USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 Single : A 4 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.53) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 3 -9.554 6.538 -0.486 1.00 0.00 N ATOM 38 CA CYS A 3 -8.218 5.999 -0.393 1.00 0.00 C ATOM 39 C CYS A 3 -7.632 6.320 0.973 1.00 0.00 C ATOM 40 O CYS A 3 -8.234 7.068 1.757 1.00 0.00 O ATOM 41 CB CYS A 3 -7.331 6.537 -1.521 1.00 0.00 C ATOM 42 SG CYS A 3 -7.153 8.355 -1.555 1.00 0.00 S ATOM 0 HA CYS A 3 -8.263 4.916 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.341 6.091 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.742 6.208 -2.476 1.00 0.00 H new ATOM 47 N GLN A 4 -6.479 5.785 1.263 1.00 0.00 N ATOM 48 CA GLN A 4 -5.878 5.979 2.553 1.00 0.00 C ATOM 49 C GLN A 4 -4.557 6.658 2.380 1.00 0.00 C ATOM 50 O GLN A 4 -3.981 6.633 1.289 1.00 0.00 O ATOM 51 CB GLN A 4 -5.732 4.641 3.279 1.00 0.00 C ATOM 52 CG GLN A 4 -4.736 3.695 2.660 1.00 0.00 C ATOM 53 CD GLN A 4 -4.642 2.371 3.376 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.835 2.272 4.583 1.00 0.00 O ATOM 55 NE2 GLN A 4 -4.346 1.350 2.642 1.00 0.00 N ATOM 0 H GLN A 4 -5.935 5.209 0.621 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.517 6.613 3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.438 4.833 4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.706 4.152 3.311 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.011 3.519 1.620 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.753 4.167 2.654 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.192 1.469 1.641 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.266 0.425 3.064 1.00 0.00 H new ATOM 64 N GLU A 5 -4.079 7.248 3.433 1.00 0.00 N ATOM 65 CA GLU A 5 -2.846 7.993 3.405 1.00 0.00 C ATOM 66 C GLU A 5 -1.632 7.112 3.140 1.00 0.00 C ATOM 67 O GLU A 5 -1.716 5.870 3.114 1.00 0.00 O ATOM 68 CB GLU A 5 -2.659 8.766 4.689 1.00 0.00 C ATOM 69 CG GLU A 5 -3.628 9.902 4.891 1.00 0.00 C ATOM 70 CD GLU A 5 -3.282 10.698 6.112 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.482 10.198 7.234 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.792 11.841 5.973 1.00 0.00 O ATOM 0 H GLU A 5 -4.533 7.229 4.346 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.924 8.692 2.572 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.750 8.076 5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.645 9.164 4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.619 10.551 4.016 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.640 9.508 4.985 1.00 0.00 H new ATOM 79 N LYS A 6 -0.516 7.755 2.956 1.00 0.00 N ATOM 80 CA LYS A 6 0.707 7.092 2.630 1.00 0.00 C ATOM 81 C LYS A 6 1.235 6.280 3.826 1.00 0.00 C ATOM 82 O LYS A 6 1.443 5.087 3.714 1.00 0.00 O ATOM 83 CB LYS A 6 1.743 8.132 2.095 1.00 0.00 C ATOM 84 CG LYS A 6 2.095 9.165 3.118 1.00 0.00 C ATOM 85 CD LYS A 6 2.383 10.557 2.565 1.00 0.00 C ATOM 86 CE LYS A 6 3.709 10.670 1.866 1.00 0.00 C ATOM 87 NZ LYS A 6 4.002 12.076 1.531 1.00 0.00 N ATOM 0 H LYS A 6 -0.431 8.769 3.030 1.00 0.00 H new ATOM 0 HA LYS A 6 0.527 6.369 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.648 7.611 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.337 8.624 1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.276 9.238 3.833 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.970 8.823 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.591 10.832 1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.352 11.276 3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.497 10.271 2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.699 10.069 0.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.922 12.134 1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.259 12.446 0.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.032 12.642 2.403 1.00 0.00 H new ATOM 101 N TRP A 7 1.295 6.885 4.984 1.00 0.00 N ATOM 102 CA TRP A 7 1.908 6.249 6.154 1.00 0.00 C ATOM 103 C TRP A 7 0.953 5.278 6.864 1.00 0.00 C ATOM 104 O TRP A 7 1.148 4.932 8.038 1.00 0.00 O ATOM 105 CB TRP A 7 2.423 7.316 7.125 1.00 0.00 C ATOM 106 CG TRP A 7 3.427 8.260 6.514 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.243 9.578 6.233 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.760 7.956 6.081 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.374 10.108 5.672 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.314 9.143 5.569 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.540 6.806 6.082 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.602 9.209 5.067 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.823 6.872 5.578 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.339 8.068 5.080 1.00 0.00 C ATOM 0 H TRP A 7 0.929 7.821 5.157 1.00 0.00 H new ATOM 0 HA TRP A 7 2.749 5.654 5.798 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.577 7.892 7.499 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.878 6.823 7.984 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.334 10.128 6.425 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.489 11.078 5.378 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.149 5.877 6.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.006 10.133 4.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.437 5.984 5.569 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.348 8.088 4.696 1.00 0.00 H new ATOM 125 N GLU A 8 -0.047 4.817 6.139 1.00 0.00 N ATOM 126 CA GLU A 8 -1.014 3.879 6.647 1.00 0.00 C ATOM 127 C GLU A 8 -0.473 2.476 6.499 1.00 0.00 C ATOM 128 O GLU A 8 0.672 2.296 6.117 1.00 0.00 O ATOM 129 CB GLU A 8 -2.324 4.019 5.891 1.00 0.00 C ATOM 130 CG GLU A 8 -3.018 5.336 6.123 1.00 0.00 C ATOM 131 CD GLU A 8 -3.458 5.508 7.547 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.562 5.055 7.885 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.721 6.101 8.350 1.00 0.00 O ATOM 0 H GLU A 8 -0.208 5.090 5.169 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.200 4.085 7.701 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.132 3.902 4.824 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.992 3.209 6.185 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.346 6.150 5.852 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.885 5.407 5.467 1.00 0.00 H new ATOM 140 N TYR A 9 -1.308 1.488 6.740 1.00 0.00 N ATOM 141 CA TYR A 9 -0.906 0.092 6.623 1.00 0.00 C ATOM 142 C TYR A 9 -0.593 -0.308 5.178 1.00 0.00 C ATOM 143 O TYR A 9 -0.079 -1.387 4.943 1.00 0.00 O ATOM 144 CB TYR A 9 -1.958 -0.840 7.232 1.00 0.00 C ATOM 145 CG TYR A 9 -2.139 -0.652 8.724 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.207 -1.161 9.618 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.238 0.028 9.241 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.359 -1.001 10.977 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.395 0.193 10.604 1.00 0.00 C ATOM 150 CZ TYR A 9 -2.452 -0.323 11.464 1.00 0.00 C ATOM 151 OH TYR A 9 -2.603 -0.169 12.815 1.00 0.00 O ATOM 0 H TYR A 9 -2.279 1.622 7.021 1.00 0.00 H new ATOM 0 HA TYR A 9 0.018 -0.016 7.191 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.913 -0.672 6.734 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.674 -1.874 7.036 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.346 -1.693 9.240 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.979 0.433 8.567 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.624 -1.406 11.657 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.252 0.723 10.992 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.425 0.333 12.997 1.00 0.00 H new ATOM 161 N CYS A 10 -0.914 0.588 4.227 1.00 0.00 N ATOM 162 CA CYS A 10 -0.633 0.410 2.794 1.00 0.00 C ATOM 163 C CYS A 10 -1.467 -0.702 2.160 1.00 0.00 C ATOM 164 O CYS A 10 -2.476 -0.424 1.494 1.00 0.00 O ATOM 165 CB CYS A 10 0.877 0.251 2.518 1.00 0.00 C ATOM 166 SG CYS A 10 1.271 -0.285 0.808 1.00 0.00 S ATOM 0 H CYS A 10 -1.383 1.469 4.438 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.946 1.330 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.374 1.201 2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.290 -0.474 3.219 1.00 0.00 H new ATOM 322 N CYS A 20 -3.476 2.723 -0.558 1.00 0.00 N ATOM 323 CA CYS A 20 -3.041 4.079 -0.261 1.00 0.00 C ATOM 324 C CYS A 20 -3.212 4.916 -1.518 1.00 0.00 C ATOM 325 O CYS A 20 -2.994 4.412 -2.626 1.00 0.00 O ATOM 326 CB CYS A 20 -1.580 4.126 0.237 1.00 0.00 C ATOM 327 SG CYS A 20 -0.331 3.573 -0.976 1.00 0.00 S ATOM 0 HA CYS A 20 -3.651 4.480 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.347 5.148 0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.496 3.506 1.130 1.00 0.00 H new ATOM 332 N CYS A 21 -3.635 6.149 -1.335 1.00 0.00 N ATOM 333 CA CYS A 21 -3.952 7.091 -2.414 1.00 0.00 C ATOM 334 C CYS A 21 -2.939 7.063 -3.584 1.00 0.00 C ATOM 335 O CYS A 21 -1.740 6.848 -3.394 1.00 0.00 O ATOM 336 CB CYS A 21 -4.099 8.507 -1.847 1.00 0.00 C ATOM 337 SG CYS A 21 -5.407 8.698 -0.575 1.00 0.00 S ATOM 0 H CYS A 21 -3.776 6.546 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.901 6.768 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.145 8.810 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.309 9.192 -2.669 1.00 0.00 H new ATOM 342 N PRO A 22 -3.433 7.252 -4.805 1.00 0.00 N ATOM 343 CA PRO A 22 -2.615 7.193 -6.011 1.00 0.00 C ATOM 344 C PRO A 22 -1.542 8.277 -6.023 1.00 0.00 C ATOM 345 O PRO A 22 -1.788 9.416 -5.627 1.00 0.00 O ATOM 346 CB PRO A 22 -3.617 7.394 -7.147 1.00 0.00 C ATOM 347 CG PRO A 22 -4.795 8.044 -6.517 1.00 0.00 C ATOM 348 CD PRO A 22 -4.824 7.582 -5.097 1.00 0.00 C ATOM 0 HA PRO A 22 -2.069 6.253 -6.091 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.198 8.018 -7.936 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.890 6.443 -7.604 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.714 9.130 -6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.714 7.767 -7.034 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.198 8.360 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.474 6.716 -4.972 1.00 0.00 H new ATOM 356 N GLY A 23 -0.366 7.905 -6.450 1.00 0.00 N ATOM 357 CA GLY A 23 0.753 8.813 -6.459 1.00 0.00 C ATOM 358 C GLY A 23 1.783 8.380 -5.457 1.00 0.00 C ATOM 359 O GLY A 23 2.966 8.706 -5.569 1.00 0.00 O ATOM 0 H GLY A 23 -0.155 6.970 -6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.196 8.846 -7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.413 9.822 -6.228 1.00 0.00 H new ATOM 363 N LEU A 24 1.333 7.629 -4.485 1.00 0.00 N ATOM 364 CA LEU A 24 2.183 7.169 -3.426 1.00 0.00 C ATOM 365 C LEU A 24 2.752 5.836 -3.788 1.00 0.00 C ATOM 366 O LEU A 24 2.182 5.097 -4.597 1.00 0.00 O ATOM 367 CB LEU A 24 1.387 7.037 -2.142 1.00 0.00 C ATOM 368 CG LEU A 24 0.525 8.250 -1.803 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.418 7.934 -0.681 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.395 9.452 -1.473 1.00 0.00 C ATOM 0 H LEU A 24 0.364 7.320 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 24 2.988 7.889 -3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.744 6.160 -2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.078 6.857 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.073 8.503 -2.678 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.023 8.812 -0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.069 7.111 -0.974 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.152 7.649 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.761 10.306 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.027 9.219 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.022 9.694 -2.331 1.00 0.00 H new ATOM 382 N ILE A 25 3.848 5.523 -3.199 1.00 0.00 N ATOM 383 CA ILE A 25 4.495 4.265 -3.438 1.00 0.00 C ATOM 384 C ILE A 25 4.706 3.559 -2.129 1.00 0.00 C ATOM 385 O ILE A 25 5.037 4.191 -1.125 1.00 0.00 O ATOM 386 CB ILE A 25 5.845 4.411 -4.201 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.800 5.382 -3.476 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.601 4.854 -5.645 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.160 5.506 -4.124 1.00 0.00 C ATOM 0 H ILE A 25 4.331 6.127 -2.534 1.00 0.00 H new ATOM 0 HA ILE A 25 3.841 3.677 -4.082 1.00 0.00 H new ATOM 0 HB ILE A 25 6.327 3.434 -4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.337 6.368 -3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.929 5.048 -2.447 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.556 4.951 -6.162 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.986 4.112 -6.154 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.087 5.815 -5.649 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.772 6.206 -3.555 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.646 4.530 -4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.045 5.871 -5.145 1.00 0.00 H new ATOM 401 N CYS A 26 4.452 2.295 -2.115 1.00 0.00 N ATOM 402 CA CYS A 26 4.628 1.509 -0.933 1.00 0.00 C ATOM 403 C CYS A 26 6.051 1.000 -0.926 1.00 0.00 C ATOM 404 O CYS A 26 6.402 0.081 -1.669 1.00 0.00 O ATOM 405 CB CYS A 26 3.614 0.375 -0.926 1.00 0.00 C ATOM 406 SG CYS A 26 3.298 -0.378 0.695 1.00 0.00 S ATOM 0 H CYS A 26 4.115 1.772 -2.923 1.00 0.00 H new ATOM 0 HA CYS A 26 4.460 2.097 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.671 0.751 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.959 -0.402 -1.608 1.00 0.00 H new ATOM 411 N GLY A 27 6.883 1.653 -0.153 1.00 0.00 N ATOM 412 CA GLY A 27 8.287 1.341 -0.139 1.00 0.00 C ATOM 413 C GLY A 27 8.623 0.189 0.779 1.00 0.00 C ATOM 414 O GLY A 27 8.725 -0.955 0.320 1.00 0.00 O ATOM 0 H GLY A 27 6.609 2.407 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.611 1.099 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.847 2.223 0.172 1.00 0.00 H new ATOM 418 N PRO A 28 8.789 0.439 2.089 1.00 0.00 N ATOM 419 CA PRO A 28 9.152 -0.608 3.033 1.00 0.00 C ATOM 420 C PRO A 28 7.957 -1.512 3.349 1.00 0.00 C ATOM 421 O PRO A 28 7.959 -2.700 3.029 1.00 0.00 O ATOM 422 CB PRO A 28 9.630 0.157 4.286 1.00 0.00 C ATOM 423 CG PRO A 28 9.540 1.624 3.942 1.00 0.00 C ATOM 424 CD PRO A 28 8.624 1.743 2.755 1.00 0.00 C ATOM 0 HA PRO A 28 9.920 -1.274 2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.007 -0.080 5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.652 -0.120 4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.153 2.195 4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.526 2.027 3.710 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.591 1.916 3.056 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.909 2.569 2.104 1.00 0.00 H new ATOM 432 N PHE A 29 6.971 -0.953 3.988 1.00 0.00 N ATOM 433 CA PHE A 29 5.730 -1.644 4.255 1.00 0.00 C ATOM 434 C PHE A 29 4.581 -0.667 4.088 1.00 0.00 C ATOM 435 O PHE A 29 3.461 -1.052 3.777 1.00 0.00 O ATOM 436 CB PHE A 29 5.734 -2.237 5.673 1.00 0.00 C ATOM 437 CG PHE A 29 4.479 -2.983 6.039 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.273 -4.277 5.599 1.00 0.00 C ATOM 439 CD2 PHE A 29 3.506 -2.384 6.824 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.121 -4.959 5.931 1.00 0.00 C ATOM 441 CE2 PHE A 29 2.355 -3.059 7.160 1.00 0.00 C ATOM 442 CZ PHE A 29 2.161 -4.348 6.713 1.00 0.00 C ATOM 0 H PHE A 29 6.999 0.002 4.344 1.00 0.00 H new ATOM 0 HA PHE A 29 5.613 -2.469 3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.584 -2.912 5.769 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.885 -1.430 6.390 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.022 -4.759 4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.653 -1.374 7.177 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.970 -5.969 5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.606 -2.580 7.772 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.258 -4.880 6.974 1.00 0.00 H new ATOM 452 N VAL A 30 4.877 0.598 4.290 1.00 0.00 N ATOM 453 CA VAL A 30 3.903 1.647 4.177 1.00 0.00 C ATOM 454 C VAL A 30 4.160 2.449 2.907 1.00 0.00 C ATOM 455 O VAL A 30 5.187 2.256 2.230 1.00 0.00 O ATOM 456 CB VAL A 30 3.958 2.597 5.409 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.701 1.830 6.696 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.293 3.326 5.486 1.00 0.00 C ATOM 0 H VAL A 30 5.811 0.924 4.539 1.00 0.00 H new ATOM 0 HA VAL A 30 2.914 1.192 4.136 1.00 0.00 H new ATOM 0 HB VAL A 30 3.171 3.341 5.285 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.745 2.515 7.543 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.715 1.368 6.653 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.459 1.056 6.816 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.300 3.981 6.357 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.100 2.599 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.436 3.920 4.583 1.00 0.00 H new ATOM 468 N CYS A 31 3.265 3.335 2.602 1.00 0.00 N ATOM 469 CA CYS A 31 3.388 4.189 1.463 1.00 0.00 C ATOM 470 C CYS A 31 4.069 5.490 1.866 1.00 0.00 C ATOM 471 O CYS A 31 4.263 5.770 3.047 1.00 0.00 O ATOM 472 CB CYS A 31 2.011 4.429 0.822 1.00 0.00 C ATOM 473 SG CYS A 31 1.226 2.924 0.154 1.00 0.00 S ATOM 0 H CYS A 31 2.415 3.488 3.145 1.00 0.00 H new ATOM 0 HA CYS A 31 4.012 3.707 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.348 4.872 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.119 5.157 0.018 1.00 0.00 H new ATOM 478 N VAL A 32 4.401 6.264 0.895 1.00 0.00 N ATOM 479 CA VAL A 32 5.145 7.498 1.035 1.00 0.00 C ATOM 480 C VAL A 32 5.180 8.169 -0.331 1.00 0.00 C ATOM 481 O VAL A 32 4.616 7.598 -1.292 1.00 0.00 O ATOM 482 CB VAL A 32 6.607 7.240 1.524 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.337 6.252 0.616 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.382 8.545 1.613 1.00 0.00 C ATOM 0 H VAL A 32 4.156 6.057 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 32 4.659 8.128 1.780 1.00 0.00 H new ATOM 0 HB VAL A 32 6.546 6.799 2.519 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.350 6.097 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.804 5.301 0.609 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.379 6.652 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.397 8.343 1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.417 9.015 0.630 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.888 9.214 2.318 1.00 0.00 H new