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 -122:sc= 0.0305 USER MOD Set 1.2: A 36 HIS : no HD1:sc= -0.0591 X(o=-0.029,f=-0.023) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.199) 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 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.25 K(o=-2.2,f=-1.3) USER MOD Single : A 31 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.00099) USER MOD Single : A 37 CYS SG : rot 47:sc= -0.264 USER MOD Single : A 39 LYS NZ :NH3+ 170:sc= -0.501 (180deg=-0.639) USER MOD Single : A 45 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 8.285 -3.877 -6.163 1.00 0.00 N ATOM 224 CA LYS A 17 6.977 -4.261 -6.683 1.00 0.00 C ATOM 225 C LYS A 17 6.278 -5.226 -5.732 1.00 0.00 C ATOM 226 O LYS A 17 5.106 -5.048 -5.400 1.00 0.00 O ATOM 227 CB LYS A 17 7.123 -4.904 -8.063 1.00 0.00 C ATOM 228 CG LYS A 17 7.526 -3.923 -9.153 1.00 0.00 C ATOM 229 CD LYS A 17 6.406 -2.943 -9.463 1.00 0.00 C ATOM 230 CE LYS A 17 6.271 -2.705 -10.959 1.00 0.00 C ATOM 231 NZ LYS A 17 7.561 -2.286 -11.573 1.00 0.00 N ATOM 0 HA LYS A 17 6.369 -3.361 -6.772 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.867 -5.698 -8.007 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.178 -5.372 -8.338 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.414 -3.375 -8.840 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.792 -4.471 -10.057 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.465 -3.327 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.600 -1.996 -8.959 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.919 -3.617 -11.441 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.518 -1.938 -11.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.379 -1.846 -12.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.035 -1.601 -10.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.172 -3.118 -11.700 1.00 0.00 H new ATOM 245 N VAL A 18 7.005 -6.249 -5.298 1.00 0.00 N ATOM 246 CA VAL A 18 6.457 -7.244 -4.383 1.00 0.00 C ATOM 247 C VAL A 18 6.325 -6.678 -2.975 1.00 0.00 C ATOM 248 O VAL A 18 5.411 -7.039 -2.233 1.00 0.00 O ATOM 249 CB VAL A 18 7.338 -8.508 -4.334 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.598 -9.647 -3.652 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.776 -8.909 -5.735 1.00 0.00 C ATOM 0 H VAL A 18 7.976 -6.412 -5.565 1.00 0.00 H new ATOM 0 HA VAL A 18 5.470 -7.512 -4.760 1.00 0.00 H new ATOM 0 HB VAL A 18 8.231 -8.284 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.235 -10.531 -3.626 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.341 -9.356 -2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.687 -9.872 -4.206 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.397 -9.803 -5.680 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.897 -9.115 -6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.348 -8.097 -6.184 1.00 0.00 H new ATOM 261 N ALA A 19 7.242 -5.787 -2.614 1.00 0.00 N ATOM 262 CA ALA A 19 7.229 -5.168 -1.295 1.00 0.00 C ATOM 263 C ALA A 19 6.007 -4.272 -1.121 1.00 0.00 C ATOM 264 O ALA A 19 5.543 -4.047 -0.001 1.00 0.00 O ATOM 265 CB ALA A 19 8.505 -4.370 -1.075 1.00 0.00 C ATOM 0 H ALA A 19 8.004 -5.478 -3.217 1.00 0.00 H new ATOM 0 HA ALA A 19 7.175 -5.961 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.482 -3.913 -0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.366 -5.034 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.582 -3.591 -1.833 1.00 0.00 H new ATOM 271 N GLN A 20 5.472 -3.779 -2.234 1.00 0.00 N ATOM 272 CA GLN A 20 4.297 -2.930 -2.200 1.00 0.00 C ATOM 273 C GLN A 20 3.058 -3.783 -2.368 1.00 0.00 C ATOM 274 O GLN A 20 1.969 -3.414 -1.926 1.00 0.00 O ATOM 275 CB GLN A 20 4.365 -1.868 -3.300 1.00 0.00 C ATOM 276 CG GLN A 20 4.319 -2.440 -4.708 1.00 0.00 C ATOM 277 CD GLN A 20 4.005 -1.390 -5.754 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.073 -1.541 -6.544 1.00 0.00 O ATOM 279 NE2 GLN A 20 4.784 -0.313 -5.764 1.00 0.00 N ATOM 0 H GLN A 20 5.838 -3.956 -3.170 1.00 0.00 H new ATOM 0 HA GLN A 20 4.256 -2.417 -1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.535 -1.173 -3.173 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.283 -1.293 -3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.278 -2.903 -4.940 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.567 -3.227 -4.752 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.546 -0.228 -5.091 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.620 0.429 -6.445 1.00 0.00 H new ATOM 288 N GLY A 21 3.236 -4.940 -2.998 1.00 0.00 N ATOM 289 CA GLY A 21 2.129 -5.836 -3.200 1.00 0.00 C ATOM 290 C GLY A 21 1.706 -6.492 -1.906 1.00 0.00 C ATOM 291 O GLY A 21 0.522 -6.744 -1.673 1.00 0.00 O ATOM 0 H GLY A 21 4.128 -5.266 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.288 -5.287 -3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.407 -6.602 -3.924 1.00 0.00 H new ATOM 295 N LEU A 22 2.689 -6.752 -1.061 1.00 0.00 N ATOM 296 CA LEU A 22 2.451 -7.368 0.236 1.00 0.00 C ATOM 297 C LEU A 22 2.078 -6.309 1.265 1.00 0.00 C ATOM 298 O LEU A 22 1.192 -6.520 2.092 1.00 0.00 O ATOM 299 CB LEU A 22 3.692 -8.135 0.698 1.00 0.00 C ATOM 300 CG LEU A 22 4.945 -7.280 0.900 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.010 -6.756 2.327 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.195 -8.082 0.567 1.00 0.00 C ATOM 0 H LEU A 22 3.669 -6.544 -1.252 1.00 0.00 H new ATOM 0 HA LEU A 22 1.622 -8.069 0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.460 -8.640 1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.914 -8.911 -0.035 1.00 0.00 H new ATOM 0 HG LEU A 22 4.893 -6.427 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.908 -6.150 2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.130 -6.147 2.531 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.039 -7.595 3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.077 -7.459 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.252 -8.954 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.152 -8.408 -0.472 1.00 0.00 H new ATOM 314 N CYS A 23 2.755 -5.164 1.204 1.00 0.00 N ATOM 315 CA CYS A 23 2.482 -4.073 2.129 1.00 0.00 C ATOM 316 C CYS A 23 1.065 -3.545 1.933 1.00 0.00 C ATOM 317 O CYS A 23 0.397 -3.156 2.891 1.00 0.00 O ATOM 318 CB CYS A 23 3.492 -2.940 1.927 1.00 0.00 C ATOM 319 SG CYS A 23 4.974 -3.065 2.981 1.00 0.00 S ATOM 0 H CYS A 23 3.492 -4.971 0.526 1.00 0.00 H new ATOM 0 HA CYS A 23 2.575 -4.455 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.803 -2.927 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.998 -1.988 2.125 1.00 0.00 H new ATOM 324 N ILE A 24 0.612 -3.535 0.682 1.00 0.00 N ATOM 325 CA ILE A 24 -0.723 -3.053 0.357 1.00 0.00 C ATOM 326 C ILE A 24 -1.796 -4.067 0.748 1.00 0.00 C ATOM 327 O ILE A 24 -2.803 -3.710 1.357 1.00 0.00 O ATOM 328 CB ILE A 24 -0.856 -2.728 -1.147 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.208 -2.072 -1.435 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.685 -3.986 -1.986 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.460 -0.822 -0.620 1.00 0.00 C ATOM 0 H ILE A 24 1.152 -3.856 -0.122 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.872 -2.140 0.933 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.066 -2.027 -1.417 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.263 -1.822 -2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.002 -2.792 -1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.782 -3.735 -3.042 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.301 -4.413 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.451 -4.712 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.436 -0.411 -0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.438 -1.069 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.688 -0.084 -0.837 1.00 0.00 H new ATOM 343 N SER A 25 -1.580 -5.329 0.392 1.00 0.00 N ATOM 344 CA SER A 25 -2.539 -6.382 0.707 1.00 0.00 C ATOM 345 C SER A 25 -2.631 -6.617 2.211 1.00 0.00 C ATOM 346 O SER A 25 -3.721 -6.632 2.783 1.00 0.00 O ATOM 347 CB SER A 25 -2.147 -7.682 0.001 1.00 0.00 C ATOM 348 OG SER A 25 -2.782 -7.790 -1.261 1.00 0.00 O ATOM 0 H SER A 25 -0.753 -5.647 -0.113 1.00 0.00 H new ATOM 0 HA SER A 25 -3.518 -6.059 0.353 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.065 -7.717 -0.129 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.421 -8.534 0.623 1.00 0.00 H new ATOM 0 HG SER A 25 -2.513 -8.628 -1.692 1.00 0.00 H new ATOM 354 N SER A 26 -1.480 -6.805 2.846 1.00 0.00 N ATOM 355 CA SER A 26 -1.425 -7.049 4.283 1.00 0.00 C ATOM 356 C SER A 26 -2.025 -5.889 5.072 1.00 0.00 C ATOM 357 O SER A 26 -2.711 -6.099 6.072 1.00 0.00 O ATOM 358 CB SER A 26 0.022 -7.282 4.723 1.00 0.00 C ATOM 359 OG SER A 26 0.075 -7.836 6.026 1.00 0.00 O ATOM 0 H SER A 26 -0.569 -6.793 2.387 1.00 0.00 H new ATOM 0 HA SER A 26 -2.017 -7.940 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.516 -7.952 4.019 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.568 -6.339 4.703 1.00 0.00 H new ATOM 0 HG SER A 26 1.010 -7.977 6.284 1.00 0.00 H new ATOM 365 N CYS A 27 -1.755 -4.665 4.630 1.00 0.00 N ATOM 366 CA CYS A 27 -2.266 -3.481 5.312 1.00 0.00 C ATOM 367 C CYS A 27 -3.704 -3.169 4.903 1.00 0.00 C ATOM 368 O CYS A 27 -4.399 -2.414 5.581 1.00 0.00 O ATOM 369 CB CYS A 27 -1.363 -2.279 5.032 1.00 0.00 C ATOM 370 SG CYS A 27 0.317 -2.447 5.718 1.00 0.00 S ATOM 0 H CYS A 27 -1.188 -4.467 3.806 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.265 -3.689 6.382 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.292 -2.132 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.827 -1.384 5.446 1.00 0.00 H new ATOM 375 N LYS A 28 -4.151 -3.756 3.798 1.00 0.00 N ATOM 376 CA LYS A 28 -5.512 -3.534 3.320 1.00 0.00 C ATOM 377 C LYS A 28 -6.503 -4.399 4.096 1.00 0.00 C ATOM 378 O LYS A 28 -7.673 -4.045 4.238 1.00 0.00 O ATOM 379 CB LYS A 28 -5.610 -3.840 1.823 1.00 0.00 C ATOM 380 CG LYS A 28 -7.003 -3.643 1.247 1.00 0.00 C ATOM 381 CD LYS A 28 -7.288 -4.631 0.129 1.00 0.00 C ATOM 382 CE LYS A 28 -8.735 -4.551 -0.331 1.00 0.00 C ATOM 383 NZ LYS A 28 -8.938 -3.476 -1.342 1.00 0.00 N ATOM 0 H LYS A 28 -3.595 -4.386 3.219 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.763 -2.486 3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.910 -3.201 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.298 -4.870 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.745 -3.762 2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.101 -2.626 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.626 -4.430 -0.713 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.070 -5.642 0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.035 -5.509 -0.755 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.380 -4.367 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.937 -3.454 -1.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.676 -2.558 -0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.342 -3.664 -2.173 1.00 0.00 H new ATOM 397 N PHE A 29 -6.023 -5.535 4.595 1.00 0.00 N ATOM 398 CA PHE A 29 -6.866 -6.453 5.354 1.00 0.00 C ATOM 399 C PHE A 29 -7.427 -5.784 6.606 1.00 0.00 C ATOM 400 O PHE A 29 -8.496 -6.156 7.091 1.00 0.00 O ATOM 401 CB PHE A 29 -6.072 -7.701 5.743 1.00 0.00 C ATOM 402 CG PHE A 29 -6.921 -8.794 6.328 1.00 0.00 C ATOM 403 CD1 PHE A 29 -8.010 -9.291 5.631 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.630 -9.323 7.575 1.00 0.00 C ATOM 405 CE1 PHE A 29 -8.793 -10.297 6.166 1.00 0.00 C ATOM 406 CE2 PHE A 29 -7.410 -10.329 8.116 1.00 0.00 C ATOM 407 CZ PHE A 29 -8.492 -10.816 7.411 1.00 0.00 C ATOM 0 H PHE A 29 -5.056 -5.841 4.487 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.703 -6.741 4.718 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.558 -8.084 4.862 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.304 -7.423 6.465 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.250 -8.888 4.658 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.785 -8.946 8.131 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.639 -10.677 5.612 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.173 -10.733 9.089 1.00 0.00 H new ATOM 0 HZ PHE A 29 -9.102 -11.601 7.832 1.00 0.00 H new ATOM 417 N GLN A 30 -6.703 -4.799 7.129 1.00 0.00 N ATOM 418 CA GLN A 30 -7.140 -4.090 8.329 1.00 0.00 C ATOM 419 C GLN A 30 -8.202 -3.035 8.004 1.00 0.00 C ATOM 420 O GLN A 30 -8.710 -2.361 8.900 1.00 0.00 O ATOM 421 CB GLN A 30 -5.943 -3.441 9.033 1.00 0.00 C ATOM 422 CG GLN A 30 -5.257 -2.359 8.214 1.00 0.00 C ATOM 423 CD GLN A 30 -4.799 -1.185 9.058 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.667 -0.720 8.931 1.00 0.00 O ATOM 425 NE2 GLN A 30 -5.678 -0.700 9.928 1.00 0.00 N ATOM 0 H GLN A 30 -5.816 -4.474 6.744 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.591 -4.821 8.999 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.279 -3.010 9.976 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.215 -4.214 9.277 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.397 -2.789 7.700 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.942 -2.002 7.445 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.606 -1.116 10.001 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.424 0.088 10.523 1.00 0.00 H new ATOM 434 N ASN A 31 -8.543 -2.903 6.721 1.00 0.00 N ATOM 435 CA ASN A 31 -9.554 -1.940 6.284 1.00 0.00 C ATOM 436 C ASN A 31 -9.314 -0.558 6.887 1.00 0.00 C ATOM 437 O ASN A 31 -10.257 0.191 7.144 1.00 0.00 O ATOM 438 CB ASN A 31 -10.952 -2.436 6.660 1.00 0.00 C ATOM 439 CG ASN A 31 -11.603 -3.227 5.541 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.929 -4.403 5.705 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.796 -2.583 4.395 1.00 0.00 N ATOM 0 H ASN A 31 -8.133 -3.452 5.966 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.479 -1.851 5.200 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.886 -3.059 7.552 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.582 -1.583 6.913 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.230 -3.063 3.607 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.510 -1.608 4.303 1.00 0.00 H new ATOM 448 N CYS A 32 -8.048 -0.225 7.109 1.00 0.00 N ATOM 449 CA CYS A 32 -7.684 1.067 7.680 1.00 0.00 C ATOM 450 C CYS A 32 -6.195 1.350 7.486 1.00 0.00 C ATOM 451 O CYS A 32 -5.575 2.038 8.296 1.00 0.00 O ATOM 452 CB CYS A 32 -8.028 1.098 9.171 1.00 0.00 C ATOM 453 SG CYS A 32 -9.681 1.764 9.547 1.00 0.00 S ATOM 0 H CYS A 32 -7.255 -0.832 6.902 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.252 1.840 7.162 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.958 0.086 9.569 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.281 1.697 9.692 1.00 0.00 H new ATOM 458 N GLY A 33 -5.626 0.810 6.412 1.00 0.00 N ATOM 459 CA GLY A 33 -4.215 1.013 6.139 1.00 0.00 C ATOM 460 C GLY A 33 -3.845 0.739 4.692 1.00 0.00 C ATOM 461 O GLY A 33 -3.919 -0.402 4.236 1.00 0.00 O ATOM 0 H GLY A 33 -6.117 0.236 5.727 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.946 2.039 6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.628 0.363 6.788 1.00 0.00 H new ATOM 465 N THR A 34 -3.431 1.776 3.970 1.00 0.00 N ATOM 466 CA THR A 34 -3.037 1.620 2.576 1.00 0.00 C ATOM 467 C THR A 34 -1.519 1.663 2.445 1.00 0.00 C ATOM 468 O THR A 34 -0.877 2.622 2.875 1.00 0.00 O ATOM 469 CB THR A 34 -3.671 2.711 1.707 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.395 2.481 0.337 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.189 4.106 2.043 1.00 0.00 C ATOM 0 H THR A 34 -3.360 2.729 4.326 1.00 0.00 H new ATOM 0 HA THR A 34 -3.394 0.650 2.229 1.00 0.00 H new ATOM 0 HB THR A 34 -4.740 2.657 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.930 3.258 -0.038 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.679 4.828 1.389 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.431 4.334 3.081 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.110 4.162 1.901 1.00 0.00 H new ATOM 479 N GLY A 35 -0.951 0.615 1.859 1.00 0.00 N ATOM 480 CA GLY A 35 0.488 0.550 1.690 1.00 0.00 C ATOM 481 C GLY A 35 0.972 1.366 0.509 1.00 0.00 C ATOM 482 O GLY A 35 0.832 0.951 -0.642 1.00 0.00 O ATOM 0 H GLY A 35 -1.462 -0.191 1.498 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.974 0.908 2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.788 -0.489 1.557 1.00 0.00 H new ATOM 486 N HIS A 36 1.541 2.532 0.795 1.00 0.00 N ATOM 487 CA HIS A 36 2.049 3.412 -0.250 1.00 0.00 C ATOM 488 C HIS A 36 3.569 3.513 -0.184 1.00 0.00 C ATOM 489 O HIS A 36 4.153 3.531 0.900 1.00 0.00 O ATOM 490 CB HIS A 36 1.424 4.803 -0.120 1.00 0.00 C ATOM 491 CG HIS A 36 0.039 4.890 -0.680 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.873 5.847 -0.288 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.590 4.133 -1.610 1.00 0.00 C ATOM 494 CE1 HIS A 36 -2.003 5.674 -0.950 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.857 4.641 -1.759 1.00 0.00 N ATOM 0 H HIS A 36 1.662 2.889 1.743 1.00 0.00 H new ATOM 0 HA HIS A 36 1.775 2.988 -1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.400 5.085 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.060 5.527 -0.630 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.173 3.287 -2.136 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.894 6.275 -0.847 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.570 4.279 -2.392 1.00 0.00 H new ATOM 504 N CYS A 37 4.203 3.579 -1.349 1.00 0.00 N ATOM 505 CA CYS A 37 5.656 3.678 -1.424 1.00 0.00 C ATOM 506 C CYS A 37 6.115 5.117 -1.213 1.00 0.00 C ATOM 507 O CYS A 37 6.302 5.867 -2.172 1.00 0.00 O ATOM 508 CB CYS A 37 6.157 3.163 -2.775 1.00 0.00 C ATOM 509 SG CYS A 37 5.377 3.966 -4.213 1.00 0.00 S ATOM 0 H CYS A 37 3.734 3.566 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 37 6.077 3.061 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.236 3.311 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.979 2.089 -2.831 1.00 0.00 H new ATOM 0 HG CYS A 37 5.363 5.254 -4.036 1.00 0.00 H new ATOM 514 N GLU A 38 6.294 5.496 0.047 1.00 0.00 N ATOM 515 CA GLU A 38 6.730 6.846 0.385 1.00 0.00 C ATOM 516 C GLU A 38 8.239 6.988 0.205 1.00 0.00 C ATOM 517 O GLU A 38 8.886 6.129 -0.394 1.00 0.00 O ATOM 518 CB GLU A 38 6.338 7.185 1.826 1.00 0.00 C ATOM 519 CG GLU A 38 5.440 8.407 1.939 1.00 0.00 C ATOM 520 CD GLU A 38 6.206 9.658 2.324 1.00 0.00 C ATOM 521 OE1 GLU A 38 6.405 9.882 3.537 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.604 10.414 1.415 1.00 0.00 O ATOM 0 H GLU A 38 6.144 4.887 0.852 1.00 0.00 H new ATOM 0 HA GLU A 38 6.235 7.544 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.829 6.328 2.267 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.243 7.354 2.410 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.936 8.572 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.665 8.217 2.681 1.00 0.00 H new ATOM 529 N LYS A 39 8.792 8.079 0.724 1.00 0.00 N ATOM 530 CA LYS A 39 10.225 8.332 0.619 1.00 0.00 C ATOM 531 C LYS A 39 10.679 9.329 1.679 1.00 0.00 C ATOM 532 O LYS A 39 10.196 10.460 1.729 1.00 0.00 O ATOM 533 CB LYS A 39 10.568 8.861 -0.775 1.00 0.00 C ATOM 534 CG LYS A 39 12.059 8.890 -1.065 1.00 0.00 C ATOM 535 CD LYS A 39 12.370 9.723 -2.298 1.00 0.00 C ATOM 536 CE LYS A 39 12.145 11.205 -2.040 1.00 0.00 C ATOM 537 NZ LYS A 39 12.938 11.692 -0.878 1.00 0.00 N ATOM 0 H LYS A 39 8.271 8.801 1.221 1.00 0.00 H new ATOM 0 HA LYS A 39 10.749 7.391 0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.073 8.240 -1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.166 9.869 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.590 9.298 -0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.422 7.873 -1.211 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.405 9.558 -2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.741 9.397 -3.127 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.417 11.774 -2.929 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.086 11.385 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.892 12.730 -0.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.548 11.293 -0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.929 11.393 -0.984 1.00 0.00 H new ATOM 551 N ARG A 40 11.612 8.903 2.526 1.00 0.00 N ATOM 552 CA ARG A 40 12.128 9.763 3.584 1.00 0.00 C ATOM 553 C ARG A 40 13.457 10.394 3.173 1.00 0.00 C ATOM 554 O ARG A 40 13.486 11.504 2.639 1.00 0.00 O ATOM 555 CB ARG A 40 12.294 8.969 4.883 1.00 0.00 C ATOM 556 CG ARG A 40 10.978 8.601 5.546 1.00 0.00 C ATOM 557 CD ARG A 40 11.201 7.734 6.774 1.00 0.00 C ATOM 558 NE ARG A 40 11.448 8.535 7.971 1.00 0.00 N ATOM 559 CZ ARG A 40 12.180 8.123 9.004 1.00 0.00 C ATOM 560 NH1 ARG A 40 12.735 6.917 9.000 1.00 0.00 N ATOM 561 NH2 ARG A 40 12.359 8.922 10.048 1.00 0.00 N ATOM 0 H ARG A 40 12.024 7.970 2.500 1.00 0.00 H new ATOM 0 HA ARG A 40 11.408 10.564 3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.852 8.057 4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.892 9.554 5.582 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.446 9.509 5.831 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.346 8.071 4.834 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.328 7.101 6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 40 12.048 7.070 6.600 1.00 0.00 H new ATOM 0 HE ARG A 40 11.035 9.466 8.018 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.602 6.297 8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.294 6.610 9.796 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.936 9.850 10.058 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.919 8.608 10.840 1.00 0.00 H new ATOM 575 N GLY A 41 14.556 9.683 3.417 1.00 0.00 N ATOM 576 CA GLY A 41 15.866 10.194 3.056 1.00 0.00 C ATOM 577 C GLY A 41 16.279 9.786 1.655 1.00 0.00 C ATOM 578 O GLY A 41 17.469 9.657 1.366 1.00 0.00 O ATOM 0 H GLY A 41 14.561 8.763 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.861 11.282 3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.605 9.830 3.770 1.00 0.00 H new ATOM 582 N GLY A 42 15.295 9.576 0.787 1.00 0.00 N ATOM 583 CA GLY A 42 15.582 9.175 -0.576 1.00 0.00 C ATOM 584 C GLY A 42 15.474 7.675 -0.764 1.00 0.00 C ATOM 585 O GLY A 42 16.147 7.100 -1.619 1.00 0.00 O ATOM 0 H GLY A 42 14.303 9.677 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.891 9.676 -1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.586 9.502 -0.846 1.00 0.00 H new ATOM 589 N ARG A 43 14.626 7.039 0.040 1.00 0.00 N ATOM 590 CA ARG A 43 14.437 5.594 -0.042 1.00 0.00 C ATOM 591 C ARG A 43 12.968 5.222 0.150 1.00 0.00 C ATOM 592 O ARG A 43 12.279 5.800 0.991 1.00 0.00 O ATOM 593 CB ARG A 43 15.298 4.886 1.008 1.00 0.00 C ATOM 594 CG ARG A 43 15.978 3.629 0.489 1.00 0.00 C ATOM 595 CD ARG A 43 17.350 3.438 1.113 1.00 0.00 C ATOM 596 NE ARG A 43 18.228 2.628 0.271 1.00 0.00 N ATOM 597 CZ ARG A 43 19.553 2.603 0.388 1.00 0.00 C ATOM 598 NH1 ARG A 43 20.158 3.343 1.310 1.00 0.00 N ATOM 599 NH2 ARG A 43 20.276 1.838 -0.418 1.00 0.00 N ATOM 0 H ARG A 43 14.061 7.500 0.753 1.00 0.00 H new ATOM 0 HA ARG A 43 14.746 5.269 -1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 43 16.059 5.578 1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.673 4.625 1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 43 15.355 2.761 0.706 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.076 3.688 -0.595 1.00 0.00 H new ATOM 0 HD2 ARG A 43 17.809 4.412 1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 43 17.242 2.961 2.087 1.00 0.00 H new ATOM 0 HE ARG A 43 17.799 2.047 -0.449 1.00 0.00 H new ATOM 0 HH11 ARG A 43 19.607 3.934 1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 43 21.174 3.320 1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 43 19.816 1.268 -1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 43 21.292 1.819 -0.328 1.00 0.00 H new ATOM 613 N PRO A 44 12.466 4.246 -0.629 1.00 0.00 N ATOM 614 CA PRO A 44 11.071 3.801 -0.537 1.00 0.00 C ATOM 615 C PRO A 44 10.672 3.430 0.887 1.00 0.00 C ATOM 616 O PRO A 44 11.477 2.894 1.649 1.00 0.00 O ATOM 617 CB PRO A 44 11.028 2.567 -1.441 1.00 0.00 C ATOM 618 CG PRO A 44 12.141 2.765 -2.409 1.00 0.00 C ATOM 619 CD PRO A 44 13.216 3.501 -1.658 1.00 0.00 C ATOM 0 HA PRO A 44 10.375 4.586 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.162 1.651 -0.866 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.069 2.485 -1.952 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.509 1.809 -2.781 1.00 0.00 H new ATOM 0 HG3 PRO A 44 11.808 3.337 -3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.936 2.815 -1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 44 13.776 4.171 -2.311 1.00 0.00 H new ATOM 627 N THR A 45 9.423 3.718 1.239 1.00 0.00 N ATOM 628 CA THR A 45 8.912 3.413 2.570 1.00 0.00 C ATOM 629 C THR A 45 7.547 2.740 2.484 1.00 0.00 C ATOM 630 O THR A 45 6.720 3.097 1.645 1.00 0.00 O ATOM 631 CB THR A 45 8.815 4.689 3.406 1.00 0.00 C ATOM 632 OG1 THR A 45 10.038 5.401 3.379 1.00 0.00 O ATOM 633 CG2 THR A 45 8.465 4.430 4.856 1.00 0.00 C ATOM 0 H THR A 45 8.745 4.163 0.620 1.00 0.00 H new ATOM 0 HA THR A 45 9.607 2.725 3.052 1.00 0.00 H new ATOM 0 HB THR A 45 8.011 5.270 2.954 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.075 6.017 4.140 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.412 5.377 5.392 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.500 3.927 4.913 1.00 0.00 H new ATOM 0 HG23 THR A 45 9.231 3.799 5.308 1.00 0.00 H new ATOM 641 N CYS A 46 7.317 1.764 3.356 1.00 0.00 N ATOM 642 CA CYS A 46 6.050 1.041 3.373 1.00 0.00 C ATOM 643 C CYS A 46 5.073 1.675 4.360 1.00 0.00 C ATOM 644 O CYS A 46 4.822 1.132 5.436 1.00 0.00 O ATOM 645 CB CYS A 46 6.281 -0.430 3.732 1.00 0.00 C ATOM 646 SG CYS A 46 6.171 -1.567 2.312 1.00 0.00 S ATOM 0 H CYS A 46 7.989 1.456 4.059 1.00 0.00 H new ATOM 0 HA CYS A 46 5.615 1.098 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.265 -0.531 4.190 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.548 -0.730 4.482 1.00 0.00 H new ATOM 651 N VAL A 47 4.520 2.824 3.984 1.00 0.00 N ATOM 652 CA VAL A 47 3.566 3.524 4.836 1.00 0.00 C ATOM 653 C VAL A 47 2.176 2.915 4.704 1.00 0.00 C ATOM 654 O VAL A 47 1.648 2.784 3.600 1.00 0.00 O ATOM 655 CB VAL A 47 3.494 5.026 4.497 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.724 5.751 5.021 1.00 0.00 C ATOM 657 CG2 VAL A 47 3.344 5.231 2.997 1.00 0.00 C ATOM 0 H VAL A 47 4.716 3.289 3.097 1.00 0.00 H new ATOM 0 HA VAL A 47 3.917 3.415 5.862 1.00 0.00 H new ATOM 0 HB VAL A 47 2.616 5.447 4.986 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.656 6.810 4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.781 5.635 6.103 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.618 5.328 4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.295 6.298 2.779 1.00 0.00 H new ATOM 0 HG22 VAL A 47 4.200 4.794 2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.429 4.748 2.653 1.00 0.00 H new ATOM 667 N CYS A 48 1.587 2.536 5.834 1.00 0.00 N ATOM 668 CA CYS A 48 0.260 1.931 5.833 1.00 0.00 C ATOM 669 C CYS A 48 -0.730 2.761 6.644 1.00 0.00 C ATOM 670 O CYS A 48 -0.670 2.796 7.873 1.00 0.00 O ATOM 671 CB CYS A 48 0.328 0.509 6.389 1.00 0.00 C ATOM 672 SG CYS A 48 1.195 -0.666 5.302 1.00 0.00 S ATOM 0 H CYS A 48 2.006 2.637 6.759 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.091 1.898 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.829 0.531 7.357 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.686 0.148 6.563 1.00 0.00 H new ATOM 677 N ASP A 49 -1.644 3.422 5.942 1.00 0.00 N ATOM 678 CA ASP A 49 -2.659 4.250 6.587 1.00 0.00 C ATOM 679 C ASP A 49 -3.837 4.482 5.649 1.00 0.00 C ATOM 680 O ASP A 49 -3.673 5.030 4.561 1.00 0.00 O ATOM 681 CB ASP A 49 -2.059 5.590 7.016 1.00 0.00 C ATOM 682 CG ASP A 49 -1.525 6.387 5.843 1.00 0.00 C ATOM 683 OD1 ASP A 49 -0.639 5.872 5.129 1.00 0.00 O ATOM 684 OD2 ASP A 49 -1.994 7.526 5.636 1.00 0.00 O ATOM 0 H ASP A 49 -1.704 3.401 4.924 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.017 3.724 7.472 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.819 6.176 7.534 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.253 5.413 7.728 1.00 0.00 H new ATOM 689 N ARG A 50 -5.021 4.047 6.064 1.00 0.00 N ATOM 690 CA ARG A 50 -6.219 4.204 5.247 1.00 0.00 C ATOM 691 C ARG A 50 -7.478 4.079 6.095 1.00 0.00 C ATOM 692 O ARG A 50 -8.469 3.486 5.669 1.00 0.00 O ATOM 693 CB ARG A 50 -6.240 3.165 4.124 1.00 0.00 C ATOM 694 CG ARG A 50 -7.253 3.469 3.031 1.00 0.00 C ATOM 695 CD ARG A 50 -7.420 2.290 2.084 1.00 0.00 C ATOM 696 NE ARG A 50 -8.826 2.008 1.804 1.00 0.00 N ATOM 697 CZ ARG A 50 -9.561 2.693 0.932 1.00 0.00 C ATOM 698 NH1 ARG A 50 -9.031 3.707 0.259 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.830 2.364 0.732 1.00 0.00 N ATOM 0 H ARG A 50 -5.177 3.584 6.959 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.197 5.201 4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.247 3.103 3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.461 2.186 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.215 3.714 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.932 4.346 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.899 2.499 1.150 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.953 1.407 2.519 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.271 1.240 2.307 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.056 3.964 0.409 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.599 4.229 -0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.242 1.586 1.247 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.394 2.889 0.063 1.00 0.00 H new ATOM 713 N CYS A 51 -7.434 4.637 7.298 1.00 0.00 N ATOM 714 CA CYS A 51 -8.576 4.579 8.197 1.00 0.00 C ATOM 715 C CYS A 51 -9.408 5.855 8.103 1.00 0.00 C ATOM 716 O CYS A 51 -9.664 6.519 9.108 1.00 0.00 O ATOM 717 CB CYS A 51 -8.111 4.358 9.637 1.00 0.00 C ATOM 718 SG CYS A 51 -9.291 3.418 10.660 1.00 0.00 S ATOM 0 H CYS A 51 -6.624 5.132 7.671 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.201 3.738 7.896 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.157 3.831 9.623 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.933 5.327 10.103 1.00 0.00 H new