USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 510 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 51 MET CE :methyl -119:sc= 0 (180deg=-0.0869) USER MOD Set 1.2: A 61 MET CE :methyl -110:sc= -3.77! (180deg=-7.83!) USER MOD Set 2.1: A 38 GLN : amide:sc= -7.77! C(o=-7.8!,f=-15!) USER MOD Set 2.2: A 59 GLN :FLIP amide:sc=-0.00932 F(o=-9.4!,f=-7.8) USER MOD Set 3.1: A 54 THR OG1 : rot 180:sc= -0.2 USER MOD Set 3.2: A 55 ASN : amide:sc= -0.167 X(o=-0.37,f=-0.036) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -109:sc= 1.22 USER MOD Single : A 28 THR OG1 : rot 63:sc= -2.57! USER MOD Single : A 29 ASN :FLIP amide:sc= -0.521 F(o=-2,f=-0.52) USER MOD Single : A 34 ASN : amide:sc= -4.14! C(o=-4.1!,f=-12!) USER MOD Single : A 37 GLN :FLIP amide:sc= -1.84! C(o=-7.7!,f=-1.8!) USER MOD Single : A 40 ASN : amide:sc= -0.0369 X(o=-0.037,f=-0.04) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.687 F(o=-2.3!,f=-0.69) USER MOD Single : A 48 TYR OH : rot 141:sc= 0.374 USER MOD Single : A 50 LYS NZ :NH3+ 138:sc= 1.24 (180deg=0.952) USER MOD Single : A 52 CYS SG : rot 3:sc= 1.32 USER MOD Single : A 56 ASN : amide:sc= -7.02! C(o=-7!,f=-11!) USER MOD Single : A 62 SER OG : rot -66:sc= 1.38 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 172:sc= 1.2 USER MOD Single : A 67 ASN : amide:sc= -0.0311 X(o=-0.031,f=-0.081) USER MOD Single : A 69 GLN :FLIP amide:sc= -4.79! C(o=-11!,f=-4.8!) USER MOD Single : A 71 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0267) USER MOD Single : A 74 HIS :FLIP no HE2:sc= 0.0935 F(o=-0.41,f=0.094) USER MOD Single : A 78 THR OG1 : rot 80:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 196 N VAL A 14 -7.645 8.181 -0.799 1.00 0.00 N ATOM 197 CA VAL A 14 -7.291 8.655 -2.136 1.00 0.00 C ATOM 198 C VAL A 14 -5.904 9.289 -2.138 1.00 0.00 C ATOM 199 O VAL A 14 -5.138 9.119 -3.088 1.00 0.00 O ATOM 200 CB VAL A 14 -8.331 9.666 -2.680 1.00 0.00 C ATOM 201 CG1 VAL A 14 -7.849 10.328 -3.963 1.00 0.00 C ATOM 202 CG2 VAL A 14 -9.662 8.975 -2.923 1.00 0.00 C ATOM 0 HA VAL A 14 -7.286 7.785 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 14 -8.460 10.443 -1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.604 11.031 -4.316 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.919 10.862 -3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.679 9.566 -4.724 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.383 9.698 -3.305 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.529 8.175 -3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.030 8.555 -1.987 1.00 0.00 H new ATOM 212 N THR A 15 -5.581 10.009 -1.072 1.00 0.00 N ATOM 213 CA THR A 15 -4.249 10.584 -0.924 1.00 0.00 C ATOM 214 C THR A 15 -3.185 9.488 -1.045 1.00 0.00 C ATOM 215 O THR A 15 -2.277 9.561 -1.892 1.00 0.00 O ATOM 216 CB THR A 15 -4.105 11.302 0.432 1.00 0.00 C ATOM 217 OG1 THR A 15 -5.227 12.171 0.645 1.00 0.00 O ATOM 218 CG2 THR A 15 -2.819 12.116 0.484 1.00 0.00 C ATOM 0 H THR A 15 -6.218 10.209 -0.301 1.00 0.00 H new ATOM 0 HA THR A 15 -4.106 11.316 -1.719 1.00 0.00 H new ATOM 0 HB THR A 15 -4.070 10.545 1.215 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.131 12.623 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.742 12.613 1.451 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.964 11.454 0.346 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.830 12.864 -0.308 1.00 0.00 H new ATOM 226 N GLU A 16 -3.325 8.457 -0.213 1.00 0.00 N ATOM 227 CA GLU A 16 -2.472 7.301 -0.269 1.00 0.00 C ATOM 228 C GLU A 16 -2.425 6.691 -1.667 1.00 0.00 C ATOM 229 O GLU A 16 -1.349 6.572 -2.245 1.00 0.00 O ATOM 230 CB GLU A 16 -2.951 6.265 0.737 1.00 0.00 C ATOM 231 CG GLU A 16 -2.357 6.442 2.122 1.00 0.00 C ATOM 232 CD GLU A 16 -3.053 7.502 2.947 1.00 0.00 C ATOM 233 OE1 GLU A 16 -2.651 8.684 2.869 1.00 0.00 O ATOM 234 OE2 GLU A 16 -3.996 7.148 3.691 1.00 0.00 O ATOM 0 H GLU A 16 -4.038 8.413 0.515 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.460 7.620 -0.020 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.038 6.315 0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.701 5.270 0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.404 5.491 2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.303 6.702 2.026 1.00 0.00 H new ATOM 241 N LEU A 17 -3.583 6.328 -2.228 1.00 0.00 N ATOM 242 CA LEU A 17 -3.597 5.622 -3.508 1.00 0.00 C ATOM 243 C LEU A 17 -2.918 6.434 -4.605 1.00 0.00 C ATOM 244 O LEU A 17 -2.258 5.872 -5.474 1.00 0.00 O ATOM 245 CB LEU A 17 -5.014 5.182 -3.936 1.00 0.00 C ATOM 246 CG LEU A 17 -6.106 6.255 -4.054 1.00 0.00 C ATOM 247 CD1 LEU A 17 -5.973 7.055 -5.346 1.00 0.00 C ATOM 248 CD2 LEU A 17 -7.476 5.607 -3.990 1.00 0.00 C ATOM 0 H LEU A 17 -4.503 6.507 -1.825 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.020 4.710 -3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.930 4.686 -4.903 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.359 4.434 -3.223 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.986 6.945 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.763 7.804 -5.393 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.002 7.550 -5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.058 6.383 -6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.246 6.374 -4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.581 4.896 -4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.587 5.084 -3.040 1.00 0.00 H new ATOM 260 N GLU A 18 -3.060 7.748 -4.546 1.00 0.00 N ATOM 261 CA GLU A 18 -2.431 8.630 -5.520 1.00 0.00 C ATOM 262 C GLU A 18 -0.909 8.573 -5.406 1.00 0.00 C ATOM 263 O GLU A 18 -0.202 8.571 -6.416 1.00 0.00 O ATOM 264 CB GLU A 18 -2.931 10.065 -5.344 1.00 0.00 C ATOM 265 CG GLU A 18 -2.251 11.059 -6.265 1.00 0.00 C ATOM 266 CD GLU A 18 -2.937 12.402 -6.289 1.00 0.00 C ATOM 267 OE1 GLU A 18 -2.996 13.064 -5.234 1.00 0.00 O ATOM 268 OE2 GLU A 18 -3.425 12.799 -7.368 1.00 0.00 O ATOM 0 H GLU A 18 -3.607 8.230 -3.832 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.707 8.287 -6.517 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.006 10.092 -5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.773 10.372 -4.310 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.216 11.191 -5.948 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.226 10.652 -7.276 1.00 0.00 H new ATOM 275 N CYS A 19 -0.407 8.485 -4.181 1.00 0.00 N ATOM 276 CA CYS A 19 1.034 8.390 -3.959 1.00 0.00 C ATOM 277 C CYS A 19 1.493 6.941 -4.062 1.00 0.00 C ATOM 278 O CYS A 19 2.674 6.636 -3.909 1.00 0.00 O ATOM 279 CB CYS A 19 1.434 9.007 -2.616 1.00 0.00 C ATOM 280 SG CYS A 19 1.271 10.824 -2.582 1.00 0.00 S ATOM 0 H CYS A 19 -0.970 8.477 -3.330 1.00 0.00 H new ATOM 0 HA CYS A 19 1.536 8.963 -4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.815 8.578 -1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.466 8.737 -2.393 1.00 0.00 H new ATOM 285 N ILE A 20 0.537 6.049 -4.274 1.00 0.00 N ATOM 286 CA ILE A 20 0.843 4.654 -4.582 1.00 0.00 C ATOM 287 C ILE A 20 0.838 4.403 -6.101 1.00 0.00 C ATOM 288 O ILE A 20 1.512 3.499 -6.602 1.00 0.00 O ATOM 289 CB ILE A 20 -0.158 3.693 -3.899 1.00 0.00 C ATOM 290 CG1 ILE A 20 -0.108 3.865 -2.380 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.139 2.245 -4.273 1.00 0.00 C ATOM 292 CD1 ILE A 20 -1.164 3.073 -1.646 1.00 0.00 C ATOM 0 H ILE A 20 -0.460 6.264 -4.239 1.00 0.00 H new ATOM 0 HA ILE A 20 1.842 4.456 -4.194 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.160 3.940 -4.250 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.876 3.563 -2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.225 4.921 -2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.578 1.588 -3.781 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.059 2.125 -5.353 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.148 1.986 -3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.067 3.244 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.153 3.391 -1.977 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.035 2.011 -1.857 1.00 0.00 H new ATOM 304 N ARG A 21 0.091 5.215 -6.836 1.00 0.00 N ATOM 305 CA ARG A 21 -0.121 4.973 -8.266 1.00 0.00 C ATOM 306 C ARG A 21 1.027 5.464 -9.136 1.00 0.00 C ATOM 307 O ARG A 21 1.151 5.044 -10.285 1.00 0.00 O ATOM 308 CB ARG A 21 -1.402 5.634 -8.741 1.00 0.00 C ATOM 309 CG ARG A 21 -2.665 4.925 -8.276 1.00 0.00 C ATOM 310 CD ARG A 21 -3.114 3.862 -9.265 1.00 0.00 C ATOM 311 NE ARG A 21 -3.838 4.448 -10.389 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.641 4.123 -11.663 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.687 3.260 -12.000 1.00 0.00 N ATOM 314 NH2 ARG A 21 -4.396 4.682 -12.597 1.00 0.00 N ATOM 0 H ARG A 21 -0.379 6.045 -6.473 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.185 3.890 -8.373 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.422 6.664 -8.385 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.398 5.673 -9.830 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.486 4.465 -7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.463 5.655 -8.141 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.245 3.318 -9.635 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.752 3.138 -8.758 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.543 5.155 -10.183 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.100 2.842 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.543 3.016 -12.980 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.118 5.353 -12.335 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.255 4.441 -13.578 1.00 0.00 H new ATOM 328 N LEU A 22 1.868 6.338 -8.604 1.00 0.00 N ATOM 329 CA LEU A 22 2.953 6.928 -9.391 1.00 0.00 C ATOM 330 C LEU A 22 4.097 5.926 -9.603 1.00 0.00 C ATOM 331 O LEU A 22 5.247 6.318 -9.807 1.00 0.00 O ATOM 332 CB LEU A 22 3.467 8.208 -8.714 1.00 0.00 C ATOM 333 CG LEU A 22 4.506 8.032 -7.596 1.00 0.00 C ATOM 334 CD1 LEU A 22 4.946 9.387 -7.083 1.00 0.00 C ATOM 335 CD2 LEU A 22 3.964 7.188 -6.457 1.00 0.00 C ATOM 0 H LEU A 22 1.825 6.657 -7.636 1.00 0.00 H new ATOM 0 HA LEU A 22 2.557 7.188 -10.373 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.900 8.848 -9.483 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.611 8.741 -8.301 1.00 0.00 H new ATOM 0 HG LEU A 22 5.365 7.508 -8.014 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.683 9.254 -6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.389 9.958 -7.899 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.083 9.925 -6.690 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.727 7.085 -5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.083 7.670 -6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.693 6.201 -6.832 1.00 0.00 H new ATOM 347 N ARG A 23 3.758 4.633 -9.556 1.00 0.00 N ATOM 348 CA ARG A 23 4.736 3.528 -9.624 1.00 0.00 C ATOM 349 C ARG A 23 5.595 3.442 -8.363 1.00 0.00 C ATOM 350 O ARG A 23 6.023 2.357 -7.969 1.00 0.00 O ATOM 351 CB ARG A 23 5.633 3.624 -10.864 1.00 0.00 C ATOM 352 CG ARG A 23 4.966 3.129 -12.135 1.00 0.00 C ATOM 353 CD ARG A 23 4.478 1.698 -11.972 1.00 0.00 C ATOM 354 NE ARG A 23 3.957 1.143 -13.215 1.00 0.00 N ATOM 355 CZ ARG A 23 2.661 0.971 -13.464 1.00 0.00 C ATOM 356 NH1 ARG A 23 1.749 1.340 -12.569 1.00 0.00 N ATOM 357 NH2 ARG A 23 2.270 0.431 -14.606 1.00 0.00 N ATOM 0 H ARG A 23 2.792 4.316 -9.469 1.00 0.00 H new ATOM 0 HA ARG A 23 4.148 2.613 -9.700 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.937 4.662 -11.003 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.541 3.046 -10.691 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.126 3.777 -12.386 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.670 3.185 -12.965 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.299 1.076 -11.615 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.700 1.667 -11.209 1.00 0.00 H new ATOM 0 HE ARG A 23 4.625 0.870 -13.936 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.041 1.758 -11.686 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.757 1.205 -12.766 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.962 0.145 -15.298 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.276 0.300 -14.794 1.00 0.00 H new ATOM 371 N ILE A 24 5.833 4.590 -7.742 1.00 0.00 N ATOM 372 CA ILE A 24 6.540 4.688 -6.473 1.00 0.00 C ATOM 373 C ILE A 24 8.040 4.491 -6.651 1.00 0.00 C ATOM 374 O ILE A 24 8.736 5.390 -7.120 1.00 0.00 O ATOM 375 CB ILE A 24 5.986 3.713 -5.395 1.00 0.00 C ATOM 376 CG1 ILE A 24 4.456 3.746 -5.395 1.00 0.00 C ATOM 377 CG2 ILE A 24 6.510 4.076 -4.009 1.00 0.00 C ATOM 378 CD1 ILE A 24 3.829 2.984 -4.256 1.00 0.00 C ATOM 0 H ILE A 24 5.535 5.493 -8.112 1.00 0.00 H new ATOM 0 HA ILE A 24 6.364 5.701 -6.110 1.00 0.00 H new ATOM 0 HB ILE A 24 6.327 2.707 -5.640 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.125 4.784 -5.351 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.093 3.335 -6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.108 3.379 -3.274 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.599 4.019 -4.005 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.199 5.090 -3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.743 3.054 -4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.129 1.937 -4.310 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.161 3.408 -3.308 1.00 0.00 H new ATOM 390 N SER A 25 8.519 3.307 -6.324 1.00 0.00 N ATOM 391 CA SER A 25 9.954 3.051 -6.237 1.00 0.00 C ATOM 392 C SER A 25 10.262 1.578 -5.937 1.00 0.00 C ATOM 393 O SER A 25 11.001 0.929 -6.678 1.00 0.00 O ATOM 394 CB SER A 25 10.586 3.934 -5.146 1.00 0.00 C ATOM 395 OG SER A 25 11.938 3.578 -4.890 1.00 0.00 O ATOM 0 H SER A 25 7.935 2.498 -6.112 1.00 0.00 H new ATOM 0 HA SER A 25 10.382 3.294 -7.210 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.538 4.979 -5.452 1.00 0.00 H new ATOM 0 HB3 SER A 25 10.007 3.844 -4.227 1.00 0.00 H new ATOM 0 HG SER A 25 12.001 3.142 -4.015 1.00 0.00 H new ATOM 401 N PRO A 26 9.690 1.031 -4.846 1.00 0.00 N ATOM 402 CA PRO A 26 10.124 -0.222 -4.253 1.00 0.00 C ATOM 403 C PRO A 26 9.337 -1.448 -4.747 1.00 0.00 C ATOM 404 O PRO A 26 8.708 -1.398 -5.806 1.00 0.00 O ATOM 405 CB PRO A 26 9.870 0.058 -2.761 1.00 0.00 C ATOM 406 CG PRO A 26 8.897 1.192 -2.688 1.00 0.00 C ATOM 407 CD PRO A 26 8.567 1.573 -4.090 1.00 0.00 C ATOM 0 HA PRO A 26 11.152 -0.483 -4.506 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.469 -0.826 -2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.800 0.314 -2.253 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.998 0.895 -2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.328 2.036 -2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.618 1.145 -4.413 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.485 2.654 -4.207 1.00 0.00 H new ATOM 415 N GLU A 27 9.364 -2.543 -3.970 1.00 0.00 N ATOM 416 CA GLU A 27 8.623 -3.775 -4.307 1.00 0.00 C ATOM 417 C GLU A 27 7.115 -3.543 -4.339 1.00 0.00 C ATOM 418 O GLU A 27 6.353 -4.471 -4.606 1.00 0.00 O ATOM 419 CB GLU A 27 8.909 -4.894 -3.303 1.00 0.00 C ATOM 420 CG GLU A 27 10.355 -5.362 -3.272 1.00 0.00 C ATOM 421 CD GLU A 27 10.737 -6.160 -4.499 1.00 0.00 C ATOM 422 OE1 GLU A 27 10.166 -7.252 -4.700 1.00 0.00 O ATOM 423 OE2 GLU A 27 11.603 -5.701 -5.270 1.00 0.00 O ATOM 0 H GLU A 27 9.893 -2.602 -3.100 1.00 0.00 H new ATOM 0 HA GLU A 27 8.967 -4.068 -5.299 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.631 -4.550 -2.307 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.270 -5.746 -3.536 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.011 -4.496 -3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.516 -5.971 -2.383 1.00 0.00 H new ATOM 430 N THR A 28 6.710 -2.316 -4.014 1.00 0.00 N ATOM 431 CA THR A 28 5.307 -1.917 -3.958 1.00 0.00 C ATOM 432 C THR A 28 4.431 -2.624 -4.993 1.00 0.00 C ATOM 433 O THR A 28 3.431 -3.244 -4.634 1.00 0.00 O ATOM 434 CB THR A 28 5.154 -0.386 -4.140 1.00 0.00 C ATOM 435 OG1 THR A 28 3.770 -0.024 -4.128 1.00 0.00 O ATOM 436 CG2 THR A 28 5.783 0.090 -5.440 1.00 0.00 C ATOM 0 H THR A 28 7.356 -1.563 -3.779 1.00 0.00 H new ATOM 0 HA THR A 28 4.963 -2.217 -2.968 1.00 0.00 H new ATOM 0 HB THR A 28 5.672 0.095 -3.310 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.381 -0.246 -3.256 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.656 1.169 -5.532 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.846 -0.151 -5.440 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.299 -0.406 -6.281 1.00 0.00 H new ATOM 444 N ASN A 29 4.824 -2.577 -6.254 1.00 0.00 N ATOM 445 CA ASN A 29 3.968 -3.069 -7.311 1.00 0.00 C ATOM 446 C ASN A 29 3.753 -4.559 -7.150 1.00 0.00 C ATOM 447 O ASN A 29 2.623 -5.008 -7.040 1.00 0.00 O ATOM 448 CB ASN A 29 4.549 -2.753 -8.696 1.00 0.00 C ATOM 449 CG ASN A 29 4.792 -1.268 -8.925 1.00 0.00 C ATOM 450 OD1 ASN A 29 4.033 -0.413 -8.252 1.00 0.00 O flip ATOM 451 ND2 ASN A 29 5.671 -0.889 -9.699 1.00 0.00 N flip ATOM 0 H ASN A 29 5.722 -2.206 -6.566 1.00 0.00 H new ATOM 0 HA ASN A 29 3.007 -2.561 -7.235 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.489 -3.291 -8.819 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.867 -3.124 -9.461 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.237 -1.572 -10.201 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.833 0.108 -9.838 1.00 0.00 H new ATOM 458 N ALA A 30 4.839 -5.314 -7.071 1.00 0.00 N ATOM 459 CA ALA A 30 4.749 -6.765 -7.001 1.00 0.00 C ATOM 460 C ALA A 30 4.106 -7.217 -5.692 1.00 0.00 C ATOM 461 O ALA A 30 3.113 -7.950 -5.693 1.00 0.00 O ATOM 462 CB ALA A 30 6.131 -7.377 -7.146 1.00 0.00 C ATOM 0 H ALA A 30 5.791 -4.947 -7.054 1.00 0.00 H new ATOM 0 HA ALA A 30 4.117 -7.107 -7.820 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.055 -8.463 -7.093 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.557 -7.090 -8.107 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.774 -7.018 -6.342 1.00 0.00 H new ATOM 468 N ALA A 31 4.659 -6.737 -4.586 1.00 0.00 N ATOM 469 CA ALA A 31 4.270 -7.194 -3.258 1.00 0.00 C ATOM 470 C ALA A 31 2.837 -6.808 -2.913 1.00 0.00 C ATOM 471 O ALA A 31 2.068 -7.640 -2.456 1.00 0.00 O ATOM 472 CB ALA A 31 5.232 -6.645 -2.221 1.00 0.00 C ATOM 0 H ALA A 31 5.387 -6.023 -4.583 1.00 0.00 H new ATOM 0 HA ALA A 31 4.316 -8.283 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.935 -6.990 -1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.241 -6.994 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.212 -5.555 -2.246 1.00 0.00 H new ATOM 478 N PHE A 32 2.480 -5.546 -3.066 1.00 0.00 N ATOM 479 CA PHE A 32 1.090 -5.157 -2.878 1.00 0.00 C ATOM 480 C PHE A 32 0.189 -5.683 -3.985 1.00 0.00 C ATOM 481 O PHE A 32 -1.016 -5.695 -3.822 1.00 0.00 O ATOM 482 CB PHE A 32 0.946 -3.649 -2.771 1.00 0.00 C ATOM 483 CG PHE A 32 1.927 -3.128 -1.805 1.00 0.00 C ATOM 484 CD1 PHE A 32 2.146 -3.800 -0.621 1.00 0.00 C ATOM 485 CD2 PHE A 32 2.699 -2.043 -2.113 1.00 0.00 C ATOM 486 CE1 PHE A 32 3.137 -3.402 0.226 1.00 0.00 C ATOM 487 CE2 PHE A 32 3.674 -1.626 -1.257 1.00 0.00 C ATOM 488 CZ PHE A 32 3.900 -2.314 -0.095 1.00 0.00 C ATOM 0 H PHE A 32 3.114 -4.787 -3.314 1.00 0.00 H new ATOM 0 HA PHE A 32 0.770 -5.610 -1.940 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.101 -3.188 -3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.064 -3.391 -2.454 1.00 0.00 H new ATOM 0 HD1 PHE A 32 1.528 -4.647 -0.363 1.00 0.00 H new ATOM 0 HD2 PHE A 32 2.535 -1.513 -3.040 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.318 -3.942 1.144 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.267 -0.755 -1.495 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.687 -1.995 0.573 1.00 0.00 H new ATOM 498 N ASP A 33 0.738 -6.122 -5.110 1.00 0.00 N ATOM 499 CA ASP A 33 -0.117 -6.665 -6.147 1.00 0.00 C ATOM 500 C ASP A 33 -0.698 -7.971 -5.655 1.00 0.00 C ATOM 501 O ASP A 33 -1.907 -8.180 -5.737 1.00 0.00 O ATOM 502 CB ASP A 33 0.620 -6.868 -7.465 1.00 0.00 C ATOM 503 CG ASP A 33 -0.331 -6.850 -8.646 1.00 0.00 C ATOM 504 OD1 ASP A 33 -0.906 -5.778 -8.933 1.00 0.00 O ATOM 505 OD2 ASP A 33 -0.504 -7.901 -9.299 1.00 0.00 O ATOM 0 H ASP A 33 1.736 -6.113 -5.321 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.912 -5.947 -6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.368 -6.085 -7.588 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.153 -7.818 -7.441 1.00 0.00 H new ATOM 510 N ASN A 34 0.148 -8.832 -5.091 1.00 0.00 N ATOM 511 CA ASN A 34 -0.350 -10.061 -4.483 1.00 0.00 C ATOM 512 C ASN A 34 -0.913 -9.789 -3.082 1.00 0.00 C ATOM 513 O ASN A 34 -1.801 -10.503 -2.609 1.00 0.00 O ATOM 514 CB ASN A 34 0.700 -11.191 -4.459 1.00 0.00 C ATOM 515 CG ASN A 34 1.998 -10.843 -3.756 1.00 0.00 C ATOM 516 OD1 ASN A 34 2.460 -9.724 -3.799 1.00 0.00 O ATOM 517 ND2 ASN A 34 2.603 -11.825 -3.115 1.00 0.00 N ATOM 0 H ASN A 34 1.159 -8.705 -5.043 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.162 -10.417 -5.117 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.263 -12.063 -3.972 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.926 -11.479 -5.486 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.487 -11.653 -2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.187 -12.756 -3.098 1.00 0.00 H new ATOM 524 N ALA A 35 -0.421 -8.744 -2.429 1.00 0.00 N ATOM 525 CA ALA A 35 -0.965 -8.323 -1.133 1.00 0.00 C ATOM 526 C ALA A 35 -2.403 -7.840 -1.279 1.00 0.00 C ATOM 527 O ALA A 35 -3.322 -8.399 -0.682 1.00 0.00 O ATOM 528 CB ALA A 35 -0.108 -7.232 -0.500 1.00 0.00 C ATOM 0 H ALA A 35 0.351 -8.171 -2.769 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.952 -9.192 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.538 -6.942 0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.903 -7.608 -0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.076 -6.365 -1.160 1.00 0.00 H new ATOM 534 N VAL A 36 -2.594 -6.815 -2.093 1.00 0.00 N ATOM 535 CA VAL A 36 -3.911 -6.270 -2.367 1.00 0.00 C ATOM 536 C VAL A 36 -4.733 -7.283 -3.152 1.00 0.00 C ATOM 537 O VAL A 36 -5.948 -7.184 -3.220 1.00 0.00 O ATOM 538 CB VAL A 36 -3.796 -4.942 -3.148 1.00 0.00 C ATOM 539 CG1 VAL A 36 -5.153 -4.298 -3.323 1.00 0.00 C ATOM 540 CG2 VAL A 36 -2.871 -3.972 -2.440 1.00 0.00 C ATOM 0 H VAL A 36 -1.838 -6.337 -2.583 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.413 -6.064 -1.422 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.382 -5.178 -4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.044 -3.365 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.807 -4.973 -3.875 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.587 -4.092 -2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.808 -3.046 -3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.260 -3.759 -1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.878 -4.413 -2.354 1.00 0.00 H new ATOM 550 N GLN A 37 -4.052 -8.247 -3.750 1.00 0.00 N ATOM 551 CA GLN A 37 -4.705 -9.425 -4.298 1.00 0.00 C ATOM 552 C GLN A 37 -5.436 -10.199 -3.194 1.00 0.00 C ATOM 553 O GLN A 37 -6.559 -10.662 -3.388 1.00 0.00 O ATOM 554 CB GLN A 37 -3.657 -10.297 -4.981 1.00 0.00 C ATOM 555 CG GLN A 37 -4.083 -11.733 -5.219 1.00 0.00 C ATOM 556 CD GLN A 37 -3.160 -12.460 -6.175 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.916 -12.023 -6.247 1.00 0.00 O flip ATOM 558 NE2 GLN A 37 -3.574 -13.390 -6.866 1.00 0.00 N flip ATOM 0 H GLN A 37 -3.039 -8.236 -3.869 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.452 -9.123 -5.032 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.398 -9.846 -5.939 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.752 -10.297 -4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.107 -12.264 -4.267 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.098 -11.747 -5.617 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.543 -13.697 -6.780 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.948 -13.854 -7.525 1.00 0.00 H new ATOM 567 N GLN A 38 -4.784 -10.333 -2.042 1.00 0.00 N ATOM 568 CA GLN A 38 -5.402 -10.949 -0.865 1.00 0.00 C ATOM 569 C GLN A 38 -6.618 -10.167 -0.416 1.00 0.00 C ATOM 570 O GLN A 38 -7.735 -10.681 -0.410 1.00 0.00 O ATOM 571 CB GLN A 38 -4.425 -10.982 0.294 1.00 0.00 C ATOM 572 CG GLN A 38 -3.183 -11.781 0.020 1.00 0.00 C ATOM 573 CD GLN A 38 -2.090 -11.402 0.969 1.00 0.00 C ATOM 574 OE1 GLN A 38 -1.294 -12.233 1.360 1.00 0.00 O ATOM 575 NE2 GLN A 38 -2.031 -10.121 1.325 1.00 0.00 N ATOM 0 H GLN A 38 -3.823 -10.023 -1.896 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.693 -11.960 -1.150 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -4.140 -9.960 0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -4.927 -11.397 1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.401 -12.845 0.115 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.855 -11.613 -1.006 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.723 -9.461 0.970 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.294 -9.800 1.953 1.00 0.00 H new ATOM 584 N LEU A 39 -6.375 -8.912 -0.035 1.00 0.00 N ATOM 585 CA LEU A 39 -7.439 -8.023 0.435 1.00 0.00 C ATOM 586 C LEU A 39 -8.475 -7.870 -0.655 1.00 0.00 C ATOM 587 O LEU A 39 -9.648 -7.592 -0.405 1.00 0.00 O ATOM 588 CB LEU A 39 -6.888 -6.641 0.811 1.00 0.00 C ATOM 589 CG LEU A 39 -5.389 -6.447 0.588 1.00 0.00 C ATOM 590 CD1 LEU A 39 -5.031 -4.985 0.659 1.00 0.00 C ATOM 591 CD2 LEU A 39 -4.592 -7.198 1.631 1.00 0.00 C ATOM 0 H LEU A 39 -5.448 -8.487 -0.043 1.00 0.00 H new ATOM 0 HA LEU A 39 -7.886 -8.464 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.424 -5.887 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.108 -6.455 1.862 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.146 -6.835 -0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.960 -4.865 0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.577 -4.439 -0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.297 -4.593 1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.527 -7.047 1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.851 -6.828 2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.822 -8.262 1.569 1.00 0.00 H new ATOM 603 N ASN A 40 -7.986 -8.065 -1.871 1.00 0.00 N ATOM 604 CA ASN A 40 -8.802 -8.136 -3.065 1.00 0.00 C ATOM 605 C ASN A 40 -9.485 -6.810 -3.308 1.00 0.00 C ATOM 606 O ASN A 40 -10.620 -6.726 -3.776 1.00 0.00 O ATOM 607 CB ASN A 40 -9.774 -9.295 -2.923 1.00 0.00 C ATOM 608 CG ASN A 40 -10.224 -9.888 -4.250 1.00 0.00 C ATOM 609 OD1 ASN A 40 -10.356 -11.107 -4.382 1.00 0.00 O ATOM 610 ND2 ASN A 40 -10.496 -9.042 -5.228 1.00 0.00 N ATOM 0 H ASN A 40 -6.989 -8.180 -2.054 1.00 0.00 H new ATOM 0 HA ASN A 40 -8.188 -8.326 -3.945 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -9.306 -10.078 -2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -10.651 -8.956 -2.372 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -10.827 -9.391 -6.127 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -10.375 -8.040 -5.083 1.00 0.00 H new ATOM 617 N CYS A 41 -8.744 -5.774 -2.993 1.00 0.00 N ATOM 618 CA CYS A 41 -9.162 -4.417 -3.222 1.00 0.00 C ATOM 619 C CYS A 41 -8.616 -3.939 -4.564 1.00 0.00 C ATOM 620 O CYS A 41 -7.751 -4.586 -5.152 1.00 0.00 O ATOM 621 CB CYS A 41 -8.650 -3.545 -2.083 1.00 0.00 C ATOM 622 SG CYS A 41 -9.582 -3.726 -0.521 1.00 0.00 S ATOM 0 H CYS A 41 -7.822 -5.854 -2.565 1.00 0.00 H new ATOM 0 HA CYS A 41 -10.250 -4.353 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.603 -3.786 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.686 -2.501 -2.395 1.00 0.00 H new ATOM 627 N LEU A 42 -9.115 -2.813 -5.038 1.00 0.00 N ATOM 628 CA LEU A 42 -8.700 -2.284 -6.329 1.00 0.00 C ATOM 629 C LEU A 42 -7.511 -1.364 -6.141 1.00 0.00 C ATOM 630 O LEU A 42 -6.493 -1.493 -6.814 1.00 0.00 O ATOM 631 CB LEU A 42 -9.847 -1.535 -7.026 1.00 0.00 C ATOM 632 CG LEU A 42 -10.985 -2.412 -7.574 1.00 0.00 C ATOM 633 CD1 LEU A 42 -10.427 -3.559 -8.403 1.00 0.00 C ATOM 634 CD2 LEU A 42 -11.865 -2.940 -6.451 1.00 0.00 C ATOM 0 H LEU A 42 -9.808 -2.245 -4.551 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.418 -3.121 -6.967 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.272 -0.822 -6.320 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -9.430 -0.957 -7.851 1.00 0.00 H new ATOM 0 HG LEU A 42 -11.605 -1.789 -8.219 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -11.248 -4.168 -8.781 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.856 -3.158 -9.241 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.776 -4.174 -7.782 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -12.660 -3.556 -6.871 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -11.263 -3.540 -5.768 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.303 -2.103 -5.908 1.00 0.00 H new ATOM 646 N ASN A 43 -7.641 -0.440 -5.207 1.00 0.00 N ATOM 647 CA ASN A 43 -6.539 0.433 -4.865 1.00 0.00 C ATOM 648 C ASN A 43 -5.653 -0.223 -3.822 1.00 0.00 C ATOM 649 O ASN A 43 -6.122 -0.934 -2.928 1.00 0.00 O ATOM 650 CB ASN A 43 -7.035 1.816 -4.398 1.00 0.00 C ATOM 651 CG ASN A 43 -8.036 1.801 -3.243 1.00 0.00 C ATOM 652 OD1 ASN A 43 -7.884 0.893 -2.293 1.00 0.00 O flip ATOM 653 ND2 ASN A 43 -8.940 2.626 -3.197 1.00 0.00 N flip ATOM 0 H ASN A 43 -8.496 -0.277 -4.675 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.944 0.598 -5.763 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -6.171 2.410 -4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.494 2.324 -5.247 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.038 3.317 -3.941 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -9.595 2.622 -2.415 1.00 0.00 H new ATOM 660 N ARG A 44 -4.366 0.022 -3.946 1.00 0.00 N ATOM 661 CA ARG A 44 -3.390 -0.497 -3.009 1.00 0.00 C ATOM 662 C ARG A 44 -3.465 0.317 -1.729 1.00 0.00 C ATOM 663 O ARG A 44 -2.829 -0.001 -0.724 1.00 0.00 O ATOM 664 CB ARG A 44 -1.981 -0.450 -3.612 1.00 0.00 C ATOM 665 CG ARG A 44 -1.688 -1.563 -4.620 1.00 0.00 C ATOM 666 CD ARG A 44 -2.559 -1.471 -5.869 1.00 0.00 C ATOM 667 NE ARG A 44 -2.315 -2.578 -6.802 1.00 0.00 N ATOM 668 CZ ARG A 44 -3.060 -2.819 -7.887 1.00 0.00 C ATOM 669 NH1 ARG A 44 -4.098 -2.044 -8.172 1.00 0.00 N ATOM 670 NH2 ARG A 44 -2.770 -3.834 -8.690 1.00 0.00 N ATOM 0 H ARG A 44 -3.967 0.585 -4.697 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.611 -1.541 -2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.841 0.514 -4.102 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.251 -0.506 -2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.638 -1.518 -4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.845 -2.530 -4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.609 -1.470 -5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.367 -0.524 -6.374 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.530 -3.201 -6.612 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.332 -1.260 -7.563 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.663 -2.232 -9.000 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.974 -4.437 -8.482 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.343 -4.011 -9.515 1.00 0.00 H new ATOM 684 N ALA A 45 -4.268 1.375 -1.781 1.00 0.00 N ATOM 685 CA ALA A 45 -4.563 2.176 -0.612 1.00 0.00 C ATOM 686 C ALA A 45 -5.277 1.338 0.439 1.00 0.00 C ATOM 687 O ALA A 45 -5.169 1.600 1.625 1.00 0.00 O ATOM 688 CB ALA A 45 -5.404 3.382 -0.988 1.00 0.00 C ATOM 0 H ALA A 45 -4.728 1.695 -2.633 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.622 2.531 -0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -5.615 3.971 -0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.860 3.995 -1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.342 3.048 -1.432 1.00 0.00 H new ATOM 694 N CYS A 46 -6.008 0.329 -0.024 1.00 0.00 N ATOM 695 CA CYS A 46 -6.695 -0.621 0.851 1.00 0.00 C ATOM 696 C CYS A 46 -5.672 -1.387 1.681 1.00 0.00 C ATOM 697 O CYS A 46 -5.830 -1.625 2.894 1.00 0.00 O ATOM 698 CB CYS A 46 -7.502 -1.587 -0.019 1.00 0.00 C ATOM 699 SG CYS A 46 -8.371 -2.903 0.888 1.00 0.00 S ATOM 0 H CYS A 46 -6.142 0.145 -1.018 1.00 0.00 H new ATOM 0 HA CYS A 46 -7.364 -0.092 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.235 -1.014 -0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.829 -2.049 -0.742 1.00 0.00 H new ATOM 704 N ALA A 47 -4.599 -1.748 1.011 1.00 0.00 N ATOM 705 CA ALA A 47 -3.484 -2.400 1.658 1.00 0.00 C ATOM 706 C ALA A 47 -2.924 -1.484 2.740 1.00 0.00 C ATOM 707 O ALA A 47 -2.745 -1.879 3.900 1.00 0.00 O ATOM 708 CB ALA A 47 -2.441 -2.741 0.611 1.00 0.00 C ATOM 0 H ALA A 47 -4.476 -1.599 0.009 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.801 -3.326 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.594 -3.234 1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -2.877 -3.408 -0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.102 -1.827 0.124 1.00 0.00 H new ATOM 714 N TYR A 48 -2.712 -0.233 2.369 1.00 0.00 N ATOM 715 CA TYR A 48 -2.250 0.769 3.313 1.00 0.00 C ATOM 716 C TYR A 48 -3.355 1.197 4.267 1.00 0.00 C ATOM 717 O TYR A 48 -3.116 1.962 5.195 1.00 0.00 O ATOM 718 CB TYR A 48 -1.641 1.963 2.587 1.00 0.00 C ATOM 719 CG TYR A 48 -0.220 1.686 2.181 1.00 0.00 C ATOM 720 CD1 TYR A 48 0.824 1.944 3.056 1.00 0.00 C ATOM 721 CD2 TYR A 48 0.077 1.125 0.948 1.00 0.00 C ATOM 722 CE1 TYR A 48 2.124 1.650 2.717 1.00 0.00 C ATOM 723 CE2 TYR A 48 1.377 0.835 0.597 1.00 0.00 C ATOM 724 CZ TYR A 48 2.395 1.096 1.488 1.00 0.00 C ATOM 725 OH TYR A 48 3.685 0.797 1.152 1.00 0.00 O ATOM 0 H TYR A 48 -2.853 0.113 1.420 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.467 0.314 3.919 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.235 2.197 1.704 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -1.673 2.840 3.234 1.00 0.00 H new ATOM 0 HD1 TYR A 48 0.613 2.383 4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.722 0.913 0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 48 2.926 1.853 3.411 1.00 0.00 H new ATOM 0 HE2 TYR A 48 1.597 0.406 -0.370 1.00 0.00 H new ATOM 0 HH TYR A 48 3.707 -0.050 0.660 1.00 0.00 H new ATOM 735 N ARG A 49 -4.564 0.697 4.046 1.00 0.00 N ATOM 736 CA ARG A 49 -5.617 0.849 5.030 1.00 0.00 C ATOM 737 C ARG A 49 -5.300 -0.034 6.215 1.00 0.00 C ATOM 738 O ARG A 49 -5.421 0.409 7.333 1.00 0.00 O ATOM 739 CB ARG A 49 -7.009 0.543 4.467 1.00 0.00 C ATOM 740 CG ARG A 49 -7.480 1.541 3.415 1.00 0.00 C ATOM 741 CD ARG A 49 -7.854 2.900 4.005 1.00 0.00 C ATOM 742 NE ARG A 49 -6.755 3.551 4.731 1.00 0.00 N ATOM 743 CZ ARG A 49 -5.962 4.495 4.218 1.00 0.00 C ATOM 744 NH1 ARG A 49 -5.983 4.761 2.921 1.00 0.00 N ATOM 745 NH2 ARG A 49 -5.115 5.152 4.998 1.00 0.00 N ATOM 0 H ARG A 49 -4.834 0.189 3.203 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.650 1.894 5.338 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.003 -0.456 4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -7.727 0.527 5.287 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.693 1.677 2.674 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -8.343 1.129 2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -8.186 3.557 3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.699 2.772 4.681 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.586 3.262 5.694 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.609 4.243 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.373 5.484 2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.067 4.937 5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.511 5.872 4.602 1.00 0.00 H new ATOM 759 N LYS A 50 -4.860 -1.279 5.979 1.00 0.00 N ATOM 760 CA LYS A 50 -4.291 -2.077 7.084 1.00 0.00 C ATOM 761 C LYS A 50 -3.193 -1.297 7.735 1.00 0.00 C ATOM 762 O LYS A 50 -3.193 -1.102 8.946 1.00 0.00 O ATOM 763 CB LYS A 50 -3.668 -3.391 6.597 1.00 0.00 C ATOM 764 CG LYS A 50 -2.854 -4.174 7.656 1.00 0.00 C ATOM 765 CD LYS A 50 -1.406 -3.696 7.814 1.00 0.00 C ATOM 766 CE LYS A 50 -0.544 -4.683 8.598 1.00 0.00 C ATOM 767 NZ LYS A 50 -0.870 -4.714 10.048 1.00 0.00 N ATOM 0 H LYS A 50 -4.883 -1.744 5.072 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.110 -2.299 7.768 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.465 -4.036 6.227 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.016 -3.173 5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -3.359 -4.093 8.619 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.849 -5.230 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.969 -3.541 6.828 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.399 -2.731 8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.674 -5.682 8.181 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.506 -4.419 8.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.873 -5.699 10.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.157 -4.172 10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.809 -4.293 10.202 1.00 0.00 H new ATOM 781 N MET A 51 -2.226 -0.930 6.903 1.00 0.00 N ATOM 782 CA MET A 51 -1.062 -0.153 7.361 1.00 0.00 C ATOM 783 C MET A 51 -1.464 1.047 8.222 1.00 0.00 C ATOM 784 O MET A 51 -0.726 1.461 9.114 1.00 0.00 O ATOM 785 CB MET A 51 -0.225 0.321 6.171 1.00 0.00 C ATOM 786 CG MET A 51 0.833 -0.678 5.744 1.00 0.00 C ATOM 787 SD MET A 51 2.024 -0.994 7.061 1.00 0.00 S ATOM 788 CE MET A 51 3.096 -2.193 6.277 1.00 0.00 C ATOM 0 H MET A 51 -2.217 -1.153 5.908 1.00 0.00 H new ATOM 0 HA MET A 51 -0.465 -0.821 7.982 1.00 0.00 H new ATOM 0 HB2 MET A 51 -0.886 0.522 5.328 1.00 0.00 H new ATOM 0 HB3 MET A 51 0.258 1.263 6.428 1.00 0.00 H new ATOM 0 HG2 MET A 51 0.354 -1.613 5.454 1.00 0.00 H new ATOM 0 HG3 MET A 51 1.355 -0.301 4.864 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.072 -3.126 6.840 1.00 0.00 H new ATOM 0 HE2 MET A 51 2.754 -2.375 5.258 1.00 0.00 H new ATOM 0 HE3 MET A 51 4.116 -1.809 6.254 1.00 0.00 H new ATOM 798 N CYS A 52 -2.621 1.604 7.931 1.00 0.00 N ATOM 799 CA CYS A 52 -3.148 2.738 8.673 1.00 0.00 C ATOM 800 C CYS A 52 -4.143 2.295 9.758 1.00 0.00 C ATOM 801 O CYS A 52 -4.486 3.068 10.653 1.00 0.00 O ATOM 802 CB CYS A 52 -3.785 3.709 7.665 1.00 0.00 C ATOM 803 SG CYS A 52 -5.242 4.636 8.248 1.00 0.00 S ATOM 0 H CYS A 52 -3.225 1.286 7.174 1.00 0.00 H new ATOM 0 HA CYS A 52 -2.341 3.242 9.204 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.025 4.426 7.353 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.072 3.143 6.779 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.472 4.345 9.494 1.00 0.00 H new ATOM 808 N ALA A 53 -4.567 1.035 9.709 1.00 0.00 N ATOM 809 CA ALA A 53 -5.642 0.554 10.573 1.00 0.00 C ATOM 810 C ALA A 53 -5.268 -0.690 11.380 1.00 0.00 C ATOM 811 O ALA A 53 -4.989 -0.593 12.576 1.00 0.00 O ATOM 812 CB ALA A 53 -6.886 0.268 9.748 1.00 0.00 C ATOM 0 H ALA A 53 -4.183 0.329 9.081 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.834 1.351 11.292 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.682 -0.090 10.401 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.210 1.181 9.249 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.660 -0.493 9.001 1.00 0.00 H new ATOM 818 N THR A 54 -5.243 -1.857 10.728 1.00 0.00 N ATOM 819 CA THR A 54 -5.256 -3.121 11.462 1.00 0.00 C ATOM 820 C THR A 54 -4.504 -4.256 10.737 1.00 0.00 C ATOM 821 O THR A 54 -3.302 -4.404 10.928 1.00 0.00 O ATOM 822 CB THR A 54 -6.715 -3.530 11.835 1.00 0.00 C ATOM 823 OG1 THR A 54 -6.827 -4.935 12.093 1.00 0.00 O ATOM 824 CG2 THR A 54 -7.721 -3.114 10.760 1.00 0.00 C ATOM 0 H THR A 54 -5.214 -1.950 9.713 1.00 0.00 H new ATOM 0 HA THR A 54 -4.703 -2.953 12.386 1.00 0.00 H new ATOM 0 HB THR A 54 -6.955 -2.992 12.752 1.00 0.00 H new ATOM 0 HG1 THR A 54 -7.754 -5.152 12.325 1.00 0.00 H new ATOM 0 HG21 THR A 54 -8.723 -3.419 11.062 1.00 0.00 H new ATOM 0 HG22 THR A 54 -7.693 -2.032 10.635 1.00 0.00 H new ATOM 0 HG23 THR A 54 -7.464 -3.595 9.816 1.00 0.00 H new ATOM 832 N ASN A 55 -5.182 -5.035 9.889 1.00 0.00 N ATOM 833 CA ASN A 55 -4.584 -6.199 9.252 1.00 0.00 C ATOM 834 C ASN A 55 -5.188 -6.374 7.874 1.00 0.00 C ATOM 835 O ASN A 55 -6.393 -6.180 7.705 1.00 0.00 O ATOM 836 CB ASN A 55 -4.803 -7.481 10.072 1.00 0.00 C ATOM 837 CG ASN A 55 -4.186 -7.429 11.460 1.00 0.00 C ATOM 838 OD1 ASN A 55 -4.848 -7.081 12.436 1.00 0.00 O ATOM 839 ND2 ASN A 55 -2.911 -7.763 11.554 1.00 0.00 N ATOM 0 H ASN A 55 -6.155 -4.873 9.630 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.509 -6.030 9.183 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.873 -7.664 10.166 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.382 -8.327 9.528 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.443 -7.737 12.460 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.395 -8.047 10.721 1.00 0.00 H new ATOM 846 N ASN A 56 -4.358 -6.727 6.891 1.00 0.00 N ATOM 847 CA ASN A 56 -4.799 -6.755 5.503 1.00 0.00 C ATOM 848 C ASN A 56 -3.643 -7.133 4.574 1.00 0.00 C ATOM 849 O ASN A 56 -3.420 -8.310 4.301 1.00 0.00 O ATOM 850 CB ASN A 56 -5.396 -5.391 5.098 1.00 0.00 C ATOM 851 CG ASN A 56 -6.420 -5.485 3.992 1.00 0.00 C ATOM 852 OD1 ASN A 56 -7.049 -6.524 3.803 1.00 0.00 O ATOM 853 ND2 ASN A 56 -6.637 -4.384 3.289 1.00 0.00 N ATOM 0 H ASN A 56 -3.384 -6.995 7.033 1.00 0.00 H new ATOM 0 HA ASN A 56 -5.575 -7.514 5.407 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.858 -4.932 5.972 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -4.589 -4.730 4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.349 -4.377 2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.092 -3.543 3.478 1.00 0.00 H new ATOM 860 N LEU A 57 -2.874 -6.131 4.133 1.00 0.00 N ATOM 861 CA LEU A 57 -1.869 -6.327 3.075 1.00 0.00 C ATOM 862 C LEU A 57 -0.680 -7.119 3.564 1.00 0.00 C ATOM 863 O LEU A 57 0.007 -7.759 2.770 1.00 0.00 O ATOM 864 CB LEU A 57 -1.379 -4.976 2.538 1.00 0.00 C ATOM 865 CG LEU A 57 -0.258 -4.280 3.325 1.00 0.00 C ATOM 866 CD1 LEU A 57 0.214 -3.029 2.600 1.00 0.00 C ATOM 867 CD2 LEU A 57 -0.701 -3.920 4.723 1.00 0.00 C ATOM 0 H LEU A 57 -2.926 -5.177 4.490 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.357 -6.890 2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -1.034 -5.123 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.232 -4.299 2.493 1.00 0.00 H new ATOM 0 HG LEU A 57 0.569 -4.986 3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.008 -2.553 3.175 1.00 0.00 H new ATOM 0 HD12 LEU A 57 0.593 -3.301 1.615 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -0.620 -2.336 2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.118 -3.430 5.249 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.555 -3.245 4.671 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.986 -4.825 5.259 1.00 0.00 H new ATOM 879 N GLU A 58 -0.495 -7.097 4.871 1.00 0.00 N ATOM 880 CA GLU A 58 0.689 -7.643 5.532 1.00 0.00 C ATOM 881 C GLU A 58 1.211 -8.945 4.913 1.00 0.00 C ATOM 882 O GLU A 58 2.387 -9.054 4.607 1.00 0.00 O ATOM 883 CB GLU A 58 0.362 -7.858 7.005 1.00 0.00 C ATOM 884 CG GLU A 58 -0.960 -8.577 7.233 1.00 0.00 C ATOM 885 CD GLU A 58 -1.413 -8.485 8.666 1.00 0.00 C ATOM 886 OE1 GLU A 58 -1.901 -7.411 9.050 1.00 0.00 O ATOM 887 OE2 GLU A 58 -1.291 -9.481 9.405 1.00 0.00 O ATOM 0 H GLU A 58 -1.171 -6.694 5.519 1.00 0.00 H new ATOM 0 HA GLU A 58 1.493 -6.918 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.164 -8.433 7.467 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.333 -6.891 7.508 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.723 -8.148 6.583 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.856 -9.625 6.952 1.00 0.00 H new ATOM 894 N GLN A 59 0.320 -9.889 4.678 1.00 0.00 N ATOM 895 CA GLN A 59 0.704 -11.264 4.383 1.00 0.00 C ATOM 896 C GLN A 59 1.590 -11.407 3.121 1.00 0.00 C ATOM 897 O GLN A 59 2.784 -11.703 3.227 1.00 0.00 O ATOM 898 CB GLN A 59 -0.574 -12.095 4.277 1.00 0.00 C ATOM 899 CG GLN A 59 -0.365 -13.545 3.871 1.00 0.00 C ATOM 900 CD GLN A 59 -1.677 -14.303 3.751 1.00 0.00 C ATOM 901 OE1 GLN A 59 -2.743 -13.593 3.405 1.00 0.00 O flip ATOM 902 NE2 GLN A 59 -1.735 -15.512 3.966 1.00 0.00 N flip ATOM 0 H GLN A 59 -0.687 -9.730 4.685 1.00 0.00 H new ATOM 0 HA GLN A 59 1.332 -11.630 5.195 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -1.085 -12.073 5.240 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.238 -11.623 3.553 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.162 -13.581 2.917 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.271 -14.038 4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.893 -16.024 4.230 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -2.625 -16.003 3.880 1.00 0.00 H new ATOM 911 N ALA A 60 1.032 -11.153 1.948 1.00 0.00 N ATOM 912 CA ALA A 60 1.749 -11.388 0.690 1.00 0.00 C ATOM 913 C ALA A 60 2.913 -10.435 0.508 1.00 0.00 C ATOM 914 O ALA A 60 4.043 -10.866 0.280 1.00 0.00 O ATOM 915 CB ALA A 60 0.811 -11.275 -0.493 1.00 0.00 C ATOM 0 H ALA A 60 0.088 -10.785 1.833 1.00 0.00 H new ATOM 0 HA ALA A 60 2.148 -12.401 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.365 -11.453 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.016 -12.015 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.376 -10.276 -0.518 1.00 0.00 H new ATOM 921 N MET A 61 2.622 -9.142 0.553 1.00 0.00 N ATOM 922 CA MET A 61 3.664 -8.118 0.490 1.00 0.00 C ATOM 923 C MET A 61 4.881 -8.467 1.366 1.00 0.00 C ATOM 924 O MET A 61 6.014 -8.394 0.895 1.00 0.00 O ATOM 925 CB MET A 61 3.105 -6.763 0.913 1.00 0.00 C ATOM 926 CG MET A 61 2.727 -6.710 2.374 1.00 0.00 C ATOM 927 SD MET A 61 2.696 -5.046 3.052 1.00 0.00 S ATOM 928 CE MET A 61 3.001 -5.383 4.784 1.00 0.00 C ATOM 0 H MET A 61 1.674 -8.774 0.633 1.00 0.00 H new ATOM 0 HA MET A 61 4.000 -8.073 -0.546 1.00 0.00 H new ATOM 0 HB2 MET A 61 3.846 -5.990 0.707 1.00 0.00 H new ATOM 0 HB3 MET A 61 2.228 -6.533 0.308 1.00 0.00 H new ATOM 0 HG2 MET A 61 1.744 -7.164 2.503 1.00 0.00 H new ATOM 0 HG3 MET A 61 3.433 -7.312 2.945 1.00 0.00 H new ATOM 0 HE1 MET A 61 2.095 -5.187 5.358 1.00 0.00 H new ATOM 0 HE2 MET A 61 3.289 -6.427 4.906 1.00 0.00 H new ATOM 0 HE3 MET A 61 3.804 -4.740 5.144 1.00 0.00 H new ATOM 938 N SER A 62 4.656 -8.852 2.630 1.00 0.00 N ATOM 939 CA SER A 62 5.776 -9.148 3.532 1.00 0.00 C ATOM 940 C SER A 62 6.537 -10.383 3.063 1.00 0.00 C ATOM 941 O SER A 62 7.743 -10.488 3.266 1.00 0.00 O ATOM 942 CB SER A 62 5.312 -9.339 4.977 1.00 0.00 C ATOM 943 OG SER A 62 4.456 -10.460 5.099 1.00 0.00 O ATOM 0 H SER A 62 3.730 -8.964 3.044 1.00 0.00 H new ATOM 0 HA SER A 62 6.443 -8.286 3.505 1.00 0.00 H new ATOM 0 HB2 SER A 62 6.179 -9.468 5.625 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.792 -8.443 5.315 1.00 0.00 H new ATOM 0 HG SER A 62 3.624 -10.292 4.608 1.00 0.00 H new ATOM 949 N VAL A 63 5.828 -11.334 2.458 1.00 0.00 N ATOM 950 CA VAL A 63 6.495 -12.467 1.815 1.00 0.00 C ATOM 951 C VAL A 63 7.493 -11.972 0.758 1.00 0.00 C ATOM 952 O VAL A 63 8.626 -12.455 0.673 1.00 0.00 O ATOM 953 CB VAL A 63 5.483 -13.426 1.143 1.00 0.00 C ATOM 954 CG1 VAL A 63 6.204 -14.516 0.362 1.00 0.00 C ATOM 955 CG2 VAL A 63 4.554 -14.044 2.175 1.00 0.00 C ATOM 0 H VAL A 63 4.810 -11.345 2.399 1.00 0.00 H new ATOM 0 HA VAL A 63 7.022 -13.013 2.598 1.00 0.00 H new ATOM 0 HB VAL A 63 4.883 -12.842 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 63 5.471 -15.177 -0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 63 6.822 -14.061 -0.412 1.00 0.00 H new ATOM 0 HG13 VAL A 63 6.835 -15.092 1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 63 3.852 -14.714 1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 63 5.140 -14.607 2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 63 4.002 -13.255 2.687 1.00 0.00 H new ATOM 965 N TYR A 64 7.067 -10.991 -0.026 1.00 0.00 N ATOM 966 CA TYR A 64 7.870 -10.467 -1.130 1.00 0.00 C ATOM 967 C TYR A 64 9.032 -9.587 -0.657 1.00 0.00 C ATOM 968 O TYR A 64 10.190 -9.846 -0.990 1.00 0.00 O ATOM 969 CB TYR A 64 6.982 -9.673 -2.089 1.00 0.00 C ATOM 970 CG TYR A 64 6.776 -10.342 -3.426 1.00 0.00 C ATOM 971 CD1 TYR A 64 5.953 -11.453 -3.553 1.00 0.00 C ATOM 972 CD2 TYR A 64 7.403 -9.857 -4.564 1.00 0.00 C ATOM 973 CE1 TYR A 64 5.760 -12.060 -4.781 1.00 0.00 C ATOM 974 CE2 TYR A 64 7.217 -10.458 -5.793 1.00 0.00 C ATOM 975 CZ TYR A 64 6.396 -11.558 -5.898 1.00 0.00 C ATOM 976 OH TYR A 64 6.209 -12.151 -7.129 1.00 0.00 O ATOM 0 H TYR A 64 6.161 -10.536 0.082 1.00 0.00 H new ATOM 0 HA TYR A 64 8.304 -11.327 -1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.011 -9.512 -1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.425 -8.690 -2.250 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.456 -11.849 -2.680 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.048 -8.994 -4.488 1.00 0.00 H new ATOM 0 HE1 TYR A 64 5.115 -12.922 -4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 64 7.714 -10.067 -6.669 1.00 0.00 H new ATOM 0 HH TYR A 64 6.730 -11.670 -7.806 1.00 0.00 H new ATOM 986 N PHE A 65 8.730 -8.546 0.107 1.00 0.00 N ATOM 987 CA PHE A 65 9.747 -7.568 0.487 1.00 0.00 C ATOM 988 C PHE A 65 10.171 -7.738 1.946 1.00 0.00 C ATOM 989 O PHE A 65 9.565 -8.509 2.691 1.00 0.00 O ATOM 990 CB PHE A 65 9.228 -6.139 0.225 1.00 0.00 C ATOM 991 CG PHE A 65 7.950 -5.794 0.918 1.00 0.00 C ATOM 992 CD1 PHE A 65 7.825 -5.937 2.286 1.00 0.00 C ATOM 993 CD2 PHE A 65 6.878 -5.313 0.198 1.00 0.00 C ATOM 994 CE1 PHE A 65 6.658 -5.609 2.921 1.00 0.00 C ATOM 995 CE2 PHE A 65 5.705 -4.976 0.832 1.00 0.00 C ATOM 996 CZ PHE A 65 5.602 -5.126 2.196 1.00 0.00 C ATOM 0 H PHE A 65 7.798 -8.355 0.475 1.00 0.00 H new ATOM 0 HA PHE A 65 10.631 -7.739 -0.127 1.00 0.00 H new ATOM 0 HB2 PHE A 65 9.994 -5.428 0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 65 9.088 -6.011 -0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 65 8.658 -6.312 2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 65 6.960 -5.200 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 65 6.570 -5.731 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 65 4.870 -4.596 0.263 1.00 0.00 H new ATOM 0 HZ PHE A 65 4.683 -4.861 2.697 1.00 0.00 H new ATOM 1006 N THR A 66 11.216 -7.024 2.346 1.00 0.00 N ATOM 1007 CA THR A 66 11.669 -7.039 3.730 1.00 0.00 C ATOM 1008 C THR A 66 11.069 -5.880 4.519 1.00 0.00 C ATOM 1009 O THR A 66 10.421 -5.002 3.940 1.00 0.00 O ATOM 1010 CB THR A 66 13.204 -6.952 3.818 1.00 0.00 C ATOM 1011 OG1 THR A 66 13.688 -5.921 2.943 1.00 0.00 O ATOM 1012 CG2 THR A 66 13.848 -8.283 3.457 1.00 0.00 C ATOM 0 H THR A 66 11.766 -6.426 1.729 1.00 0.00 H new ATOM 0 HA THR A 66 11.335 -7.984 4.159 1.00 0.00 H new ATOM 0 HB THR A 66 13.473 -6.710 4.846 1.00 0.00 H new ATOM 0 HG1 THR A 66 14.646 -5.784 3.098 1.00 0.00 H new ATOM 0 HG21 THR A 66 14.932 -8.194 3.527 1.00 0.00 H new ATOM 0 HG22 THR A 66 13.502 -9.053 4.146 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.572 -8.557 2.439 1.00 0.00 H new ATOM 1020 N ASN A 67 11.297 -5.863 5.829 1.00 0.00 N ATOM 1021 CA ASN A 67 10.822 -4.764 6.671 1.00 0.00 C ATOM 1022 C ASN A 67 11.489 -3.456 6.258 1.00 0.00 C ATOM 1023 O ASN A 67 10.889 -2.386 6.345 1.00 0.00 O ATOM 1024 CB ASN A 67 11.076 -5.046 8.161 1.00 0.00 C ATOM 1025 CG ASN A 67 12.548 -5.048 8.540 1.00 0.00 C ATOM 1026 OD1 ASN A 67 13.116 -4.010 8.881 1.00 0.00 O ATOM 1027 ND2 ASN A 67 13.170 -6.216 8.501 1.00 0.00 N ATOM 0 H ASN A 67 11.804 -6.592 6.330 1.00 0.00 H new ATOM 0 HA ASN A 67 9.745 -4.675 6.528 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.557 -4.295 8.757 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.642 -6.012 8.418 1.00 0.00 H new ATOM 0 HD21 ASN A 67 14.155 -6.278 8.759 1.00 0.00 H new ATOM 0 HD22 ASN A 67 12.664 -7.054 8.213 1.00 0.00 H new ATOM 1034 N GLU A 68 12.723 -3.555 5.780 1.00 0.00 N ATOM 1035 CA GLU A 68 13.456 -2.393 5.287 1.00 0.00 C ATOM 1036 C GLU A 68 12.748 -1.843 4.060 1.00 0.00 C ATOM 1037 O GLU A 68 12.489 -0.642 3.934 1.00 0.00 O ATOM 1038 CB GLU A 68 14.871 -2.804 4.889 1.00 0.00 C ATOM 1039 CG GLU A 68 15.352 -4.073 5.568 1.00 0.00 C ATOM 1040 CD GLU A 68 16.483 -4.732 4.811 1.00 0.00 C ATOM 1041 OE1 GLU A 68 16.200 -5.466 3.841 1.00 0.00 O ATOM 1042 OE2 GLU A 68 17.657 -4.514 5.172 1.00 0.00 O ATOM 0 H GLU A 68 13.240 -4.432 5.723 1.00 0.00 H new ATOM 0 HA GLU A 68 13.500 -1.638 6.071 1.00 0.00 H new ATOM 0 HB2 GLU A 68 14.909 -2.944 3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 68 15.557 -1.992 5.129 1.00 0.00 H new ATOM 0 HG2 GLU A 68 15.682 -3.839 6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 68 14.521 -4.773 5.658 1.00 0.00 H new ATOM 1049 N GLN A 69 12.421 -2.765 3.170 1.00 0.00 N ATOM 1050 CA GLN A 69 11.762 -2.448 1.921 1.00 0.00 C ATOM 1051 C GLN A 69 10.445 -1.735 2.178 1.00 0.00 C ATOM 1052 O GLN A 69 10.147 -0.716 1.561 1.00 0.00 O ATOM 1053 CB GLN A 69 11.511 -3.736 1.141 1.00 0.00 C ATOM 1054 CG GLN A 69 12.089 -3.730 -0.263 1.00 0.00 C ATOM 1055 CD GLN A 69 11.393 -2.740 -1.168 1.00 0.00 C ATOM 1056 OE1 GLN A 69 10.110 -2.520 -0.928 1.00 0.00 O flip ATOM 1057 NE2 GLN A 69 11.991 -2.182 -2.080 1.00 0.00 N flip ATOM 0 H GLN A 69 12.608 -3.760 3.298 1.00 0.00 H new ATOM 0 HA GLN A 69 12.404 -1.786 1.340 1.00 0.00 H new ATOM 0 HB2 GLN A 69 11.937 -4.573 1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 69 10.436 -3.908 1.080 1.00 0.00 H new ATOM 0 HG2 GLN A 69 13.151 -3.490 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 69 12.007 -4.729 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 69 12.980 -2.376 -2.235 1.00 0.00 H new ATOM 0 HE22 GLN A 69 11.500 -1.523 -2.684 1.00 0.00 H new ATOM 1066 N ILE A 70 9.660 -2.274 3.097 1.00 0.00 N ATOM 1067 CA ILE A 70 8.355 -1.707 3.389 1.00 0.00 C ATOM 1068 C ILE A 70 8.451 -0.505 4.338 1.00 0.00 C ATOM 1069 O ILE A 70 7.471 0.199 4.554 1.00 0.00 O ATOM 1070 CB ILE A 70 7.362 -2.781 3.899 1.00 0.00 C ATOM 1071 CG1 ILE A 70 5.961 -2.200 4.093 1.00 0.00 C ATOM 1072 CG2 ILE A 70 7.837 -3.436 5.177 1.00 0.00 C ATOM 1073 CD1 ILE A 70 5.419 -1.536 2.854 1.00 0.00 C ATOM 0 H ILE A 70 9.902 -3.097 3.649 1.00 0.00 H new ATOM 0 HA ILE A 70 7.952 -1.329 2.449 1.00 0.00 H new ATOM 0 HB ILE A 70 7.315 -3.550 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 70 5.283 -2.997 4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 70 5.985 -1.474 4.906 1.00 0.00 H new ATOM 0 HG21 ILE A 70 7.109 -4.182 5.496 1.00 0.00 H new ATOM 0 HG22 ILE A 70 8.798 -3.919 5.003 1.00 0.00 H new ATOM 0 HG23 ILE A 70 7.947 -2.680 5.954 1.00 0.00 H new ATOM 0 HD11 ILE A 70 4.422 -1.145 3.057 1.00 0.00 H new ATOM 0 HD12 ILE A 70 6.078 -0.718 2.562 1.00 0.00 H new ATOM 0 HD13 ILE A 70 5.365 -2.264 2.045 1.00 0.00 H new ATOM 1085 N LYS A 71 9.631 -0.250 4.897 1.00 0.00 N ATOM 1086 CA LYS A 71 9.887 1.058 5.484 1.00 0.00 C ATOM 1087 C LYS A 71 9.840 2.080 4.364 1.00 0.00 C ATOM 1088 O LYS A 71 9.101 3.082 4.434 1.00 0.00 O ATOM 1089 CB LYS A 71 11.243 1.126 6.200 1.00 0.00 C ATOM 1090 CG LYS A 71 11.233 0.573 7.620 1.00 0.00 C ATOM 1091 CD LYS A 71 12.572 0.811 8.306 1.00 0.00 C ATOM 1092 CE LYS A 71 12.599 0.259 9.726 1.00 0.00 C ATOM 1093 NZ LYS A 71 11.679 0.989 10.643 1.00 0.00 N ATOM 0 H LYS A 71 10.404 -0.912 4.955 1.00 0.00 H new ATOM 0 HA LYS A 71 9.129 1.260 6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 71 11.978 0.575 5.613 1.00 0.00 H new ATOM 0 HB3 LYS A 71 11.573 2.164 6.230 1.00 0.00 H new ATOM 0 HG2 LYS A 71 10.437 1.047 8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 71 11.016 -0.495 7.597 1.00 0.00 H new ATOM 0 HD2 LYS A 71 13.365 0.345 7.722 1.00 0.00 H new ATOM 0 HD3 LYS A 71 12.781 1.881 8.330 1.00 0.00 H new ATOM 0 HE2 LYS A 71 12.325 -0.796 9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 71 13.615 0.317 10.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 11.786 0.619 11.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 11.911 2.003 10.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 10.697 0.856 10.328 1.00 0.00 H new ATOM 1107 N GLU A 72 10.595 1.789 3.303 1.00 0.00 N ATOM 1108 CA GLU A 72 10.596 2.640 2.133 1.00 0.00 C ATOM 1109 C GLU A 72 9.189 2.809 1.606 1.00 0.00 C ATOM 1110 O GLU A 72 8.673 3.914 1.596 1.00 0.00 O ATOM 1111 CB GLU A 72 11.507 2.121 1.023 1.00 0.00 C ATOM 1112 CG GLU A 72 11.566 3.071 -0.170 1.00 0.00 C ATOM 1113 CD GLU A 72 12.530 2.636 -1.257 1.00 0.00 C ATOM 1114 OE1 GLU A 72 13.749 2.577 -0.986 1.00 0.00 O ATOM 1115 OE2 GLU A 72 12.074 2.391 -2.398 1.00 0.00 O ATOM 0 H GLU A 72 11.206 0.975 3.239 1.00 0.00 H new ATOM 0 HA GLU A 72 10.992 3.605 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 72 12.512 1.976 1.419 1.00 0.00 H new ATOM 0 HB3 GLU A 72 11.152 1.146 0.691 1.00 0.00 H new ATOM 0 HG2 GLU A 72 10.568 3.162 -0.599 1.00 0.00 H new ATOM 0 HG3 GLU A 72 11.854 4.062 0.181 1.00 0.00 H new ATOM 1122 N ILE A 73 8.551 1.709 1.215 1.00 0.00 N ATOM 1123 CA ILE A 73 7.228 1.790 0.605 1.00 0.00 C ATOM 1124 C ILE A 73 6.229 2.441 1.537 1.00 0.00 C ATOM 1125 O ILE A 73 5.321 3.113 1.076 1.00 0.00 O ATOM 1126 CB ILE A 73 6.625 0.437 0.178 1.00 0.00 C ATOM 1127 CG1 ILE A 73 7.680 -0.616 -0.093 1.00 0.00 C ATOM 1128 CG2 ILE A 73 5.806 0.650 -1.074 1.00 0.00 C ATOM 1129 CD1 ILE A 73 7.119 -1.995 -0.339 1.00 0.00 C ATOM 0 H ILE A 73 8.923 0.764 1.308 1.00 0.00 H new ATOM 0 HA ILE A 73 7.399 2.386 -0.292 1.00 0.00 H new ATOM 0 HB ILE A 73 6.010 0.072 1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 73 8.267 -0.313 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.363 -0.658 0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 73 5.372 -0.298 -1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 73 5.008 1.364 -0.870 1.00 0.00 H new ATOM 0 HG23 ILE A 73 6.446 1.038 -1.866 1.00 0.00 H new ATOM 0 HD11 ILE A 73 7.936 -2.692 -0.525 1.00 0.00 H new ATOM 0 HD12 ILE A 73 6.556 -2.320 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 73 6.459 -1.970 -1.206 1.00 0.00 H new ATOM 1141 N HIS A 74 6.378 2.240 2.840 1.00 0.00 N ATOM 1142 CA HIS A 74 5.444 2.839 3.781 1.00 0.00 C ATOM 1143 C HIS A 74 5.422 4.335 3.564 1.00 0.00 C ATOM 1144 O HIS A 74 4.367 4.924 3.333 1.00 0.00 O ATOM 1145 CB HIS A 74 5.813 2.535 5.234 1.00 0.00 C ATOM 1146 CG HIS A 74 4.705 2.835 6.203 1.00 0.00 C ATOM 1147 ND1 HIS A 74 3.718 2.041 6.686 1.00 0.00 N flip ATOM 1148 CD2 HIS A 74 4.515 4.070 6.791 1.00 0.00 C flip ATOM 1149 CE1 HIS A 74 2.961 2.801 7.544 1.00 0.00 C flip ATOM 1150 NE2 HIS A 74 3.463 4.021 7.591 1.00 0.00 N flip ATOM 0 H HIS A 74 7.119 1.680 3.261 1.00 0.00 H new ATOM 0 HA HIS A 74 4.459 2.409 3.600 1.00 0.00 H new ATOM 0 HB2 HIS A 74 6.087 1.483 5.320 1.00 0.00 H new ATOM 0 HB3 HIS A 74 6.693 3.117 5.508 1.00 0.00 H new ATOM 0 HD1 HIS A 74 3.565 1.059 6.455 1.00 0.00 H new ATOM 0 HD2 HIS A 74 5.131 4.941 6.623 1.00 0.00 H new ATOM 0 HE1 HIS A 74 2.096 2.456 8.091 1.00 0.00 H new ATOM 1159 N ASP A 75 6.596 4.946 3.585 1.00 0.00 N ATOM 1160 CA ASP A 75 6.672 6.382 3.385 1.00 0.00 C ATOM 1161 C ASP A 75 6.525 6.723 1.908 1.00 0.00 C ATOM 1162 O ASP A 75 5.849 7.672 1.540 1.00 0.00 O ATOM 1163 CB ASP A 75 7.988 6.916 3.913 1.00 0.00 C ATOM 1164 CG ASP A 75 7.879 8.356 4.378 1.00 0.00 C ATOM 1165 OD1 ASP A 75 7.882 9.267 3.536 1.00 0.00 O ATOM 1166 OD2 ASP A 75 7.776 8.571 5.610 1.00 0.00 O ATOM 0 H ASP A 75 7.491 4.481 3.735 1.00 0.00 H new ATOM 0 HA ASP A 75 5.855 6.850 3.934 1.00 0.00 H new ATOM 0 HB2 ASP A 75 8.324 6.293 4.742 1.00 0.00 H new ATOM 0 HB3 ASP A 75 8.746 6.845 3.133 1.00 0.00 H new ATOM 1171 N ALA A 76 7.149 5.912 1.071 1.00 0.00 N ATOM 1172 CA ALA A 76 7.114 6.086 -0.374 1.00 0.00 C ATOM 1173 C ALA A 76 5.686 6.077 -0.908 1.00 0.00 C ATOM 1174 O ALA A 76 5.306 6.923 -1.689 1.00 0.00 O ATOM 1175 CB ALA A 76 7.927 4.986 -1.039 1.00 0.00 C ATOM 0 H ALA A 76 7.698 5.108 1.375 1.00 0.00 H new ATOM 0 HA ALA A 76 7.547 7.058 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 76 7.900 5.117 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 76 8.959 5.037 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 76 7.505 4.015 -0.781 1.00 0.00 H new ATOM 1181 N ALA A 77 4.897 5.125 -0.487 1.00 0.00 N ATOM 1182 CA ALA A 77 3.550 4.987 -1.010 1.00 0.00 C ATOM 1183 C ALA A 77 2.559 5.902 -0.295 1.00 0.00 C ATOM 1184 O ALA A 77 1.603 6.372 -0.904 1.00 0.00 O ATOM 1185 CB ALA A 77 3.111 3.540 -0.931 1.00 0.00 C ATOM 0 H ALA A 77 5.156 4.431 0.215 1.00 0.00 H new ATOM 0 HA ALA A 77 3.563 5.297 -2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 77 2.099 3.445 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 77 3.789 2.921 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 77 3.128 3.211 0.108 1.00 0.00 H new ATOM 1191 N THR A 78 2.780 6.166 0.988 1.00 0.00 N ATOM 1192 CA THR A 78 1.881 7.046 1.729 1.00 0.00 C ATOM 1193 C THR A 78 2.224 8.513 1.467 1.00 0.00 C ATOM 1194 O THR A 78 1.360 9.316 1.109 1.00 0.00 O ATOM 1195 CB THR A 78 1.940 6.770 3.245 1.00 0.00 C ATOM 1196 OG1 THR A 78 1.785 5.366 3.490 1.00 0.00 O ATOM 1197 CG2 THR A 78 0.854 7.536 3.990 1.00 0.00 C ATOM 0 H THR A 78 3.559 5.792 1.530 1.00 0.00 H new ATOM 0 HA THR A 78 0.869 6.841 1.379 1.00 0.00 H new ATOM 0 HB THR A 78 2.910 7.106 3.610 1.00 0.00 H new ATOM 0 HG1 THR A 78 2.636 4.909 3.325 1.00 0.00 H new ATOM 0 HG21 THR A 78 0.923 7.320 5.056 1.00 0.00 H new ATOM 0 HG22 THR A 78 0.986 8.606 3.827 1.00 0.00 H new ATOM 0 HG23 THR A 78 -0.125 7.231 3.620 1.00 0.00 H new ATOM 1205 N ALA A 79 3.494 8.851 1.632 1.00 0.00 N ATOM 1206 CA ALA A 79 3.957 10.223 1.487 1.00 0.00 C ATOM 1207 C ALA A 79 4.525 10.488 0.106 1.00 0.00 C ATOM 1208 O ALA A 79 4.969 11.601 -0.181 1.00 0.00 O ATOM 1209 CB ALA A 79 5.011 10.548 2.524 1.00 0.00 C ATOM 0 H ALA A 79 4.230 8.185 1.869 1.00 0.00 H new ATOM 0 HA ALA A 79 3.087 10.863 1.633 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.342 11.579 2.396 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.590 10.423 3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.861 9.876 2.402 1.00 0.00 H new ATOM 1215 N CYS A 80 4.560 9.440 -0.723 1.00 0.00 N ATOM 1216 CA CYS A 80 5.156 9.501 -2.050 1.00 0.00 C ATOM 1217 C CYS A 80 6.597 9.998 -1.958 1.00 0.00 C ATOM 1218 O CYS A 80 7.024 10.910 -2.659 1.00 0.00 O ATOM 1219 CB CYS A 80 4.270 10.259 -3.060 1.00 0.00 C ATOM 1220 SG CYS A 80 3.168 11.540 -2.359 1.00 0.00 S ATOM 0 H CYS A 80 4.173 8.526 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 80 5.208 8.493 -2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 80 4.918 10.730 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 80 3.656 9.532 -3.592 1.00 0.00 H new ATOM 1225 N ASP A 81 7.339 9.312 -1.076 1.00 0.00 N ATOM 1226 CA ASP A 81 8.738 9.621 -0.766 1.00 0.00 C ATOM 1227 C ASP A 81 9.758 9.195 -1.850 1.00 0.00 C ATOM 1228 O ASP A 81 10.898 9.632 -1.789 1.00 0.00 O ATOM 1229 CB ASP A 81 9.131 8.975 0.564 1.00 0.00 C ATOM 1230 CG ASP A 81 10.544 9.339 0.994 1.00 0.00 C ATOM 1231 OD1 ASP A 81 10.753 10.468 1.491 1.00 0.00 O ATOM 1232 OD2 ASP A 81 11.455 8.503 0.820 1.00 0.00 O ATOM 0 H ASP A 81 6.976 8.516 -0.552 1.00 0.00 H new ATOM 0 HA ASP A 81 8.784 10.709 -0.715 1.00 0.00 H new ATOM 0 HB2 ASP A 81 8.428 9.286 1.337 1.00 0.00 H new ATOM 0 HB3 ASP A 81 9.049 7.892 0.476 1.00 0.00 H new