USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 512 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 69 THR OG1 : rot -66:sc= 1.03 USER MOD Set 1.2: A 73 GLN : amide:sc= -0.203! C(o=0.82!,f=-9.3!) USER MOD Set 2.1: A 40 THR OG1 : rot 160:sc= -2.11! USER MOD Set 2.2: A 77 ASN : amide:sc= -9.37! C(o=-11!,f=-20!) USER MOD Set 3.1: A 37 CYS SG : rot -174:sc= -1.52 USER MOD Set 3.2: A 39 HIS : no HD1:sc= -1.56 K(o=-4.7,f=-5.5!) USER MOD Set 3.3: A 59 CYS SG : rot 60:sc= -0.113 USER MOD Set 3.4: A 62 CYS SG : rot -125:sc= -1.53 USER MOD Set 4.1: A 18 CYS SG : rot 159:sc= -1.72! USER MOD Set 4.2: A 21 CYS SG : rot -52:sc= 0.0119 USER MOD Set 4.3: A 42 CYS SG : rot -137:sc= 0.58! USER MOD Set 4.4: A 44 GLN :FLIP amide:sc= -2.43! C(o=-6.2!,f=-3.4!) USER MOD Set 4.5: A 45 CYS SG : rot 83:sc= 0.161 USER MOD Single : A 22 MET CE :methyl -148:sc= -0.0236 (180deg=-0.95) USER MOD Single : A 24 SER OG : rot 33:sc= 0.566 USER MOD Single : A 26 THR OG1 : rot -11:sc= -1.34 USER MOD Single : A 29 GLN : amide:sc= -0.0309 X(o=-0.031,f=-0.28) USER MOD Single : A 33 LYS NZ :NH3+ -158:sc= -1.95! (180deg=-3.13!) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -2.95 F(o=-3.8!,f=-3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= -1.28 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot 90:sc= -2.9! USER MOD Single : A 70 SER OG : rot -160:sc= -1.25 USER MOD Single : A 72 THR OG1 : rot -24:sc= 0.567 USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -5.818 -5.904 -4.994 1.00 0.00 N ATOM 180 CA VAL A 15 -5.368 -5.720 -3.620 1.00 0.00 C ATOM 181 C VAL A 15 -6.085 -4.547 -2.959 1.00 0.00 C ATOM 182 O VAL A 15 -5.516 -3.851 -2.118 1.00 0.00 O ATOM 183 CB VAL A 15 -3.848 -5.481 -3.553 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.095 -6.666 -4.139 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.479 -4.194 -4.277 1.00 0.00 C ATOM 0 HA VAL A 15 -5.608 -6.638 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.559 -5.379 -2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.023 -6.479 -4.083 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.337 -7.566 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.386 -6.803 -5.181 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.401 -4.041 -4.220 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.780 -4.265 -5.322 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.991 -3.353 -3.808 1.00 0.00 H new ATOM 195 N LEU A 16 -7.338 -4.334 -3.346 1.00 0.00 N ATOM 196 CA LEU A 16 -8.135 -3.245 -2.791 1.00 0.00 C ATOM 197 C LEU A 16 -7.889 -3.099 -1.293 1.00 0.00 C ATOM 198 O LEU A 16 -8.060 -2.019 -0.729 1.00 0.00 O ATOM 199 CB LEU A 16 -9.622 -3.490 -3.053 1.00 0.00 C ATOM 200 CG LEU A 16 -10.014 -3.743 -4.510 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.412 -4.334 -4.591 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.929 -2.455 -5.316 1.00 0.00 C ATOM 0 H LEU A 16 -7.824 -4.900 -4.041 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.833 -2.320 -3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.939 -4.347 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.181 -2.627 -2.692 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.313 -4.461 -4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.674 -4.507 -5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.440 -5.279 -4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.127 -3.640 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.211 -2.654 -6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.606 -1.714 -4.891 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.908 -2.073 -5.285 1.00 0.00 H new ATOM 214 N GLU A 17 -7.483 -4.193 -0.655 1.00 0.00 N ATOM 215 CA GLU A 17 -7.212 -4.184 0.777 1.00 0.00 C ATOM 216 C GLU A 17 -5.715 -4.305 1.048 1.00 0.00 C ATOM 217 O GLU A 17 -4.978 -4.911 0.269 1.00 0.00 O ATOM 218 CB GLU A 17 -7.960 -5.327 1.467 1.00 0.00 C ATOM 219 CG GLU A 17 -9.343 -4.938 1.961 1.00 0.00 C ATOM 220 CD GLU A 17 -10.306 -6.109 1.980 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.305 -6.860 2.978 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.061 -6.274 0.999 1.00 0.00 O ATOM 0 H GLU A 17 -7.335 -5.095 -1.107 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.562 -3.234 1.181 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.053 -6.161 0.772 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.368 -5.680 2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.262 -4.522 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.745 -4.152 1.322 1.00 0.00 H new ATOM 229 N CYS A 18 -5.271 -3.725 2.158 1.00 0.00 N ATOM 230 CA CYS A 18 -3.863 -3.765 2.533 1.00 0.00 C ATOM 231 C CYS A 18 -3.407 -5.201 2.780 1.00 0.00 C ATOM 232 O CYS A 18 -4.092 -5.993 3.428 1.00 0.00 O ATOM 233 CB CYS A 18 -3.623 -2.920 3.786 1.00 0.00 C ATOM 234 SG CYS A 18 -1.888 -2.890 4.341 1.00 0.00 S ATOM 0 H CYS A 18 -5.867 -3.221 2.814 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.281 -3.354 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.948 -1.898 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.245 -3.303 4.595 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.688 -1.842 5.083 1.00 0.00 H new ATOM 239 N PRO A 19 -2.223 -5.544 2.253 1.00 0.00 N ATOM 240 CA PRO A 19 -1.648 -6.884 2.403 1.00 0.00 C ATOM 241 C PRO A 19 -1.204 -7.167 3.834 1.00 0.00 C ATOM 242 O PRO A 19 -0.694 -8.248 4.133 1.00 0.00 O ATOM 243 CB PRO A 19 -0.441 -6.860 1.463 1.00 0.00 C ATOM 244 CG PRO A 19 -0.067 -5.421 1.364 1.00 0.00 C ATOM 245 CD PRO A 19 -1.353 -4.651 1.469 1.00 0.00 C ATOM 0 HA PRO A 19 -2.371 -7.666 2.170 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.381 -7.456 1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.692 -7.272 0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.622 -5.141 2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.437 -5.213 0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.208 -3.692 1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.776 -4.439 0.487 1.00 0.00 H new ATOM 253 N ILE A 20 -1.400 -6.191 4.713 1.00 0.00 N ATOM 254 CA ILE A 20 -1.020 -6.337 6.113 1.00 0.00 C ATOM 255 C ILE A 20 -2.246 -6.319 7.020 1.00 0.00 C ATOM 256 O ILE A 20 -2.660 -7.355 7.542 1.00 0.00 O ATOM 257 CB ILE A 20 -0.053 -5.221 6.553 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.176 -5.193 5.643 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.359 -5.421 8.004 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.194 -4.145 6.035 1.00 0.00 C ATOM 0 H ILE A 20 -1.820 -5.291 4.481 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.517 -7.300 6.205 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.565 -4.262 6.469 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.652 -6.174 5.658 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.855 -5.010 4.618 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.042 -4.625 8.301 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.526 -5.396 8.640 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.856 -6.385 8.111 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.038 -4.182 5.347 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.734 -3.158 5.992 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.544 -4.339 7.049 1.00 0.00 H new ATOM 272 N CYS A 21 -2.823 -5.137 7.202 1.00 0.00 N ATOM 273 CA CYS A 21 -4.003 -4.983 8.045 1.00 0.00 C ATOM 274 C CYS A 21 -5.251 -5.496 7.332 1.00 0.00 C ATOM 275 O CYS A 21 -6.213 -5.919 7.972 1.00 0.00 O ATOM 276 CB CYS A 21 -4.191 -3.514 8.431 1.00 0.00 C ATOM 277 SG CYS A 21 -4.275 -2.376 7.012 1.00 0.00 S ATOM 0 H CYS A 21 -2.493 -4.271 6.777 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.853 -5.573 8.949 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.106 -3.417 9.015 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.367 -3.211 9.077 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.245 -2.566 6.242 1.00 0.00 H new ATOM 282 N MET A 22 -5.226 -5.456 6.004 1.00 0.00 N ATOM 283 CA MET A 22 -6.354 -5.918 5.204 1.00 0.00 C ATOM 284 C MET A 22 -7.573 -5.025 5.415 1.00 0.00 C ATOM 285 O MET A 22 -8.674 -5.512 5.668 1.00 0.00 O ATOM 286 CB MET A 22 -6.701 -7.365 5.561 1.00 0.00 C ATOM 287 CG MET A 22 -5.553 -8.337 5.339 1.00 0.00 C ATOM 288 SD MET A 22 -5.554 -9.045 3.680 1.00 0.00 S ATOM 289 CE MET A 22 -3.891 -9.704 3.593 1.00 0.00 C ATOM 0 H MET A 22 -4.437 -5.108 5.459 1.00 0.00 H new ATOM 0 HA MET A 22 -6.066 -5.868 4.154 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.007 -7.409 6.606 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.556 -7.683 4.965 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.608 -7.822 5.510 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.615 -9.141 6.073 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.532 -9.651 2.565 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.234 -9.120 4.238 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.894 -10.743 3.923 1.00 0.00 H new ATOM 299 N GLU A 23 -7.366 -3.716 5.310 1.00 0.00 N ATOM 300 CA GLU A 23 -8.449 -2.756 5.490 1.00 0.00 C ATOM 301 C GLU A 23 -8.663 -1.932 4.224 1.00 0.00 C ATOM 302 O GLU A 23 -7.727 -1.334 3.694 1.00 0.00 O ATOM 303 CB GLU A 23 -8.147 -1.829 6.670 1.00 0.00 C ATOM 304 CG GLU A 23 -8.681 -2.339 7.997 1.00 0.00 C ATOM 305 CD GLU A 23 -10.184 -2.539 7.983 1.00 0.00 C ATOM 306 OE1 GLU A 23 -10.635 -3.625 7.561 1.00 0.00 O ATOM 307 OE2 GLU A 23 -10.910 -1.610 8.394 1.00 0.00 O ATOM 0 H GLU A 23 -6.460 -3.297 5.102 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.363 -3.313 5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.068 -1.696 6.749 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.576 -0.847 6.469 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.195 -3.284 8.241 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.420 -1.633 8.785 1.00 0.00 H new ATOM 314 N SER A 24 -9.902 -1.907 3.743 1.00 0.00 N ATOM 315 CA SER A 24 -10.239 -1.161 2.536 1.00 0.00 C ATOM 316 C SER A 24 -9.504 0.175 2.501 1.00 0.00 C ATOM 317 O SER A 24 -9.653 1.003 3.400 1.00 0.00 O ATOM 318 CB SER A 24 -11.749 -0.928 2.461 1.00 0.00 C ATOM 319 OG SER A 24 -12.192 -0.104 3.526 1.00 0.00 O ATOM 0 H SER A 24 -10.689 -2.395 4.171 1.00 0.00 H new ATOM 0 HA SER A 24 -9.926 -1.750 1.674 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.001 -0.463 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.270 -1.885 2.497 1.00 0.00 H new ATOM 0 HG SER A 24 -11.493 0.545 3.750 1.00 0.00 H new ATOM 325 N PHE A 25 -8.709 0.378 1.455 1.00 0.00 N ATOM 326 CA PHE A 25 -7.949 1.613 1.301 1.00 0.00 C ATOM 327 C PHE A 25 -8.880 2.821 1.241 1.00 0.00 C ATOM 328 O PHE A 25 -9.561 3.046 0.240 1.00 0.00 O ATOM 329 CB PHE A 25 -7.090 1.554 0.036 1.00 0.00 C ATOM 330 CG PHE A 25 -5.921 0.618 0.149 1.00 0.00 C ATOM 331 CD1 PHE A 25 -5.016 0.742 1.190 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.728 -0.386 -0.786 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.938 -0.118 1.295 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.653 -1.249 -0.686 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.758 -1.115 0.357 1.00 0.00 C ATOM 0 H PHE A 25 -8.575 -0.297 0.702 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.299 1.720 2.169 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.713 1.244 -0.803 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.723 2.555 -0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.154 1.519 1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.426 -0.496 -1.603 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.238 -0.010 2.110 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.513 -2.027 -1.422 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.918 -1.789 0.439 1.00 0.00 H new ATOM 345 N THR A 26 -8.905 3.596 2.321 1.00 0.00 N ATOM 346 CA THR A 26 -9.752 4.779 2.394 1.00 0.00 C ATOM 347 C THR A 26 -9.059 5.990 1.781 1.00 0.00 C ATOM 348 O THR A 26 -7.972 5.874 1.215 1.00 0.00 O ATOM 349 CB THR A 26 -10.138 5.105 3.849 1.00 0.00 C ATOM 350 OG1 THR A 26 -8.982 5.530 4.579 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.757 3.894 4.529 1.00 0.00 C ATOM 0 H THR A 26 -8.347 3.425 3.158 1.00 0.00 H new ATOM 0 HA THR A 26 -10.656 4.555 1.827 1.00 0.00 H new ATOM 0 HB THR A 26 -10.874 5.909 3.835 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.177 5.353 4.049 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.021 4.149 5.555 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.653 3.591 3.988 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.040 3.073 4.532 1.00 0.00 H new ATOM 359 N GLU A 27 -9.695 7.152 1.896 1.00 0.00 N ATOM 360 CA GLU A 27 -9.138 8.385 1.352 1.00 0.00 C ATOM 361 C GLU A 27 -8.393 9.167 2.430 1.00 0.00 C ATOM 362 O GLU A 27 -7.182 9.367 2.341 1.00 0.00 O ATOM 363 CB GLU A 27 -10.247 9.251 0.752 1.00 0.00 C ATOM 364 CG GLU A 27 -10.490 8.991 -0.725 1.00 0.00 C ATOM 365 CD GLU A 27 -9.645 9.877 -1.620 1.00 0.00 C ATOM 366 OE1 GLU A 27 -8.455 9.554 -1.820 1.00 0.00 O ATOM 367 OE2 GLU A 27 -10.173 10.892 -2.120 1.00 0.00 O ATOM 0 H GLU A 27 -10.596 7.265 2.361 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.431 8.119 0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.172 9.073 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.991 10.301 0.890 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.274 7.946 -0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.544 9.153 -0.950 1.00 0.00 H new ATOM 374 N GLU A 28 -9.127 9.608 3.447 1.00 0.00 N ATOM 375 CA GLU A 28 -8.536 10.370 4.541 1.00 0.00 C ATOM 376 C GLU A 28 -7.931 9.440 5.587 1.00 0.00 C ATOM 377 O GLU A 28 -7.838 9.790 6.763 1.00 0.00 O ATOM 378 CB GLU A 28 -9.588 11.271 5.190 1.00 0.00 C ATOM 379 CG GLU A 28 -9.694 12.645 4.549 1.00 0.00 C ATOM 380 CD GLU A 28 -8.640 13.609 5.057 1.00 0.00 C ATOM 381 OE1 GLU A 28 -7.458 13.444 4.687 1.00 0.00 O ATOM 382 OE2 GLU A 28 -8.996 14.528 5.823 1.00 0.00 O ATOM 0 H GLU A 28 -10.131 9.451 3.536 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.740 10.991 4.129 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.559 10.779 5.136 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.350 11.390 6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.599 12.546 3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.683 13.058 4.745 1.00 0.00 H new ATOM 389 N GLN A 29 -7.523 8.253 5.150 1.00 0.00 N ATOM 390 CA GLN A 29 -6.928 7.271 6.050 1.00 0.00 C ATOM 391 C GLN A 29 -6.402 6.069 5.272 1.00 0.00 C ATOM 392 O GLN A 29 -6.644 5.938 4.072 1.00 0.00 O ATOM 393 CB GLN A 29 -7.954 6.813 7.088 1.00 0.00 C ATOM 394 CG GLN A 29 -7.358 6.572 8.466 1.00 0.00 C ATOM 395 CD GLN A 29 -7.360 7.818 9.329 1.00 0.00 C ATOM 396 OE1 GLN A 29 -8.379 8.498 9.455 1.00 0.00 O ATOM 397 NE2 GLN A 29 -6.216 8.125 9.928 1.00 0.00 N ATOM 0 H GLN A 29 -7.593 7.948 4.179 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.090 7.744 6.562 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.739 7.565 7.167 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.426 5.894 6.740 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.921 5.786 8.969 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.335 6.212 8.357 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.396 7.533 9.796 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.157 8.953 10.521 1.00 0.00 H new ATOM 406 N LEU A 30 -5.681 5.193 5.964 1.00 0.00 N ATOM 407 CA LEU A 30 -5.120 4.001 5.338 1.00 0.00 C ATOM 408 C LEU A 30 -4.807 4.254 3.867 1.00 0.00 C ATOM 409 O LEU A 30 -5.116 3.430 3.006 1.00 0.00 O ATOM 410 CB LEU A 30 -6.091 2.827 5.470 1.00 0.00 C ATOM 411 CG LEU A 30 -6.605 2.536 6.880 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.767 1.555 6.833 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.484 1.995 7.756 1.00 0.00 C ATOM 0 H LEU A 30 -5.471 5.286 6.958 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.190 3.755 5.851 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.949 3.016 4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.599 1.931 5.092 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.961 3.470 7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.120 1.360 7.846 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.578 1.980 6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.437 0.621 6.378 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.868 1.794 8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.097 1.072 7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.682 2.731 7.817 1.00 0.00 H new ATOM 425 N ARG A 31 -4.190 5.397 3.587 1.00 0.00 N ATOM 426 CA ARG A 31 -3.834 5.758 2.220 1.00 0.00 C ATOM 427 C ARG A 31 -2.915 4.708 1.602 1.00 0.00 C ATOM 428 O ARG A 31 -1.895 4.325 2.175 1.00 0.00 O ATOM 429 CB ARG A 31 -3.152 7.128 2.193 1.00 0.00 C ATOM 430 CG ARG A 31 -4.125 8.291 2.105 1.00 0.00 C ATOM 431 CD ARG A 31 -3.561 9.540 2.764 1.00 0.00 C ATOM 432 NE ARG A 31 -2.772 10.342 1.833 1.00 0.00 N ATOM 433 CZ ARG A 31 -3.305 11.121 0.899 1.00 0.00 C ATOM 434 NH1 ARG A 31 -4.623 11.203 0.773 1.00 0.00 N ATOM 435 NH2 ARG A 31 -2.521 11.820 0.089 1.00 0.00 N ATOM 0 H ARG A 31 -3.926 6.089 4.288 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.751 5.804 1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.545 7.240 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.472 7.169 1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.350 8.500 1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.065 8.018 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.379 10.143 3.158 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.939 9.253 3.612 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.755 10.302 1.904 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.229 10.667 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.030 11.802 0.055 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.507 11.760 0.183 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.932 12.418 -0.628 1.00 0.00 H new ATOM 449 N PRO A 32 -3.284 4.230 0.404 1.00 0.00 N ATOM 450 CA PRO A 32 -2.507 3.218 -0.317 1.00 0.00 C ATOM 451 C PRO A 32 -1.181 3.765 -0.835 1.00 0.00 C ATOM 452 O PRO A 32 -1.154 4.627 -1.714 1.00 0.00 O ATOM 453 CB PRO A 32 -3.420 2.836 -1.485 1.00 0.00 C ATOM 454 CG PRO A 32 -4.284 4.031 -1.697 1.00 0.00 C ATOM 455 CD PRO A 32 -4.488 4.641 -0.338 1.00 0.00 C ATOM 0 HA PRO A 32 -2.237 2.379 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.842 2.602 -2.379 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.015 1.954 -1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.810 4.740 -2.376 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.237 3.749 -2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.575 5.726 -0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.398 4.272 0.136 1.00 0.00 H new ATOM 463 N LYS A 33 -0.083 3.260 -0.284 1.00 0.00 N ATOM 464 CA LYS A 33 1.248 3.696 -0.691 1.00 0.00 C ATOM 465 C LYS A 33 1.993 2.574 -1.407 1.00 0.00 C ATOM 466 O LYS A 33 2.056 1.445 -0.918 1.00 0.00 O ATOM 467 CB LYS A 33 2.050 4.158 0.528 1.00 0.00 C ATOM 468 CG LYS A 33 1.345 5.221 1.352 1.00 0.00 C ATOM 469 CD LYS A 33 1.224 6.530 0.589 1.00 0.00 C ATOM 470 CE LYS A 33 2.362 7.480 0.929 1.00 0.00 C ATOM 471 NZ LYS A 33 2.005 8.394 2.049 1.00 0.00 N ATOM 0 H LYS A 33 -0.088 2.548 0.446 1.00 0.00 H new ATOM 0 HA LYS A 33 1.134 4.531 -1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.258 3.297 1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.011 4.548 0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.352 4.868 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.895 5.388 2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.224 6.329 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.271 7.003 0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.248 6.904 1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.620 8.068 0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.610 9.239 2.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.008 8.678 1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.147 7.904 2.955 1.00 0.00 H new ATOM 485 N LEU A 34 2.557 2.892 -2.568 1.00 0.00 N ATOM 486 CA LEU A 34 3.300 1.910 -3.351 1.00 0.00 C ATOM 487 C LEU A 34 4.799 2.037 -3.102 1.00 0.00 C ATOM 488 O LEU A 34 5.353 3.137 -3.129 1.00 0.00 O ATOM 489 CB LEU A 34 3.002 2.087 -4.841 1.00 0.00 C ATOM 490 CG LEU A 34 3.260 0.868 -5.726 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.762 -0.399 -5.048 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.595 1.044 -7.084 1.00 0.00 C ATOM 0 H LEU A 34 2.514 3.821 -2.987 1.00 0.00 H new ATOM 0 HA LEU A 34 2.982 0.916 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.957 2.376 -4.950 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.602 2.916 -5.215 1.00 0.00 H new ATOM 0 HG LEU A 34 4.335 0.776 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.954 -1.256 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.283 -0.534 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.691 -0.316 -4.864 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.789 0.167 -7.701 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.520 1.162 -6.950 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.999 1.929 -7.575 1.00 0.00 H new ATOM 504 N LEU A 35 5.451 0.905 -2.862 1.00 0.00 N ATOM 505 CA LEU A 35 6.888 0.888 -2.610 1.00 0.00 C ATOM 506 C LEU A 35 7.666 0.689 -3.907 1.00 0.00 C ATOM 507 O LEU A 35 7.110 0.254 -4.917 1.00 0.00 O ATOM 508 CB LEU A 35 7.239 -0.221 -1.617 1.00 0.00 C ATOM 509 CG LEU A 35 6.618 -0.096 -0.225 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.877 -1.353 0.590 1.00 0.00 C ATOM 511 CD2 LEU A 35 7.163 1.130 0.494 1.00 0.00 C ATOM 0 H LEU A 35 5.008 -0.013 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 35 7.168 1.851 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.933 -1.175 -2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.323 -0.254 -1.508 1.00 0.00 H new ATOM 0 HG LEU A 35 5.540 0.023 -0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.428 -1.245 1.577 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.438 -2.212 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.951 -1.504 0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.710 1.203 1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.245 1.041 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.925 2.025 -0.081 1.00 0.00 H new ATOM 523 N HIS A 36 8.956 1.008 -3.873 1.00 0.00 N ATOM 524 CA HIS A 36 9.811 0.861 -5.045 1.00 0.00 C ATOM 525 C HIS A 36 9.897 -0.600 -5.476 1.00 0.00 C ATOM 526 O HIS A 36 10.467 -0.918 -6.520 1.00 0.00 O ATOM 527 CB HIS A 36 11.211 1.402 -4.752 1.00 0.00 C ATOM 528 CG HIS A 36 11.241 2.876 -4.491 1.00 0.00 C ATOM 529 ND1 HIS A 36 10.247 3.742 -4.186 1.00 0.00 N flip ATOM 530 CD2 HIS A 36 12.399 3.624 -4.533 1.00 0.00 C flip ATOM 531 CE1 HIS A 36 10.816 4.984 -4.049 1.00 0.00 C flip ATOM 532 NE2 HIS A 36 12.115 4.886 -4.262 1.00 0.00 N flip ATOM 0 H HIS A 36 9.432 1.370 -3.047 1.00 0.00 H new ATOM 0 HA HIS A 36 9.370 1.436 -5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.620 0.880 -3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.862 1.178 -5.597 1.00 0.00 H new ATOM 0 HD2 HIS A 36 13.384 3.239 -4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.287 5.894 -3.806 1.00 0.00 H new ATOM 0 HE2 HIS A 36 12.786 5.654 -4.224 1.00 0.00 H new ATOM 540 N CYS A 37 9.327 -1.485 -4.665 1.00 0.00 N ATOM 541 CA CYS A 37 9.340 -2.913 -4.960 1.00 0.00 C ATOM 542 C CYS A 37 8.132 -3.304 -5.806 1.00 0.00 C ATOM 543 O CYS A 37 8.257 -4.041 -6.784 1.00 0.00 O ATOM 544 CB CYS A 37 9.352 -3.723 -3.663 1.00 0.00 C ATOM 545 SG CYS A 37 7.873 -3.487 -2.625 1.00 0.00 S ATOM 0 H CYS A 37 8.850 -1.238 -3.798 1.00 0.00 H new ATOM 0 HA CYS A 37 10.245 -3.134 -5.526 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.445 -4.781 -3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.235 -3.451 -3.085 1.00 0.00 H new ATOM 0 HG CYS A 37 8.034 -4.107 -1.494 1.00 0.00 H new ATOM 550 N GLY A 38 6.961 -2.804 -5.423 1.00 0.00 N ATOM 551 CA GLY A 38 5.747 -3.112 -6.157 1.00 0.00 C ATOM 552 C GLY A 38 4.565 -3.365 -5.242 1.00 0.00 C ATOM 553 O GLY A 38 3.420 -3.100 -5.608 1.00 0.00 O ATOM 0 H GLY A 38 6.831 -2.191 -4.618 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.513 -2.286 -6.828 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.915 -3.991 -6.779 1.00 0.00 H new ATOM 557 N HIS A 39 4.842 -3.881 -4.049 1.00 0.00 N ATOM 558 CA HIS A 39 3.792 -4.172 -3.079 1.00 0.00 C ATOM 559 C HIS A 39 3.094 -2.891 -2.633 1.00 0.00 C ATOM 560 O HIS A 39 3.724 -1.840 -2.505 1.00 0.00 O ATOM 561 CB HIS A 39 4.376 -4.897 -1.866 1.00 0.00 C ATOM 562 CG HIS A 39 4.752 -6.320 -2.142 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.965 -6.863 -1.775 1.00 0.00 N ATOM 564 CD2 HIS A 39 4.066 -7.315 -2.752 1.00 0.00 C ATOM 565 CE1 HIS A 39 6.010 -8.129 -2.149 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.869 -8.428 -2.744 1.00 0.00 N ATOM 0 H HIS A 39 5.784 -4.106 -3.731 1.00 0.00 H new ATOM 0 HA HIS A 39 3.056 -4.817 -3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.258 -4.357 -1.521 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.649 -4.873 -1.054 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.072 -7.246 -3.168 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.838 -8.805 -1.995 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.625 -9.338 -3.134 1.00 0.00 H new ATOM 574 N THR A 40 1.789 -2.984 -2.400 1.00 0.00 N ATOM 575 CA THR A 40 1.005 -1.833 -1.971 1.00 0.00 C ATOM 576 C THR A 40 0.544 -1.988 -0.526 1.00 0.00 C ATOM 577 O THR A 40 -0.128 -2.960 -0.181 1.00 0.00 O ATOM 578 CB THR A 40 -0.227 -1.625 -2.872 1.00 0.00 C ATOM 579 OG1 THR A 40 0.172 -1.581 -4.246 1.00 0.00 O ATOM 580 CG2 THR A 40 -0.953 -0.338 -2.508 1.00 0.00 C ATOM 0 H THR A 40 1.252 -3.845 -2.501 1.00 0.00 H new ATOM 0 HA THR A 40 1.655 -0.962 -2.050 1.00 0.00 H new ATOM 0 HB THR A 40 -0.907 -2.463 -2.719 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.601 -1.770 -4.817 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.819 -0.213 -3.158 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.282 -0.387 -1.470 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.279 0.509 -2.635 1.00 0.00 H new ATOM 588 N ILE A 41 0.909 -1.026 0.313 1.00 0.00 N ATOM 589 CA ILE A 41 0.531 -1.056 1.721 1.00 0.00 C ATOM 590 C ILE A 41 -0.056 0.280 2.161 1.00 0.00 C ATOM 591 O ILE A 41 0.271 1.329 1.605 1.00 0.00 O ATOM 592 CB ILE A 41 1.734 -1.397 2.620 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.402 -2.689 2.147 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.293 -1.521 4.070 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.664 -3.030 2.908 1.00 0.00 C ATOM 0 H ILE A 41 1.466 -0.215 0.043 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.224 -1.835 1.828 1.00 0.00 H new ATOM 0 HB ILE A 41 2.462 -0.588 2.551 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.694 -3.512 2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.640 -2.599 1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.154 -1.762 4.693 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.859 -0.577 4.400 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.549 -2.313 4.158 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.084 -3.958 2.519 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.390 -2.225 2.788 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.429 -3.153 3.965 1.00 0.00 H new ATOM 607 N CYS A 42 -0.925 0.236 3.165 1.00 0.00 N ATOM 608 CA CYS A 42 -1.558 1.443 3.683 1.00 0.00 C ATOM 609 C CYS A 42 -0.559 2.288 4.468 1.00 0.00 C ATOM 610 O CYS A 42 0.352 1.758 5.105 1.00 0.00 O ATOM 611 CB CYS A 42 -2.747 1.079 4.575 1.00 0.00 C ATOM 612 SG CYS A 42 -2.277 0.390 6.195 1.00 0.00 S ATOM 0 H CYS A 42 -1.207 -0.623 3.637 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.914 2.028 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.355 1.970 4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.372 0.355 4.052 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.035 -0.630 6.469 1.00 0.00 H new ATOM 617 N ARG A 43 -0.737 3.604 4.418 1.00 0.00 N ATOM 618 CA ARG A 43 0.149 4.522 5.124 1.00 0.00 C ATOM 619 C ARG A 43 0.262 4.144 6.598 1.00 0.00 C ATOM 620 O ARG A 43 1.303 4.344 7.222 1.00 0.00 O ATOM 621 CB ARG A 43 -0.360 5.958 4.992 1.00 0.00 C ATOM 622 CG ARG A 43 -1.501 6.290 5.940 1.00 0.00 C ATOM 623 CD ARG A 43 -1.475 7.753 6.353 1.00 0.00 C ATOM 624 NE ARG A 43 -2.792 8.229 6.767 1.00 0.00 N ATOM 625 CZ ARG A 43 -3.159 9.505 6.726 1.00 0.00 C ATOM 626 NH1 ARG A 43 -2.313 10.428 6.292 1.00 0.00 N ATOM 627 NH2 ARG A 43 -4.375 9.859 7.120 1.00 0.00 N ATOM 0 H ARG A 43 -1.486 4.058 3.896 1.00 0.00 H new ATOM 0 HA ARG A 43 1.139 4.452 4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.466 6.645 5.176 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.691 6.124 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.453 6.064 5.459 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.434 5.659 6.827 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.768 7.886 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.116 8.358 5.521 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.467 7.544 7.106 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.377 10.159 5.988 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.598 11.407 6.262 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.029 9.151 7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.656 10.839 7.088 1.00 0.00 H new ATOM 641 N GLN A 44 -0.818 3.598 7.147 1.00 0.00 N ATOM 642 CA GLN A 44 -0.841 3.193 8.548 1.00 0.00 C ATOM 643 C GLN A 44 0.263 2.183 8.841 1.00 0.00 C ATOM 644 O GLN A 44 0.968 2.290 9.845 1.00 0.00 O ATOM 645 CB GLN A 44 -2.203 2.597 8.907 1.00 0.00 C ATOM 646 CG GLN A 44 -2.160 1.656 10.101 1.00 0.00 C ATOM 647 CD GLN A 44 -3.539 1.198 10.532 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.251 0.532 9.630 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -3.960 1.439 11.664 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.688 3.426 6.644 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.669 4.079 9.159 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.901 3.407 9.119 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.593 2.058 8.044 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.554 0.785 9.851 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.670 2.157 10.936 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.379 1.954 12.325 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.890 1.124 11.940 1.00 0.00 H new ATOM 658 N CYS A 45 0.408 1.200 7.958 1.00 0.00 N ATOM 659 CA CYS A 45 1.426 0.169 8.121 1.00 0.00 C ATOM 660 C CYS A 45 2.793 0.678 7.672 1.00 0.00 C ATOM 661 O CYS A 45 3.824 0.280 8.215 1.00 0.00 O ATOM 662 CB CYS A 45 1.047 -1.081 7.324 1.00 0.00 C ATOM 663 SG CYS A 45 -0.404 -1.968 7.976 1.00 0.00 S ATOM 0 H CYS A 45 -0.167 1.096 7.122 1.00 0.00 H new ATOM 0 HA CYS A 45 1.483 -0.086 9.179 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.850 -0.794 6.291 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.899 -1.761 7.309 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.490 -1.399 7.544 1.00 0.00 H new ATOM 668 N LEU A 46 2.792 1.559 6.679 1.00 0.00 N ATOM 669 CA LEU A 46 4.032 2.124 6.156 1.00 0.00 C ATOM 670 C LEU A 46 4.665 3.076 7.166 1.00 0.00 C ATOM 671 O LEU A 46 5.888 3.181 7.251 1.00 0.00 O ATOM 672 CB LEU A 46 3.767 2.859 4.842 1.00 0.00 C ATOM 673 CG LEU A 46 4.979 3.520 4.185 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.638 2.566 3.200 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.573 4.811 3.490 1.00 0.00 C ATOM 0 H LEU A 46 1.947 1.898 6.219 1.00 0.00 H new ATOM 0 HA LEU A 46 4.726 1.304 5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.336 2.151 4.134 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.014 3.626 5.024 1.00 0.00 H new ATOM 0 HG LEU A 46 5.702 3.763 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.499 3.053 2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.966 1.669 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.922 2.291 2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.449 5.267 3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.830 4.593 2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.148 5.499 4.221 1.00 0.00 H new ATOM 687 N GLU A 47 3.823 3.765 7.930 1.00 0.00 N ATOM 688 CA GLU A 47 4.302 4.707 8.936 1.00 0.00 C ATOM 689 C GLU A 47 4.990 3.974 10.084 1.00 0.00 C ATOM 690 O GLU A 47 6.070 4.365 10.526 1.00 0.00 O ATOM 691 CB GLU A 47 3.141 5.545 9.474 1.00 0.00 C ATOM 692 CG GLU A 47 2.864 6.797 8.659 1.00 0.00 C ATOM 693 CD GLU A 47 3.648 7.998 9.150 1.00 0.00 C ATOM 694 OE1 GLU A 47 3.220 8.620 10.146 1.00 0.00 O ATOM 695 OE2 GLU A 47 4.689 8.317 8.539 1.00 0.00 O ATOM 0 H GLU A 47 2.807 3.689 7.872 1.00 0.00 H new ATOM 0 HA GLU A 47 5.029 5.367 8.463 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.241 4.931 9.497 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.358 5.832 10.503 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.112 6.608 7.614 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.798 7.023 8.698 1.00 0.00 H new ATOM 702 N LYS A 48 4.357 2.909 10.562 1.00 0.00 N ATOM 703 CA LYS A 48 4.906 2.120 11.658 1.00 0.00 C ATOM 704 C LYS A 48 6.290 1.586 11.304 1.00 0.00 C ATOM 705 O LYS A 48 7.136 1.394 12.179 1.00 0.00 O ATOM 706 CB LYS A 48 3.970 0.957 11.996 1.00 0.00 C ATOM 707 CG LYS A 48 2.929 1.300 13.047 1.00 0.00 C ATOM 708 CD LYS A 48 1.662 1.854 12.417 1.00 0.00 C ATOM 709 CE LYS A 48 0.593 2.130 13.463 1.00 0.00 C ATOM 710 NZ LYS A 48 0.726 3.495 14.044 1.00 0.00 N ATOM 0 H LYS A 48 3.462 2.572 10.207 1.00 0.00 H new ATOM 0 HA LYS A 48 4.998 2.769 12.529 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.463 0.633 11.087 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.564 0.113 12.347 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.689 0.409 13.627 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.340 2.031 13.743 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.894 2.774 11.881 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.280 1.145 11.683 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.393 2.022 13.012 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.663 1.388 14.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.020 3.645 14.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.657 3.590 14.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.634 4.204 13.289 1.00 0.00 H new ATOM 724 N LEU A 49 6.516 1.349 10.016 1.00 0.00 N ATOM 725 CA LEU A 49 7.799 0.839 9.546 1.00 0.00 C ATOM 726 C LEU A 49 8.787 1.978 9.316 1.00 0.00 C ATOM 727 O LEU A 49 9.912 1.948 9.818 1.00 0.00 O ATOM 728 CB LEU A 49 7.610 0.044 8.252 1.00 0.00 C ATOM 729 CG LEU A 49 6.818 -1.258 8.374 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.529 -1.838 6.998 1.00 0.00 C ATOM 731 CD2 LEU A 49 7.573 -2.264 9.231 1.00 0.00 C ATOM 0 H LEU A 49 5.827 1.502 9.279 1.00 0.00 H new ATOM 0 HA LEU A 49 8.204 0.181 10.315 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.109 0.684 7.526 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.594 -0.189 7.846 1.00 0.00 H new ATOM 0 HG LEU A 49 5.867 -1.038 8.860 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.965 -2.764 7.105 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.946 -1.123 6.417 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.469 -2.043 6.485 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.994 -3.184 9.307 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.539 -2.479 8.774 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.728 -1.850 10.227 1.00 0.00 H new ATOM 743 N LEU A 50 8.360 2.981 8.558 1.00 0.00 N ATOM 744 CA LEU A 50 9.206 4.132 8.263 1.00 0.00 C ATOM 745 C LEU A 50 9.748 4.752 9.547 1.00 0.00 C ATOM 746 O LEU A 50 10.919 5.121 9.624 1.00 0.00 O ATOM 747 CB LEU A 50 8.421 5.178 7.470 1.00 0.00 C ATOM 748 CG LEU A 50 9.238 6.049 6.515 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.371 6.536 5.364 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.851 7.226 7.259 1.00 0.00 C ATOM 0 H LEU A 50 7.432 3.021 8.136 1.00 0.00 H new ATOM 0 HA LEU A 50 10.049 3.788 7.663 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.651 4.665 6.893 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.908 5.831 8.176 1.00 0.00 H new ATOM 0 HG LEU A 50 10.047 5.445 6.104 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.969 7.154 4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.980 5.679 4.815 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.541 7.124 5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.429 7.835 6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.058 7.831 7.699 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.506 6.856 8.048 1.00 0.00 H new ATOM 762 N ALA A 51 8.887 4.861 10.554 1.00 0.00 N ATOM 763 CA ALA A 51 9.281 5.432 11.837 1.00 0.00 C ATOM 764 C ALA A 51 10.591 4.827 12.328 1.00 0.00 C ATOM 765 O ALA A 51 11.562 5.542 12.574 1.00 0.00 O ATOM 766 CB ALA A 51 8.181 5.223 12.867 1.00 0.00 C ATOM 0 H ALA A 51 7.913 4.562 10.506 1.00 0.00 H new ATOM 0 HA ALA A 51 9.436 6.502 11.699 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.488 5.654 13.820 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.267 5.709 12.527 1.00 0.00 H new ATOM 0 HB3 ALA A 51 7.999 4.156 12.993 1.00 0.00 H new ATOM 827 N GLY A 56 15.342 4.424 4.696 1.00 0.00 N ATOM 828 CA GLY A 56 14.318 3.848 3.844 1.00 0.00 C ATOM 829 C GLY A 56 13.281 3.070 4.629 1.00 0.00 C ATOM 830 O GLY A 56 13.142 3.251 5.839 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.825 4.643 3.285 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.786 3.188 3.113 1.00 0.00 H new ATOM 834 N VAL A 57 12.547 2.202 3.939 1.00 0.00 N ATOM 835 CA VAL A 57 11.516 1.394 4.579 1.00 0.00 C ATOM 836 C VAL A 57 11.586 -0.056 4.113 1.00 0.00 C ATOM 837 O VAL A 57 11.333 -0.356 2.946 1.00 0.00 O ATOM 838 CB VAL A 57 10.108 1.948 4.288 1.00 0.00 C ATOM 839 CG1 VAL A 57 9.046 1.077 4.942 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.995 3.389 4.764 1.00 0.00 C ATOM 0 H VAL A 57 12.648 2.041 2.937 1.00 0.00 H new ATOM 0 HA VAL A 57 11.701 1.437 5.652 1.00 0.00 H new ATOM 0 HB VAL A 57 9.944 1.931 3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.058 1.484 4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 57 9.115 0.063 4.549 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.203 1.060 6.020 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.994 3.765 4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 57 10.178 3.433 5.838 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.731 4.002 4.245 1.00 0.00 H new ATOM 850 N ARG A 58 11.929 -0.951 5.033 1.00 0.00 N ATOM 851 CA ARG A 58 12.033 -2.370 4.717 1.00 0.00 C ATOM 852 C ARG A 58 10.650 -2.992 4.548 1.00 0.00 C ATOM 853 O ARG A 58 9.845 -3.005 5.480 1.00 0.00 O ATOM 854 CB ARG A 58 12.803 -3.105 5.816 1.00 0.00 C ATOM 855 CG ARG A 58 12.944 -4.598 5.568 1.00 0.00 C ATOM 856 CD ARG A 58 13.673 -5.286 6.711 1.00 0.00 C ATOM 857 NE ARG A 58 12.838 -5.400 7.903 1.00 0.00 N ATOM 858 CZ ARG A 58 12.747 -4.453 8.830 1.00 0.00 C ATOM 859 NH1 ARG A 58 13.436 -3.328 8.703 1.00 0.00 N ATOM 860 NH2 ARG A 58 11.965 -4.631 9.887 1.00 0.00 N ATOM 0 H ARG A 58 12.140 -0.718 6.004 1.00 0.00 H new ATOM 0 HA ARG A 58 12.575 -2.468 3.776 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.796 -2.665 5.908 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.296 -2.950 6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.956 -5.042 5.445 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.486 -4.764 4.637 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.989 -6.280 6.393 1.00 0.00 H new ATOM 0 HD3 ARG A 58 14.577 -4.727 6.954 1.00 0.00 H new ATOM 0 HE ARG A 58 12.295 -6.254 8.031 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.038 -3.188 7.892 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.364 -2.603 9.416 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.433 -5.496 9.988 1.00 0.00 H new ATOM 0 HH22 ARG A 58 11.896 -3.903 10.598 1.00 0.00 H new ATOM 874 N CYS A 59 10.380 -3.506 3.353 1.00 0.00 N ATOM 875 CA CYS A 59 9.095 -4.129 3.060 1.00 0.00 C ATOM 876 C CYS A 59 8.963 -5.469 3.778 1.00 0.00 C ATOM 877 O CYS A 59 9.829 -6.339 3.685 1.00 0.00 O ATOM 878 CB CYS A 59 8.933 -4.328 1.552 1.00 0.00 C ATOM 879 SG CYS A 59 7.267 -4.867 1.047 1.00 0.00 S ATOM 0 H CYS A 59 11.035 -3.503 2.571 1.00 0.00 H new ATOM 0 HA CYS A 59 8.308 -3.466 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 59 9.169 -3.392 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.660 -5.066 1.214 1.00 0.00 H new ATOM 0 HG CYS A 59 6.393 -3.976 1.412 1.00 0.00 H new ATOM 884 N PRO A 60 7.854 -5.640 4.512 1.00 0.00 N ATOM 885 CA PRO A 60 7.582 -6.871 5.260 1.00 0.00 C ATOM 886 C PRO A 60 7.275 -8.051 4.343 1.00 0.00 C ATOM 887 O PRO A 60 6.960 -9.146 4.808 1.00 0.00 O ATOM 888 CB PRO A 60 6.352 -6.513 6.098 1.00 0.00 C ATOM 889 CG PRO A 60 5.680 -5.423 5.337 1.00 0.00 C ATOM 890 CD PRO A 60 6.779 -4.645 4.668 1.00 0.00 C ATOM 0 HA PRO A 60 8.442 -7.186 5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 60 5.694 -7.373 6.223 1.00 0.00 H new ATOM 0 HB3 PRO A 60 6.636 -6.182 7.097 1.00 0.00 H new ATOM 0 HG2 PRO A 60 4.987 -5.831 4.601 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.099 -4.784 6.002 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.460 -4.244 3.706 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.100 -3.799 5.275 1.00 0.00 H new ATOM 898 N PHE A 61 7.370 -7.820 3.038 1.00 0.00 N ATOM 899 CA PHE A 61 7.103 -8.864 2.055 1.00 0.00 C ATOM 900 C PHE A 61 8.377 -9.247 1.309 1.00 0.00 C ATOM 901 O PHE A 61 8.799 -10.404 1.332 1.00 0.00 O ATOM 902 CB PHE A 61 6.037 -8.397 1.061 1.00 0.00 C ATOM 903 CG PHE A 61 4.769 -7.931 1.717 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.088 -8.752 2.601 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.258 -6.671 1.451 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.920 -8.326 3.206 1.00 0.00 C ATOM 907 CE2 PHE A 61 3.091 -6.239 2.052 1.00 0.00 C ATOM 908 CZ PHE A 61 2.422 -7.067 2.932 1.00 0.00 C ATOM 0 H PHE A 61 7.630 -6.919 2.636 1.00 0.00 H new ATOM 0 HA PHE A 61 6.736 -9.743 2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.444 -7.585 0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.804 -9.215 0.379 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.474 -9.737 2.820 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.778 -6.018 0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.398 -8.977 3.892 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.703 -5.255 1.834 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.511 -6.731 3.405 1.00 0.00 H new ATOM 918 N CYS A 62 8.985 -8.269 0.646 1.00 0.00 N ATOM 919 CA CYS A 62 10.210 -8.502 -0.109 1.00 0.00 C ATOM 920 C CYS A 62 11.425 -7.979 0.651 1.00 0.00 C ATOM 921 O CYS A 62 12.559 -8.369 0.374 1.00 0.00 O ATOM 922 CB CYS A 62 10.124 -7.830 -1.480 1.00 0.00 C ATOM 923 SG CYS A 62 9.865 -6.028 -1.411 1.00 0.00 S ATOM 0 H CYS A 62 8.649 -7.306 0.616 1.00 0.00 H new ATOM 0 HA CYS A 62 10.324 -9.577 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 62 11.043 -8.033 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.308 -8.282 -2.044 1.00 0.00 H new ATOM 0 HG CYS A 62 8.811 -5.714 -2.104 1.00 0.00 H new ATOM 928 N SER A 63 11.179 -7.093 1.611 1.00 0.00 N ATOM 929 CA SER A 63 12.253 -6.513 2.410 1.00 0.00 C ATOM 930 C SER A 63 13.219 -5.724 1.530 1.00 0.00 C ATOM 931 O SER A 63 14.437 -5.861 1.647 1.00 0.00 O ATOM 932 CB SER A 63 13.009 -7.610 3.160 1.00 0.00 C ATOM 933 OG SER A 63 13.752 -7.071 4.240 1.00 0.00 O ATOM 0 H SER A 63 10.246 -6.761 1.855 1.00 0.00 H new ATOM 0 HA SER A 63 11.807 -5.830 3.133 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.303 -8.351 3.534 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.681 -8.127 2.475 1.00 0.00 H new ATOM 0 HG SER A 63 14.225 -7.793 4.704 1.00 0.00 H new ATOM 939 N LYS A 64 12.666 -4.898 0.648 1.00 0.00 N ATOM 940 CA LYS A 64 13.476 -4.086 -0.252 1.00 0.00 C ATOM 941 C LYS A 64 13.390 -2.609 0.123 1.00 0.00 C ATOM 942 O LYS A 64 12.471 -1.906 -0.296 1.00 0.00 O ATOM 943 CB LYS A 64 13.020 -4.283 -1.699 1.00 0.00 C ATOM 944 CG LYS A 64 13.564 -5.548 -2.341 1.00 0.00 C ATOM 945 CD LYS A 64 12.975 -5.769 -3.724 1.00 0.00 C ATOM 946 CE LYS A 64 13.631 -6.948 -4.427 1.00 0.00 C ATOM 947 NZ LYS A 64 14.844 -6.537 -5.186 1.00 0.00 N ATOM 0 H LYS A 64 11.660 -4.773 0.537 1.00 0.00 H new ATOM 0 HA LYS A 64 14.513 -4.407 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.931 -4.311 -1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.333 -3.422 -2.290 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.650 -5.483 -2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.338 -6.405 -1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.903 -5.945 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.104 -4.868 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.903 -7.704 -3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.915 -7.409 -5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.261 -7.369 -5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.581 -5.834 -5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 15.538 -6.121 -4.533 1.00 0.00 H new ATOM 961 N ILE A 65 14.354 -2.147 0.912 1.00 0.00 N ATOM 962 CA ILE A 65 14.388 -0.754 1.339 1.00 0.00 C ATOM 963 C ILE A 65 13.935 0.176 0.219 1.00 0.00 C ATOM 964 O ILE A 65 14.485 0.153 -0.883 1.00 0.00 O ATOM 965 CB ILE A 65 15.799 -0.339 1.797 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.302 -1.283 2.891 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.794 1.099 2.291 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.437 -1.284 4.132 1.00 0.00 C ATOM 0 H ILE A 65 15.121 -2.717 1.268 1.00 0.00 H new ATOM 0 HA ILE A 65 13.701 -0.666 2.181 1.00 0.00 H new ATOM 0 HB ILE A 65 16.476 -0.407 0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.351 -2.296 2.491 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.318 -0.999 3.166 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.798 1.377 2.611 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.474 1.759 1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.106 1.193 3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 65 15.853 -1.975 4.865 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.408 -0.280 4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.426 -1.597 3.871 1.00 0.00 H new ATOM 980 N THR A 66 12.930 0.997 0.508 1.00 0.00 N ATOM 981 CA THR A 66 12.404 1.936 -0.475 1.00 0.00 C ATOM 982 C THR A 66 13.319 3.147 -0.623 1.00 0.00 C ATOM 983 O THR A 66 13.377 3.766 -1.686 1.00 0.00 O ATOM 984 CB THR A 66 10.992 2.418 -0.091 1.00 0.00 C ATOM 985 OG1 THR A 66 10.164 1.297 0.236 1.00 0.00 O ATOM 986 CG2 THR A 66 10.361 3.206 -1.229 1.00 0.00 C ATOM 0 H THR A 66 12.464 1.031 1.415 1.00 0.00 H new ATOM 0 HA THR A 66 12.353 1.404 -1.425 1.00 0.00 H new ATOM 0 HB THR A 66 11.079 3.071 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.238 1.104 1.194 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.365 3.536 -0.935 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.979 4.075 -1.456 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.287 2.573 -2.113 1.00 0.00 H new ATOM 994 N ARG A 67 14.031 3.479 0.448 1.00 0.00 N ATOM 995 CA ARG A 67 14.943 4.617 0.437 1.00 0.00 C ATOM 996 C ARG A 67 14.178 5.925 0.254 1.00 0.00 C ATOM 997 O ARG A 67 14.467 6.701 -0.657 1.00 0.00 O ATOM 998 CB ARG A 67 15.977 4.458 -0.680 1.00 0.00 C ATOM 999 CG ARG A 67 17.272 3.807 -0.222 1.00 0.00 C ATOM 1000 CD ARG A 67 18.301 4.846 0.194 1.00 0.00 C ATOM 1001 NE ARG A 67 19.659 4.308 0.181 1.00 0.00 N ATOM 1002 CZ ARG A 67 20.749 5.066 0.142 1.00 0.00 C ATOM 1003 NH1 ARG A 67 20.642 6.387 0.113 1.00 0.00 N ATOM 1004 NH2 ARG A 67 21.950 4.502 0.133 1.00 0.00 N ATOM 0 H ARG A 67 13.994 2.976 1.335 1.00 0.00 H new ATOM 0 HA ARG A 67 15.457 4.648 1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.544 3.861 -1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.201 5.439 -1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 67 17.069 3.139 0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.677 3.194 -1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 67 18.244 5.702 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 67 18.065 5.210 1.194 1.00 0.00 H new ATOM 0 HE ARG A 67 19.777 3.295 0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 67 19.721 6.824 0.121 1.00 0.00 H new ATOM 0 HH12 ARG A 67 21.481 6.966 0.083 1.00 0.00 H new ATOM 0 HH21 ARG A 67 22.036 3.486 0.156 1.00 0.00 H new ATOM 0 HH22 ARG A 67 22.787 5.085 0.103 1.00 0.00 H new ATOM 1018 N ILE A 68 13.203 6.161 1.124 1.00 0.00 N ATOM 1019 CA ILE A 68 12.398 7.374 1.059 1.00 0.00 C ATOM 1020 C ILE A 68 12.279 8.030 2.431 1.00 0.00 C ATOM 1021 O ILE A 68 11.849 7.400 3.398 1.00 0.00 O ATOM 1022 CB ILE A 68 10.986 7.084 0.517 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.447 5.780 1.108 1.00 0.00 C ATOM 1024 CG2 ILE A 68 11.005 7.015 -1.003 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.973 5.832 1.445 1.00 0.00 C ATOM 0 H ILE A 68 12.951 5.528 1.883 1.00 0.00 H new ATOM 0 HA ILE A 68 12.908 8.054 0.377 1.00 0.00 H new ATOM 0 HB ILE A 68 10.325 7.897 0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.621 4.970 0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.009 5.540 2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 68 10.000 6.809 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.351 7.967 -1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.678 6.219 -1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.660 4.873 1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.795 6.619 2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.400 6.041 0.541 1.00 0.00 H new ATOM 1037 N THR A 69 12.662 9.300 2.508 1.00 0.00 N ATOM 1038 CA THR A 69 12.598 10.043 3.761 1.00 0.00 C ATOM 1039 C THR A 69 11.154 10.290 4.180 1.00 0.00 C ATOM 1040 O THR A 69 10.790 10.087 5.338 1.00 0.00 O ATOM 1041 CB THR A 69 13.328 11.395 3.650 1.00 0.00 C ATOM 1042 OG1 THR A 69 12.423 12.403 3.185 1.00 0.00 O ATOM 1043 CG2 THR A 69 14.513 11.294 2.702 1.00 0.00 C ATOM 0 H THR A 69 13.020 9.836 1.718 1.00 0.00 H new ATOM 0 HA THR A 69 13.093 9.433 4.517 1.00 0.00 H new ATOM 0 HB THR A 69 13.697 11.666 4.639 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.146 12.196 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.013 12.261 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.214 10.547 3.074 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.163 11.002 1.712 1.00 0.00 H new ATOM 1051 N SER A 70 10.334 10.730 3.231 1.00 0.00 N ATOM 1052 CA SER A 70 8.928 11.008 3.503 1.00 0.00 C ATOM 1053 C SER A 70 8.037 9.904 2.942 1.00 0.00 C ATOM 1054 O SER A 70 8.508 9.004 2.245 1.00 0.00 O ATOM 1055 CB SER A 70 8.528 12.357 2.902 1.00 0.00 C ATOM 1056 OG SER A 70 8.022 12.200 1.588 1.00 0.00 O ATOM 0 H SER A 70 10.619 10.902 2.267 1.00 0.00 H new ATOM 0 HA SER A 70 8.793 11.045 4.584 1.00 0.00 H new ATOM 0 HB2 SER A 70 7.774 12.830 3.531 1.00 0.00 H new ATOM 0 HB3 SER A 70 9.392 13.022 2.885 1.00 0.00 H new ATOM 0 HG SER A 70 8.072 13.056 1.114 1.00 0.00 H new ATOM 1062 N LEU A 71 6.747 9.980 3.250 1.00 0.00 N ATOM 1063 CA LEU A 71 5.788 8.988 2.778 1.00 0.00 C ATOM 1064 C LEU A 71 5.385 9.265 1.333 1.00 0.00 C ATOM 1065 O LEU A 71 5.268 8.346 0.522 1.00 0.00 O ATOM 1066 CB LEU A 71 4.548 8.982 3.673 1.00 0.00 C ATOM 1067 CG LEU A 71 4.803 8.824 5.172 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.591 9.276 5.971 1.00 0.00 C ATOM 1069 CD2 LEU A 71 5.154 7.381 5.504 1.00 0.00 C ATOM 0 H LEU A 71 6.341 10.719 3.825 1.00 0.00 H new ATOM 0 HA LEU A 71 6.264 8.009 2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.005 9.913 3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.894 8.172 3.349 1.00 0.00 H new ATOM 0 HG LEU A 71 5.648 9.455 5.445 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.792 9.156 7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 71 3.384 10.325 5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.727 8.672 5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 71 5.332 7.287 6.575 1.00 0.00 H new ATOM 0 HD22 LEU A 71 4.329 6.730 5.215 1.00 0.00 H new ATOM 0 HD23 LEU A 71 6.053 7.091 4.960 1.00 0.00 H new ATOM 1081 N THR A 72 5.176 10.539 1.017 1.00 0.00 N ATOM 1082 CA THR A 72 4.787 10.938 -0.330 1.00 0.00 C ATOM 1083 C THR A 72 5.923 10.711 -1.321 1.00 0.00 C ATOM 1084 O THR A 72 5.743 10.859 -2.529 1.00 0.00 O ATOM 1085 CB THR A 72 4.368 12.420 -0.378 1.00 0.00 C ATOM 1086 OG1 THR A 72 3.889 12.751 -1.686 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.537 13.325 -0.017 1.00 0.00 C ATOM 0 H THR A 72 5.270 11.312 1.676 1.00 0.00 H new ATOM 0 HA THR A 72 3.935 10.318 -0.609 1.00 0.00 H new ATOM 0 HB THR A 72 3.572 12.573 0.350 1.00 0.00 H new ATOM 0 HG1 THR A 72 4.273 12.132 -2.341 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.217 14.366 -0.058 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.881 13.090 0.990 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.351 13.168 -0.725 1.00 0.00 H new ATOM 1095 N GLN A 73 7.092 10.350 -0.801 1.00 0.00 N ATOM 1096 CA GLN A 73 8.257 10.102 -1.641 1.00 0.00 C ATOM 1097 C GLN A 73 8.050 8.863 -2.507 1.00 0.00 C ATOM 1098 O GLN A 73 8.053 8.945 -3.736 1.00 0.00 O ATOM 1099 CB GLN A 73 9.508 9.931 -0.777 1.00 0.00 C ATOM 1100 CG GLN A 73 10.253 11.232 -0.523 1.00 0.00 C ATOM 1101 CD GLN A 73 11.737 11.019 -0.293 1.00 0.00 C ATOM 1102 OE1 GLN A 73 12.279 11.413 0.740 1.00 0.00 O ATOM 1103 NE2 GLN A 73 12.401 10.392 -1.256 1.00 0.00 N ATOM 0 H GLN A 73 7.257 10.223 0.198 1.00 0.00 H new ATOM 0 HA GLN A 73 8.391 10.963 -2.296 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.222 9.493 0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.181 9.225 -1.263 1.00 0.00 H new ATOM 0 HG2 GLN A 73 10.113 11.899 -1.374 1.00 0.00 H new ATOM 0 HG3 GLN A 73 9.822 11.729 0.346 1.00 0.00 H new ATOM 0 HE21 GLN A 73 11.911 10.083 -2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 73 13.401 10.219 -1.157 1.00 0.00 H new ATOM 1112 N LEU A 74 7.872 7.718 -1.859 1.00 0.00 N ATOM 1113 CA LEU A 74 7.664 6.461 -2.570 1.00 0.00 C ATOM 1114 C LEU A 74 6.586 6.612 -3.638 1.00 0.00 C ATOM 1115 O LEU A 74 6.020 7.691 -3.818 1.00 0.00 O ATOM 1116 CB LEU A 74 7.274 5.355 -1.588 1.00 0.00 C ATOM 1117 CG LEU A 74 6.245 5.736 -0.523 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.869 5.908 -1.147 1.00 0.00 C ATOM 1119 CD2 LEU A 74 6.205 4.687 0.579 1.00 0.00 C ATOM 0 H LEU A 74 7.867 7.633 -0.843 1.00 0.00 H new ATOM 0 HA LEU A 74 8.599 6.190 -3.060 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.883 4.512 -2.158 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.177 5.008 -1.085 1.00 0.00 H new ATOM 0 HG LEU A 74 6.543 6.687 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.150 6.179 -0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.907 6.696 -1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.563 4.973 -1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.467 4.974 1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.932 3.722 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.187 4.613 1.046 1.00 0.00 H new ATOM 1131 N THR A 75 6.304 5.522 -4.346 1.00 0.00 N ATOM 1132 CA THR A 75 5.293 5.532 -5.395 1.00 0.00 C ATOM 1133 C THR A 75 3.888 5.480 -4.806 1.00 0.00 C ATOM 1134 O THR A 75 3.617 4.701 -3.892 1.00 0.00 O ATOM 1135 CB THR A 75 5.476 4.348 -6.363 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.742 4.448 -7.026 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.359 4.315 -7.395 1.00 0.00 C ATOM 0 H THR A 75 6.762 4.621 -4.211 1.00 0.00 H new ATOM 0 HA THR A 75 5.418 6.464 -5.945 1.00 0.00 H new ATOM 0 HB THR A 75 5.441 3.425 -5.784 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.851 3.691 -7.638 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.510 3.470 -8.067 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.399 4.209 -6.889 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.366 5.242 -7.969 1.00 0.00 H new ATOM 1145 N ASP A 76 2.999 6.312 -5.336 1.00 0.00 N ATOM 1146 CA ASP A 76 1.620 6.359 -4.863 1.00 0.00 C ATOM 1147 C ASP A 76 0.786 5.256 -5.508 1.00 0.00 C ATOM 1148 O ASP A 76 1.060 4.834 -6.630 1.00 0.00 O ATOM 1149 CB ASP A 76 1.001 7.725 -5.165 1.00 0.00 C ATOM 1150 CG ASP A 76 1.824 8.869 -4.607 1.00 0.00 C ATOM 1151 OD1 ASP A 76 2.323 8.742 -3.469 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.969 9.892 -5.308 1.00 0.00 O ATOM 0 H ASP A 76 3.208 6.963 -6.093 1.00 0.00 H new ATOM 0 HA ASP A 76 1.627 6.202 -3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.901 7.845 -6.244 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -0.004 7.766 -4.746 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.231 4.793 -4.788 1.00 0.00 N ATOM 1158 CA ASN A 77 -1.103 3.737 -5.290 1.00 0.00 C ATOM 1159 C ASN A 77 -2.562 4.183 -5.273 1.00 0.00 C ATOM 1160 O ASN A 77 -3.376 3.655 -4.514 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.937 2.468 -4.451 1.00 0.00 C ATOM 1162 CG ASN A 77 -1.914 1.379 -4.850 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -3.016 1.290 -4.308 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.513 0.544 -5.801 1.00 0.00 N ATOM 0 H ASN A 77 -0.471 5.132 -3.856 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.818 3.524 -6.320 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.082 2.095 -4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.078 2.711 -3.398 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -2.127 -0.209 -6.110 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -0.591 0.656 -6.222 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.886 5.158 -6.115 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.248 5.675 -6.199 1.00 0.00 C ATOM 1173 C LEU A 78 -5.117 4.781 -7.076 1.00 0.00 C ATOM 1174 O LEU A 78 -6.207 5.173 -7.495 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.239 7.101 -6.754 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.417 7.321 -8.024 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.977 7.665 -7.675 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.471 6.089 -8.916 1.00 0.00 C ATOM 0 H LEU A 78 -2.225 5.606 -6.749 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.669 5.685 -5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.268 7.398 -6.955 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.860 7.769 -5.980 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.848 8.160 -8.571 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.407 7.818 -8.591 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.955 8.576 -7.078 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.535 6.847 -7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.880 6.265 -9.815 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.067 5.232 -8.378 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.505 5.887 -9.195 1.00 0.00 H new ATOM 1190 N THR A 79 -4.630 3.575 -7.350 1.00 0.00 N ATOM 1191 CA THR A 79 -5.362 2.623 -8.176 1.00 0.00 C ATOM 1192 C THR A 79 -6.458 1.930 -7.375 1.00 0.00 C ATOM 1193 O THR A 79 -7.500 1.563 -7.918 1.00 0.00 O ATOM 1194 CB THR A 79 -4.424 1.557 -8.772 1.00 0.00 C ATOM 1195 OG1 THR A 79 -5.136 0.752 -9.718 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.847 0.672 -7.677 1.00 0.00 C ATOM 0 H THR A 79 -3.730 3.234 -7.011 1.00 0.00 H new ATOM 0 HA THR A 79 -5.814 3.192 -8.989 1.00 0.00 H new ATOM 0 HB THR A 79 -3.603 2.067 -9.276 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.532 0.078 -10.094 1.00 0.00 H new ATOM 0 HG21 THR A 79 -3.188 -0.073 -8.121 1.00 0.00 H new ATOM 0 HG22 THR A 79 -3.281 1.284 -6.975 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.658 0.170 -7.149 1.00 0.00 H new ATOM 1204 N VAL A 80 -6.217 1.753 -6.080 1.00 0.00 N ATOM 1205 CA VAL A 80 -7.185 1.104 -5.203 1.00 0.00 C ATOM 1206 C VAL A 80 -8.306 2.062 -4.818 1.00 0.00 C ATOM 1207 O VAL A 80 -9.423 1.640 -4.519 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.514 0.574 -3.922 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.578 -0.580 -4.247 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.768 1.692 -3.210 1.00 0.00 C ATOM 0 H VAL A 80 -5.359 2.050 -5.615 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.603 0.265 -5.759 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.290 0.203 -3.253 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -5.113 -0.941 -3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -6.144 -1.388 -4.710 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.805 -0.239 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.300 1.300 -2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -5.001 2.096 -3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.468 2.483 -2.941 1.00 0.00 H new ATOM 1220 N LEU A 81 -8.001 3.355 -4.828 1.00 0.00 N ATOM 1221 CA LEU A 81 -8.983 4.376 -4.479 1.00 0.00 C ATOM 1222 C LEU A 81 -9.921 4.651 -5.651 1.00 0.00 C ATOM 1223 O LEU A 81 -11.116 4.879 -5.463 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.279 5.668 -4.061 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.619 5.656 -2.682 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.721 6.871 -2.509 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.673 5.609 -1.586 1.00 0.00 C ATOM 0 H LEU A 81 -7.081 3.721 -5.074 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.575 4.005 -3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.517 5.900 -4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.006 6.479 -4.087 1.00 0.00 H new ATOM 0 HG LEU A 81 -7.003 4.760 -2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -6.260 6.845 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -5.943 6.860 -3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.315 7.780 -2.608 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -8.185 5.601 -0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.316 6.485 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -9.274 4.707 -1.698 1.00 0.00 H new