USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 34 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.0082) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.525 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 157:sc= -0.0659 (180deg=-0.368) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0269 F(o=-0.79,f=-0.027) USER MOD Single : A 31 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.13) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 6.719 -4.038 -7.095 1.00 0.00 N ATOM 224 CA LYS A 17 5.464 -4.754 -7.288 1.00 0.00 C ATOM 225 C LYS A 17 5.223 -5.751 -6.160 1.00 0.00 C ATOM 226 O LYS A 17 4.104 -5.883 -5.665 1.00 0.00 O ATOM 227 CB LYS A 17 5.478 -5.486 -8.629 1.00 0.00 C ATOM 228 CG LYS A 17 4.967 -4.645 -9.789 1.00 0.00 C ATOM 229 CD LYS A 17 5.941 -4.655 -10.957 1.00 0.00 C ATOM 230 CE LYS A 17 5.566 -5.709 -11.987 1.00 0.00 C ATOM 231 NZ LYS A 17 4.553 -5.205 -12.955 1.00 0.00 N ATOM 0 HA LYS A 17 4.654 -4.024 -7.282 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.496 -5.809 -8.846 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.869 -6.386 -8.548 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.000 -5.026 -10.117 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.809 -3.620 -9.454 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.955 -3.673 -11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.949 -4.846 -10.590 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.459 -6.023 -12.527 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.175 -6.590 -11.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.325 -5.954 -13.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.691 -4.929 -12.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.935 -4.379 -13.459 1.00 0.00 H new ATOM 245 N VAL A 18 6.281 -6.450 -5.759 1.00 0.00 N ATOM 246 CA VAL A 18 6.180 -7.436 -4.690 1.00 0.00 C ATOM 247 C VAL A 18 6.254 -6.768 -3.325 1.00 0.00 C ATOM 248 O VAL A 18 5.625 -7.217 -2.366 1.00 0.00 O ATOM 249 CB VAL A 18 7.294 -8.493 -4.795 1.00 0.00 C ATOM 250 CG1 VAL A 18 7.060 -9.618 -3.799 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.380 -9.035 -6.213 1.00 0.00 C ATOM 0 H VAL A 18 7.215 -6.352 -6.157 1.00 0.00 H new ATOM 0 HA VAL A 18 5.214 -7.928 -4.800 1.00 0.00 H new ATOM 0 HB VAL A 18 8.245 -8.019 -4.552 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.858 -10.355 -3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.053 -9.213 -2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.101 -10.094 -4.006 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.173 -9.781 -6.270 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.430 -9.494 -6.485 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.600 -8.219 -6.902 1.00 0.00 H new ATOM 261 N ALA A 19 7.021 -5.686 -3.245 1.00 0.00 N ATOM 262 CA ALA A 19 7.173 -4.949 -1.996 1.00 0.00 C ATOM 263 C ALA A 19 5.925 -4.128 -1.698 1.00 0.00 C ATOM 264 O ALA A 19 5.568 -3.912 -0.537 1.00 0.00 O ATOM 265 CB ALA A 19 8.398 -4.048 -2.059 1.00 0.00 C ATOM 0 H ALA A 19 7.547 -5.300 -4.029 1.00 0.00 H new ATOM 0 HA ALA A 19 7.309 -5.668 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.498 -3.504 -1.120 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.288 -4.655 -2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.286 -3.338 -2.879 1.00 0.00 H new ATOM 271 N GLN A 20 5.246 -3.694 -2.754 1.00 0.00 N ATOM 272 CA GLN A 20 4.029 -2.921 -2.610 1.00 0.00 C ATOM 273 C GLN A 20 2.836 -3.854 -2.633 1.00 0.00 C ATOM 274 O GLN A 20 1.768 -3.529 -2.118 1.00 0.00 O ATOM 275 CB GLN A 20 3.914 -1.885 -3.731 1.00 0.00 C ATOM 276 CG GLN A 20 2.947 -0.755 -3.417 1.00 0.00 C ATOM 277 CD GLN A 20 2.043 -0.419 -4.587 1.00 0.00 C ATOM 278 OE1 GLN A 20 2.432 0.313 -5.497 1.00 0.00 O ATOM 279 NE2 GLN A 20 0.828 -0.956 -4.569 1.00 0.00 N ATOM 0 H GLN A 20 5.523 -3.868 -3.720 1.00 0.00 H new ATOM 0 HA GLN A 20 4.055 -2.390 -1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.900 -1.464 -3.928 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.592 -2.385 -4.645 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.336 -1.033 -2.558 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.512 0.133 -3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.548 -1.557 -3.794 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.176 -0.767 -5.330 1.00 0.00 H new ATOM 288 N GLY A 21 3.035 -5.029 -3.227 1.00 0.00 N ATOM 289 CA GLY A 21 1.973 -5.998 -3.292 1.00 0.00 C ATOM 290 C GLY A 21 1.692 -6.606 -1.938 1.00 0.00 C ATOM 291 O GLY A 21 0.548 -6.913 -1.599 1.00 0.00 O ATOM 0 H GLY A 21 3.912 -5.319 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.069 -5.523 -3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.241 -6.785 -3.997 1.00 0.00 H new ATOM 295 N LEU A 22 2.751 -6.760 -1.161 1.00 0.00 N ATOM 296 CA LEU A 22 2.650 -7.315 0.180 1.00 0.00 C ATOM 297 C LEU A 22 2.302 -6.219 1.179 1.00 0.00 C ATOM 298 O LEU A 22 1.474 -6.418 2.068 1.00 0.00 O ATOM 299 CB LEU A 22 3.964 -7.994 0.580 1.00 0.00 C ATOM 300 CG LEU A 22 5.148 -7.047 0.790 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.113 -6.446 2.188 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.460 -7.779 0.553 1.00 0.00 C ATOM 0 H LEU A 22 3.699 -6.506 -1.439 1.00 0.00 H new ATOM 0 HA LEU A 22 1.856 -8.062 0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.800 -8.554 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.230 -8.718 -0.191 1.00 0.00 H new ATOM 0 HG LEU A 22 5.072 -6.234 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.963 -5.776 2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.187 -5.887 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.164 -7.244 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.293 -7.092 0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.543 -8.612 1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.486 -8.158 -0.469 1.00 0.00 H new ATOM 314 N CYS A 23 2.932 -5.058 1.021 1.00 0.00 N ATOM 315 CA CYS A 23 2.675 -3.931 1.907 1.00 0.00 C ATOM 316 C CYS A 23 1.223 -3.483 1.790 1.00 0.00 C ATOM 317 O CYS A 23 0.603 -3.086 2.778 1.00 0.00 O ATOM 318 CB CYS A 23 3.612 -2.767 1.576 1.00 0.00 C ATOM 319 SG CYS A 23 5.119 -2.712 2.598 1.00 0.00 S ATOM 0 H CYS A 23 3.620 -4.875 0.291 1.00 0.00 H new ATOM 0 HA CYS A 23 2.862 -4.250 2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.900 -2.833 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.068 -1.830 1.699 1.00 0.00 H new ATOM 324 N ILE A 24 0.684 -3.554 0.575 1.00 0.00 N ATOM 325 CA ILE A 24 -0.696 -3.158 0.328 1.00 0.00 C ATOM 326 C ILE A 24 -1.672 -4.212 0.841 1.00 0.00 C ATOM 327 O ILE A 24 -2.678 -3.884 1.466 1.00 0.00 O ATOM 328 CB ILE A 24 -0.957 -2.914 -1.173 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.336 -2.287 -1.378 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.840 -4.214 -1.959 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.465 -0.902 -0.782 1.00 0.00 C ATOM 0 H ILE A 24 1.183 -3.882 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.856 -2.225 0.869 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.202 -2.222 -1.545 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.547 -2.235 -2.446 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.091 -2.936 -0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.028 -4.019 -3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.163 -4.623 -1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.572 -4.931 -1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.469 -0.519 -0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.285 -0.950 0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.734 -0.238 -1.243 1.00 0.00 H new ATOM 343 N SER A 25 -1.371 -5.479 0.570 1.00 0.00 N ATOM 344 CA SER A 25 -2.227 -6.575 1.010 1.00 0.00 C ATOM 345 C SER A 25 -2.359 -6.583 2.529 1.00 0.00 C ATOM 346 O SER A 25 -3.466 -6.517 3.069 1.00 0.00 O ATOM 347 CB SER A 25 -1.666 -7.914 0.526 1.00 0.00 C ATOM 348 OG SER A 25 -0.376 -8.151 1.064 1.00 0.00 O ATOM 0 H SER A 25 -0.544 -5.771 0.050 1.00 0.00 H new ATOM 0 HA SER A 25 -3.217 -6.428 0.578 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.339 -8.720 0.818 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.616 -7.919 -0.563 1.00 0.00 H new ATOM 0 HG SER A 25 -0.040 -9.013 0.741 1.00 0.00 H new ATOM 354 N SER A 26 -1.223 -6.660 3.216 1.00 0.00 N ATOM 355 CA SER A 26 -1.209 -6.673 4.675 1.00 0.00 C ATOM 356 C SER A 26 -1.927 -5.450 5.236 1.00 0.00 C ATOM 357 O SER A 26 -2.688 -5.550 6.198 1.00 0.00 O ATOM 358 CB SER A 26 0.228 -6.718 5.193 1.00 0.00 C ATOM 359 OG SER A 26 0.262 -6.961 6.588 1.00 0.00 O ATOM 0 H SER A 26 -0.300 -6.714 2.785 1.00 0.00 H new ATOM 0 HA SER A 26 -1.735 -7.567 5.010 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.781 -7.499 4.672 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.726 -5.774 4.973 1.00 0.00 H new ATOM 0 HG SER A 26 1.193 -6.986 6.893 1.00 0.00 H new ATOM 365 N CYS A 27 -1.680 -4.294 4.626 1.00 0.00 N ATOM 366 CA CYS A 27 -2.304 -3.051 5.063 1.00 0.00 C ATOM 367 C CYS A 27 -3.798 -3.043 4.741 1.00 0.00 C ATOM 368 O CYS A 27 -4.571 -2.310 5.356 1.00 0.00 O ATOM 369 CB CYS A 27 -1.620 -1.854 4.402 1.00 0.00 C ATOM 370 SG CYS A 27 -0.156 -1.246 5.299 1.00 0.00 S ATOM 0 H CYS A 27 -1.052 -4.193 3.828 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.187 -2.977 6.144 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.324 -2.131 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.341 -1.041 4.312 1.00 0.00 H new ATOM 375 N LYS A 28 -4.196 -3.864 3.774 1.00 0.00 N ATOM 376 CA LYS A 28 -5.595 -3.951 3.373 1.00 0.00 C ATOM 377 C LYS A 28 -6.394 -4.784 4.371 1.00 0.00 C ATOM 378 O LYS A 28 -7.601 -4.600 4.523 1.00 0.00 O ATOM 379 CB LYS A 28 -5.707 -4.562 1.974 1.00 0.00 C ATOM 380 CG LYS A 28 -7.137 -4.675 1.471 1.00 0.00 C ATOM 381 CD LYS A 28 -7.280 -5.787 0.446 1.00 0.00 C ATOM 382 CE LYS A 28 -7.672 -7.102 1.101 1.00 0.00 C ATOM 383 NZ LYS A 28 -9.057 -7.058 1.648 1.00 0.00 N ATOM 0 H LYS A 28 -3.569 -4.478 3.254 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.008 -2.943 3.356 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.132 -3.955 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.254 -5.554 1.983 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.805 -4.865 2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.444 -3.728 1.027 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.032 -5.508 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.339 -5.913 -0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.595 -7.908 0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.971 -7.331 1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.430 -8.026 1.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.045 -6.614 2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.664 -6.503 1.011 1.00 0.00 H new ATOM 397 N PHE A 29 -5.710 -5.702 5.047 1.00 0.00 N ATOM 398 CA PHE A 29 -6.355 -6.567 6.031 1.00 0.00 C ATOM 399 C PHE A 29 -7.070 -5.748 7.102 1.00 0.00 C ATOM 400 O PHE A 29 -8.109 -6.158 7.619 1.00 0.00 O ATOM 401 CB PHE A 29 -5.323 -7.491 6.680 1.00 0.00 C ATOM 402 CG PHE A 29 -5.703 -8.944 6.633 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.535 -9.487 7.598 1.00 0.00 C ATOM 404 CD2 PHE A 29 -5.228 -9.765 5.623 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.886 -10.823 7.558 1.00 0.00 C ATOM 406 CE2 PHE A 29 -5.575 -11.102 5.578 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.406 -11.632 6.546 1.00 0.00 C ATOM 0 H PHE A 29 -4.710 -5.867 4.932 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.099 -7.170 5.511 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.364 -7.359 6.180 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.184 -7.194 7.719 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.914 -8.859 8.391 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.579 -9.356 4.863 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.535 -11.234 8.317 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.197 -11.732 4.787 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.680 -12.676 6.512 1.00 0.00 H new ATOM 417 N GLN A 30 -6.506 -4.590 7.436 1.00 0.00 N ATOM 418 CA GLN A 30 -7.093 -3.720 8.449 1.00 0.00 C ATOM 419 C GLN A 30 -8.130 -2.779 7.837 1.00 0.00 C ATOM 420 O GLN A 30 -8.981 -2.241 8.545 1.00 0.00 O ATOM 421 CB GLN A 30 -6.003 -2.914 9.159 1.00 0.00 C ATOM 422 CG GLN A 30 -5.319 -1.887 8.271 1.00 0.00 C ATOM 423 CD GLN A 30 -4.443 -0.929 9.054 1.00 0.00 C ATOM 424 OE1 GLN A 30 -5.032 0.170 9.513 1.00 0.00 O flip ATOM 425 NE2 GLN A 30 -3.252 -1.173 9.246 1.00 0.00 N flip ATOM 0 H GLN A 30 -5.645 -4.234 7.021 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.598 -4.352 9.179 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.442 -2.404 10.016 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.252 -3.601 9.548 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.712 -2.403 7.527 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.076 -1.320 7.728 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.841 -2.030 8.875 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.676 -0.519 9.776 1.00 0.00 H new ATOM 434 N ASN A 31 -8.053 -2.582 6.519 1.00 0.00 N ATOM 435 CA ASN A 31 -8.983 -1.707 5.800 1.00 0.00 C ATOM 436 C ASN A 31 -8.655 -0.228 6.020 1.00 0.00 C ATOM 437 O ASN A 31 -8.701 0.569 5.083 1.00 0.00 O ATOM 438 CB ASN A 31 -10.435 -1.993 6.211 1.00 0.00 C ATOM 439 CG ASN A 31 -11.240 -2.622 5.090 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.973 -3.587 5.304 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.106 -2.078 3.886 1.00 0.00 N ATOM 0 H ASN A 31 -7.350 -3.020 5.924 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.869 -1.922 4.738 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.441 -2.657 7.076 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.912 -1.063 6.520 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.622 -2.460 3.093 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.487 -1.278 3.754 1.00 0.00 H new ATOM 448 N CYS A 32 -8.324 0.135 7.257 1.00 0.00 N ATOM 449 CA CYS A 32 -7.991 1.518 7.589 1.00 0.00 C ATOM 450 C CYS A 32 -6.501 1.791 7.384 1.00 0.00 C ATOM 451 O CYS A 32 -5.888 2.534 8.150 1.00 0.00 O ATOM 452 CB CYS A 32 -8.372 1.812 9.043 1.00 0.00 C ATOM 453 SG CYS A 32 -10.057 2.467 9.262 1.00 0.00 S ATOM 0 H CYS A 32 -8.279 -0.510 8.046 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.555 2.171 6.923 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.273 0.895 9.624 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.661 2.528 9.454 1.00 0.00 H new ATOM 458 N GLY A 33 -5.920 1.184 6.352 1.00 0.00 N ATOM 459 CA GLY A 33 -4.509 1.380 6.083 1.00 0.00 C ATOM 460 C GLY A 33 -4.118 1.017 4.662 1.00 0.00 C ATOM 461 O GLY A 33 -4.315 -0.116 4.226 1.00 0.00 O ATOM 0 H GLY A 33 -6.400 0.563 5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.251 2.422 6.269 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.925 0.778 6.779 1.00 0.00 H new ATOM 465 N THR A 34 -3.545 1.978 3.946 1.00 0.00 N ATOM 466 CA THR A 34 -3.102 1.755 2.576 1.00 0.00 C ATOM 467 C THR A 34 -1.587 1.589 2.536 1.00 0.00 C ATOM 468 O THR A 34 -0.851 2.406 3.095 1.00 0.00 O ATOM 469 CB THR A 34 -3.524 2.916 1.671 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.397 2.559 0.307 1.00 0.00 O ATOM 471 CG2 THR A 34 -2.719 4.181 1.890 1.00 0.00 C ATOM 0 H THR A 34 -3.376 2.922 4.294 1.00 0.00 H new ATOM 0 HA THR A 34 -3.573 0.843 2.209 1.00 0.00 H new ATOM 0 HB THR A 34 -4.562 3.119 1.935 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.673 3.313 -0.255 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.074 4.960 1.215 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.837 4.514 2.921 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.666 3.981 1.692 1.00 0.00 H new ATOM 479 N GLY A 35 -1.129 0.533 1.877 1.00 0.00 N ATOM 480 CA GLY A 35 0.295 0.278 1.776 1.00 0.00 C ATOM 481 C GLY A 35 0.902 0.874 0.522 1.00 0.00 C ATOM 482 O GLY A 35 0.617 0.425 -0.588 1.00 0.00 O ATOM 0 H GLY A 35 -1.720 -0.154 1.409 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.798 0.690 2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.470 -0.798 1.785 1.00 0.00 H new ATOM 486 N HIS A 36 1.741 1.889 0.698 1.00 0.00 N ATOM 487 CA HIS A 36 2.391 2.548 -0.428 1.00 0.00 C ATOM 488 C HIS A 36 3.886 2.708 -0.177 1.00 0.00 C ATOM 489 O HIS A 36 4.341 2.667 0.966 1.00 0.00 O ATOM 490 CB HIS A 36 1.754 3.916 -0.682 1.00 0.00 C ATOM 491 CG HIS A 36 0.747 3.909 -1.791 1.00 0.00 C ATOM 492 ND1 HIS A 36 1.092 3.773 -3.119 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.602 4.023 -1.764 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.001 3.803 -3.861 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.042 3.953 -3.063 1.00 0.00 N ATOM 0 H HIS A 36 1.987 2.273 1.610 1.00 0.00 H new ATOM 0 HA HIS A 36 2.255 1.922 -1.310 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.272 4.259 0.233 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.538 4.635 -0.918 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -1.217 4.146 -0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -0.037 3.719 -4.937 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.015 4.008 -3.363 1.00 0.00 H new ATOM 504 N CYS A 37 4.645 2.890 -1.251 1.00 0.00 N ATOM 505 CA CYS A 37 6.090 3.056 -1.147 1.00 0.00 C ATOM 506 C CYS A 37 6.468 4.534 -1.120 1.00 0.00 C ATOM 507 O CYS A 37 6.640 5.160 -2.166 1.00 0.00 O ATOM 508 CB CYS A 37 6.790 2.359 -2.313 1.00 0.00 C ATOM 509 SG CYS A 37 8.576 2.099 -2.060 1.00 0.00 S ATOM 0 H CYS A 37 4.284 2.926 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 37 6.416 2.600 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.314 1.394 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.644 2.951 -3.217 1.00 0.00 H new ATOM 0 HG CYS A 37 9.079 1.501 -3.099 1.00 0.00 H new ATOM 514 N GLU A 38 6.596 5.085 0.082 1.00 0.00 N ATOM 515 CA GLU A 38 6.955 6.488 0.247 1.00 0.00 C ATOM 516 C GLU A 38 8.462 6.643 0.424 1.00 0.00 C ATOM 517 O GLU A 38 9.213 5.677 0.304 1.00 0.00 O ATOM 518 CB GLU A 38 6.221 7.086 1.450 1.00 0.00 C ATOM 519 CG GLU A 38 4.973 7.867 1.073 1.00 0.00 C ATOM 520 CD GLU A 38 5.180 9.368 1.142 1.00 0.00 C ATOM 521 OE1 GLU A 38 5.986 9.817 1.984 1.00 0.00 O ATOM 522 OE2 GLU A 38 4.537 10.093 0.355 1.00 0.00 O ATOM 0 H GLU A 38 6.456 4.580 0.957 1.00 0.00 H new ATOM 0 HA GLU A 38 6.656 7.025 -0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.945 6.283 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.902 7.744 1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.668 7.592 0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.158 7.586 1.740 1.00 0.00 H new ATOM 529 N LYS A 39 8.897 7.867 0.709 1.00 0.00 N ATOM 530 CA LYS A 39 10.315 8.147 0.903 1.00 0.00 C ATOM 531 C LYS A 39 10.511 9.383 1.774 1.00 0.00 C ATOM 532 O LYS A 39 9.877 10.415 1.554 1.00 0.00 O ATOM 533 CB LYS A 39 11.004 8.345 -0.449 1.00 0.00 C ATOM 534 CG LYS A 39 10.341 9.402 -1.318 1.00 0.00 C ATOM 535 CD LYS A 39 10.972 9.461 -2.701 1.00 0.00 C ATOM 536 CE LYS A 39 10.368 8.426 -3.638 1.00 0.00 C ATOM 537 NZ LYS A 39 11.344 7.358 -3.988 1.00 0.00 N ATOM 0 H LYS A 39 8.288 8.679 0.810 1.00 0.00 H new ATOM 0 HA LYS A 39 10.764 7.294 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.044 8.624 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.012 7.397 -0.986 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.277 9.183 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.425 10.376 -0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.835 10.457 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.046 9.295 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.492 7.978 -3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.025 8.917 -4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.894 6.673 -4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.168 7.782 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.652 6.872 -3.122 1.00 0.00 H new ATOM 551 N ARG A 40 11.392 9.273 2.765 1.00 0.00 N ATOM 552 CA ARG A 40 11.666 10.386 3.666 1.00 0.00 C ATOM 553 C ARG A 40 13.049 10.978 3.400 1.00 0.00 C ATOM 554 O ARG A 40 13.184 11.946 2.652 1.00 0.00 O ATOM 555 CB ARG A 40 11.553 9.934 5.125 1.00 0.00 C ATOM 556 CG ARG A 40 10.119 9.739 5.592 1.00 0.00 C ATOM 557 CD ARG A 40 9.933 10.198 7.030 1.00 0.00 C ATOM 558 NE ARG A 40 8.566 9.989 7.499 1.00 0.00 N ATOM 559 CZ ARG A 40 8.042 10.604 8.556 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.765 11.469 9.256 1.00 0.00 N ATOM 561 NH2 ARG A 40 6.789 10.356 8.913 1.00 0.00 N ATOM 0 H ARG A 40 11.926 8.427 2.963 1.00 0.00 H new ATOM 0 HA ARG A 40 10.923 11.161 3.481 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.098 8.998 5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.037 10.672 5.764 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.445 10.296 4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.848 8.687 5.507 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.624 9.656 7.676 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.185 11.255 7.108 1.00 0.00 H new ATOM 0 HE ARG A 40 7.978 9.332 6.986 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.728 11.666 8.985 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.357 11.937 10.065 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.228 9.694 8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.387 10.827 9.723 1.00 0.00 H new ATOM 575 N GLY A 41 14.076 10.390 4.009 1.00 0.00 N ATOM 576 CA GLY A 41 15.428 10.878 3.815 1.00 0.00 C ATOM 577 C GLY A 41 16.121 10.202 2.649 1.00 0.00 C ATOM 578 O GLY A 41 17.285 9.816 2.748 1.00 0.00 O ATOM 0 H GLY A 41 13.995 9.586 4.632 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.403 11.954 3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.006 10.712 4.724 1.00 0.00 H new ATOM 582 N GLY A 42 15.400 10.053 1.542 1.00 0.00 N ATOM 583 CA GLY A 42 15.966 9.413 0.371 1.00 0.00 C ATOM 584 C GLY A 42 16.014 7.906 0.516 1.00 0.00 C ATOM 585 O GLY A 42 16.888 7.247 -0.047 1.00 0.00 O ATOM 0 H GLY A 42 14.434 10.364 1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.375 9.674 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.973 9.793 0.201 1.00 0.00 H new ATOM 589 N ARG A 43 15.072 7.360 1.281 1.00 0.00 N ATOM 590 CA ARG A 43 15.012 5.920 1.505 1.00 0.00 C ATOM 591 C ARG A 43 13.591 5.396 1.316 1.00 0.00 C ATOM 592 O ARG A 43 12.619 6.106 1.576 1.00 0.00 O ATOM 593 CB ARG A 43 15.513 5.586 2.912 1.00 0.00 C ATOM 594 CG ARG A 43 16.742 4.692 2.924 1.00 0.00 C ATOM 595 CD ARG A 43 16.668 3.658 4.037 1.00 0.00 C ATOM 596 NE ARG A 43 16.553 4.279 5.355 1.00 0.00 N ATOM 597 CZ ARG A 43 16.187 3.623 6.453 1.00 0.00 C ATOM 598 NH1 ARG A 43 15.903 2.328 6.397 1.00 0.00 N ATOM 599 NH2 ARG A 43 16.107 4.264 7.611 1.00 0.00 N ATOM 0 H ARG A 43 14.342 7.892 1.755 1.00 0.00 H new ATOM 0 HA ARG A 43 15.655 5.433 0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.744 6.513 3.436 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.713 5.097 3.467 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.835 4.187 1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 43 17.636 5.302 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.812 3.005 3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 43 17.559 3.030 4.008 1.00 0.00 H new ATOM 0 HE ARG A 43 16.766 5.273 5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.965 1.830 5.509 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.623 1.830 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 43 16.326 5.259 7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 43 15.826 3.762 8.453 1.00 0.00 H new ATOM 613 N PRO A 44 13.450 4.140 0.858 1.00 0.00 N ATOM 614 CA PRO A 44 12.139 3.523 0.635 1.00 0.00 C ATOM 615 C PRO A 44 11.428 3.181 1.940 1.00 0.00 C ATOM 616 O PRO A 44 12.028 2.618 2.856 1.00 0.00 O ATOM 617 CB PRO A 44 12.476 2.249 -0.141 1.00 0.00 C ATOM 618 CG PRO A 44 13.865 1.911 0.276 1.00 0.00 C ATOM 619 CD PRO A 44 14.557 3.223 0.522 1.00 0.00 C ATOM 0 HA PRO A 44 11.458 4.192 0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.783 1.443 0.100 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.414 2.412 -1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.863 1.297 1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 44 14.376 1.340 -0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 44 15.278 3.150 1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 44 15.104 3.560 -0.359 1.00 0.00 H new ATOM 627 N THR A 45 10.147 3.525 2.017 1.00 0.00 N ATOM 628 CA THR A 45 9.353 3.252 3.209 1.00 0.00 C ATOM 629 C THR A 45 7.962 2.752 2.833 1.00 0.00 C ATOM 630 O THR A 45 7.479 3.006 1.729 1.00 0.00 O ATOM 631 CB THR A 45 9.238 4.511 4.071 1.00 0.00 C ATOM 632 OG1 THR A 45 10.507 5.118 4.242 1.00 0.00 O ATOM 633 CG2 THR A 45 8.667 4.245 5.447 1.00 0.00 C ATOM 0 H THR A 45 9.637 3.993 1.268 1.00 0.00 H new ATOM 0 HA THR A 45 9.858 2.473 3.781 1.00 0.00 H new ATOM 0 HB THR A 45 8.554 5.168 3.533 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.413 5.922 4.794 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.613 5.180 6.005 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.667 3.821 5.350 1.00 0.00 H new ATOM 0 HG23 THR A 45 9.309 3.542 5.978 1.00 0.00 H new ATOM 641 N CYS A 46 7.324 2.042 3.756 1.00 0.00 N ATOM 642 CA CYS A 46 5.988 1.507 3.519 1.00 0.00 C ATOM 643 C CYS A 46 4.974 2.138 4.469 1.00 0.00 C ATOM 644 O CYS A 46 4.847 1.724 5.621 1.00 0.00 O ATOM 645 CB CYS A 46 5.987 -0.014 3.685 1.00 0.00 C ATOM 646 SG CYS A 46 5.970 -0.933 2.112 1.00 0.00 S ATOM 0 H CYS A 46 7.709 1.823 4.675 1.00 0.00 H new ATOM 0 HA CYS A 46 5.701 1.752 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.868 -0.307 4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.116 -0.304 4.273 1.00 0.00 H new ATOM 651 N VAL A 47 4.254 3.140 3.976 1.00 0.00 N ATOM 652 CA VAL A 47 3.251 3.827 4.780 1.00 0.00 C ATOM 653 C VAL A 47 1.957 3.025 4.841 1.00 0.00 C ATOM 654 O VAL A 47 1.581 2.361 3.874 1.00 0.00 O ATOM 655 CB VAL A 47 2.946 5.230 4.221 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.115 6.171 4.471 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.622 5.153 2.736 1.00 0.00 C ATOM 0 H VAL A 47 4.347 3.494 3.024 1.00 0.00 H new ATOM 0 HA VAL A 47 3.663 3.927 5.784 1.00 0.00 H new ATOM 0 HB VAL A 47 2.074 5.627 4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.881 7.157 4.069 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.296 6.250 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.007 5.782 3.980 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.409 6.153 2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.474 4.736 2.199 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.751 4.515 2.586 1.00 0.00 H new ATOM 667 N CYS A 48 1.280 3.086 5.983 1.00 0.00 N ATOM 668 CA CYS A 48 0.028 2.361 6.169 1.00 0.00 C ATOM 669 C CYS A 48 -1.050 3.271 6.746 1.00 0.00 C ATOM 670 O CYS A 48 -1.104 3.495 7.955 1.00 0.00 O ATOM 671 CB CYS A 48 0.246 1.164 7.095 1.00 0.00 C ATOM 672 SG CYS A 48 -0.942 -0.195 6.847 1.00 0.00 S ATOM 0 H CYS A 48 1.577 3.630 6.793 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.306 2.007 5.194 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.256 0.781 6.945 1.00 0.00 H new ATOM 0 HB3 CYS A 48 0.184 1.502 8.129 1.00 0.00 H new ATOM 677 N ASP A 49 -1.909 3.797 5.876 1.00 0.00 N ATOM 678 CA ASP A 49 -2.984 4.685 6.317 1.00 0.00 C ATOM 679 C ASP A 49 -4.103 4.769 5.283 1.00 0.00 C ATOM 680 O ASP A 49 -3.872 5.143 4.136 1.00 0.00 O ATOM 681 CB ASP A 49 -2.431 6.084 6.600 1.00 0.00 C ATOM 682 CG ASP A 49 -3.023 6.697 7.854 1.00 0.00 C ATOM 683 OD1 ASP A 49 -2.554 6.357 8.960 1.00 0.00 O ATOM 684 OD2 ASP A 49 -3.957 7.517 7.729 1.00 0.00 O ATOM 0 H ASP A 49 -1.884 3.627 4.871 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.403 4.268 7.233 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.347 6.029 6.702 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.638 6.733 5.749 1.00 0.00 H new ATOM 689 N ARG A 50 -5.317 4.413 5.698 1.00 0.00 N ATOM 690 CA ARG A 50 -6.473 4.448 4.806 1.00 0.00 C ATOM 691 C ARG A 50 -7.774 4.480 5.600 1.00 0.00 C ATOM 692 O ARG A 50 -8.807 3.999 5.137 1.00 0.00 O ATOM 693 CB ARG A 50 -6.473 3.237 3.871 1.00 0.00 C ATOM 694 CG ARG A 50 -7.579 3.276 2.826 1.00 0.00 C ATOM 695 CD ARG A 50 -7.256 2.399 1.626 1.00 0.00 C ATOM 696 NE ARG A 50 -7.481 0.983 1.905 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.646 0.059 0.961 1.00 0.00 C ATOM 698 NH1 ARG A 50 -7.610 0.397 -0.323 1.00 0.00 N ATOM 699 NH2 ARG A 50 -7.846 -1.206 1.301 1.00 0.00 N ATOM 0 H ARG A 50 -5.525 4.097 6.645 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.402 5.358 4.210 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.509 3.178 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.578 2.329 4.465 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.515 2.946 3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.730 4.303 2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.871 2.703 0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.216 2.550 1.336 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.514 0.685 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.455 1.369 -0.590 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.737 -0.316 -1.042 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.873 -1.471 2.286 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.973 -1.914 0.578 1.00 0.00 H new ATOM 713 N CYS A 51 -7.723 5.044 6.800 1.00 0.00 N ATOM 714 CA CYS A 51 -8.908 5.124 7.641 1.00 0.00 C ATOM 715 C CYS A 51 -9.699 6.394 7.350 1.00 0.00 C ATOM 716 O CYS A 51 -9.160 7.500 7.401 1.00 0.00 O ATOM 717 CB CYS A 51 -8.521 5.076 9.120 1.00 0.00 C ATOM 718 SG CYS A 51 -9.756 4.254 10.179 1.00 0.00 S ATOM 0 H CYS A 51 -6.881 5.449 7.209 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.539 4.265 7.413 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.568 4.557 9.220 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.368 6.094 9.479 1.00 0.00 H new