 N ATOM 1105 CA PRO A 67 -5.684 8.486 -6.165 1.00 0.00 C ATOM 1106 C PRO A 67 -5.751 9.326 -4.894 1.00 0.00 C ATOM 1107 O PRO A 67 -5.682 10.554 -4.946 1.00 0.00 O ATOM 1108 CB PRO A 67 -7.077 8.337 -6.782 1.00 0.00 C ATOM 1109 CG PRO A 67 -7.589 7.042 -6.254 1.00 0.00 C ATOM 1110 CD PRO A 67 -6.387 6.151 -6.104 1.00 0.00 C ATOM 0 HA PRO A 67 -4.971 9.001 -6.808 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.726 9.165 -6.498 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.029 8.329 -7.871 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.092 7.182 -5.297 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.317 6.603 -6.936 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.494 5.470 -5.259 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.229 5.537 -6.990 1.00 0.00 H new ATOM 1118 N ASP A 68 -5.886 8.656 -3.755 1.00 0.00 N ATOM 1119 CA ASP A 68 -5.961 9.342 -2.470 1.00 0.00 C ATOM 1120 C ASP A 68 -4.569 9.717 -1.972 1.00 0.00 C ATOM 1121 O ASP A 68 -4.392 10.733 -1.301 1.00 0.00 O ATOM 1122 CB ASP A 68 -6.665 8.459 -1.437 1.00 0.00 C ATOM 1123 CG ASP A 68 -6.521 8.993 -0.026 1.00 0.00 C ATOM 1124 OD1 ASP A 68 -5.371 9.176 0.425 1.00 0.00 O ATOM 1125 OD2 ASP A 68 -7.558 9.227 0.629 1.00 0.00 O ATOM 0 H ASP A 68 -5.946 7.640 -3.695 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.537 10.257 -2.608 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.723 8.384 -1.688 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -6.254 7.451 -1.485 1.00 0.00 H new