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= -1.49! C(o=-1.5!,f=-12!) 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 -9.347 6.345 -0.472 1.00 0.00 N ATOM 38 CA CYS A 3 -8.081 5.695 -0.335 1.00 0.00 C ATOM 39 C CYS A 3 -7.498 6.111 0.985 1.00 0.00 C ATOM 40 O CYS A 3 -8.120 6.883 1.714 1.00 0.00 O ATOM 41 CB CYS A 3 -7.166 6.089 -1.503 1.00 0.00 C ATOM 42 SG CYS A 3 -7.099 7.892 -1.826 1.00 0.00 S ATOM 0 HA CYS A 3 -8.189 4.611 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.158 5.730 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.508 5.582 -2.405 1.00 0.00 H new ATOM 47 N GLN A 4 -6.342 5.616 1.306 1.00 0.00 N ATOM 48 CA GLN A 4 -5.724 5.916 2.573 1.00 0.00 C ATOM 49 C GLN A 4 -4.458 6.661 2.330 1.00 0.00 C ATOM 50 O GLN A 4 -3.930 6.668 1.200 1.00 0.00 O ATOM 51 CB GLN A 4 -5.426 4.616 3.323 1.00 0.00 C ATOM 52 CG GLN A 4 -4.289 3.798 2.724 1.00 0.00 C ATOM 53 CD GLN A 4 -4.124 2.463 3.365 1.00 0.00 C ATOM 54 OE1 GLN A 4 -3.373 2.269 4.326 1.00 0.00 O ATOM 55 NE2 GLN A 4 -4.794 1.535 2.828 1.00 0.00 N ATOM 0 H GLN A 4 -5.799 4.996 0.705 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.397 6.525 3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.181 4.854 4.358 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.328 4.005 3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.471 3.662 1.658 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.358 4.357 2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.403 1.738 2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.726 0.583 3.187 1.00 0.00 H new ATOM 64 N GLU A 5 -3.970 7.272 3.364 1.00 0.00 N ATOM 65 CA GLU A 5 -2.728 7.972 3.326 1.00 0.00 C ATOM 66 C GLU A 5 -1.573 7.032 3.128 1.00 0.00 C ATOM 67 O GLU A 5 -1.723 5.801 3.149 1.00 0.00 O ATOM 68 CB GLU A 5 -2.569 8.780 4.578 1.00 0.00 C ATOM 69 CG GLU A 5 -3.499 9.937 4.594 1.00 0.00 C ATOM 70 CD GLU A 5 -3.077 11.013 3.642 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.089 11.740 3.937 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.674 11.126 2.556 1.00 0.00 O ATOM 0 H GLU A 5 -4.433 7.298 4.273 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.733 8.648 2.471 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.755 8.149 5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.541 9.135 4.656 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.502 9.598 4.336 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.550 10.346 5.603 1.00 0.00 H new ATOM 79 N LYS A 6 -0.439 7.592 2.959 1.00 0.00 N ATOM 80 CA LYS A 6 0.709 6.805 2.628 1.00 0.00 C ATOM 81 C LYS A 6 1.228 6.002 3.814 1.00 0.00 C ATOM 82 O LYS A 6 1.373 4.781 3.733 1.00 0.00 O ATOM 83 CB LYS A 6 1.791 7.654 1.924 1.00 0.00 C ATOM 84 CG LYS A 6 2.541 8.656 2.758 1.00 0.00 C ATOM 85 CD LYS A 6 3.102 9.753 1.874 1.00 0.00 C ATOM 86 CE LYS A 6 4.010 10.713 2.570 1.00 0.00 C ATOM 87 NZ LYS A 6 4.417 11.824 1.690 1.00 0.00 N ATOM 0 H LYS A 6 -0.268 8.594 3.042 1.00 0.00 H new ATOM 0 HA LYS A 6 0.396 6.055 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.518 6.973 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.316 8.189 1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.877 9.086 3.508 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.350 8.161 3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.646 9.293 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.272 10.310 1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.508 11.113 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.897 10.185 2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.046 12.467 2.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.919 11.445 0.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.573 12.345 1.375 1.00 0.00 H new ATOM 101 N TRP A 7 1.374 6.650 4.925 1.00 0.00 N ATOM 102 CA TRP A 7 1.974 6.049 6.097 1.00 0.00 C ATOM 103 C TRP A 7 0.980 5.231 6.917 1.00 0.00 C ATOM 104 O TRP A 7 1.218 4.991 8.107 1.00 0.00 O ATOM 105 CB TRP A 7 2.570 7.146 6.973 1.00 0.00 C ATOM 106 CG TRP A 7 3.603 7.975 6.286 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.454 9.241 5.805 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.942 7.590 5.965 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.620 9.668 5.254 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.544 8.687 5.335 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.693 6.435 6.159 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.851 8.669 4.900 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.997 6.418 5.715 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.559 7.530 5.096 1.00 0.00 C ATOM 0 H TRP A 7 1.082 7.618 5.057 1.00 0.00 H new ATOM 0 HA TRP A 7 2.747 5.363 5.751 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.767 7.797 7.319 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.014 6.690 7.858 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.543 9.820 5.854 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.774 10.588 4.842 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.264 5.572 6.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.294 9.529 4.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.593 5.527 5.850 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.585 7.484 4.763 1.00 0.00 H new ATOM 125 N GLU A 8 -0.097 4.768 6.303 1.00 0.00 N ATOM 126 CA GLU A 8 -1.122 4.066 7.074 1.00 0.00 C ATOM 127 C GLU A 8 -0.793 2.584 7.270 1.00 0.00 C ATOM 128 O GLU A 8 0.099 2.221 8.060 1.00 0.00 O ATOM 129 CB GLU A 8 -2.520 4.228 6.486 1.00 0.00 C ATOM 130 CG GLU A 8 -2.966 5.643 6.262 1.00 0.00 C ATOM 131 CD GLU A 8 -2.963 6.490 7.517 1.00 0.00 C ATOM 132 OE1 GLU A 8 -1.929 7.093 7.839 1.00 0.00 O ATOM 133 OE2 GLU A 8 -4.015 6.593 8.186 1.00 0.00 O ATOM 0 H GLU A 8 -0.286 4.859 5.305 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.121 4.543 8.054 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.559 3.698 5.534 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.234 3.741 7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.315 6.106 5.521 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.972 5.635 5.843 1.00 0.00 H new ATOM 140 N TYR A 9 -1.498 1.731 6.554 1.00 0.00 N ATOM 141 CA TYR A 9 -1.281 0.317 6.650 1.00 0.00 C ATOM 142 C TYR A 9 -0.629 -0.190 5.413 1.00 0.00 C ATOM 143 O TYR A 9 0.496 -0.658 5.461 1.00 0.00 O ATOM 144 CB TYR A 9 -2.596 -0.440 6.866 1.00 0.00 C ATOM 145 CG TYR A 9 -3.280 -0.139 8.166 1.00 0.00 C ATOM 146 CD1 TYR A 9 -2.975 -0.857 9.308 1.00 0.00 C ATOM 147 CD2 TYR A 9 -4.232 0.858 8.255 1.00 0.00 C ATOM 148 CE1 TYR A 9 -3.598 -0.589 10.501 1.00 0.00 C ATOM 149 CE2 TYR A 9 -4.856 1.132 9.443 1.00 0.00 C ATOM 150 CZ TYR A 9 -4.539 0.408 10.562 1.00 0.00 C ATOM 151 OH TYR A 9 -5.166 0.680 11.747 1.00 0.00 O ATOM 0 H TYR A 9 -2.229 2.004 5.897 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.633 0.145 7.510 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.276 -0.202 6.048 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.397 -1.510 6.814 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.234 -1.642 9.260 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.488 1.430 7.375 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.350 -1.158 11.385 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.596 1.917 9.498 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.803 1.414 11.619 1.00 0.00 H new ATOM 161 N CYS A 10 -1.315 -0.003 4.293 1.00 0.00 N ATOM 162 CA CYS A 10 -0.917 -0.558 3.006 1.00 0.00 C ATOM 163 C CYS A 10 -0.886 -2.089 3.094 1.00 0.00 C ATOM 164 O CYS A 10 0.089 -2.686 3.568 1.00 0.00 O ATOM 165 CB CYS A 10 0.438 -0.012 2.506 1.00 0.00 C ATOM 166 SG CYS A 10 0.875 -0.607 0.829 1.00 0.00 S ATOM 0 H CYS A 10 -2.174 0.545 4.252 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.660 -0.245 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.405 1.077 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.222 -0.305 3.205 1.00 0.00 H new ATOM 322 N CYS A 20 -3.560 2.734 -0.975 1.00 0.00 N ATOM 323 CA CYS A 20 -3.161 4.051 -0.626 1.00 0.00 C ATOM 324 C CYS A 20 -3.389 4.950 -1.802 1.00 0.00 C ATOM 325 O CYS A 20 -3.336 4.505 -2.951 1.00 0.00 O ATOM 326 CB CYS A 20 -1.713 4.110 -0.122 1.00 0.00 C ATOM 327 SG CYS A 20 -0.455 3.479 -1.276 1.00 0.00 S ATOM 0 HA CYS A 20 -3.769 4.395 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.473 5.145 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.646 3.543 0.806 1.00 0.00 H new ATOM 332 N CYS A 21 -3.721 6.166 -1.503 1.00 0.00 N ATOM 333 CA CYS A 21 -4.002 7.216 -2.488 1.00 0.00 C ATOM 334 C CYS A 21 -2.972 7.307 -3.637 1.00 0.00 C ATOM 335 O CYS A 21 -1.816 6.891 -3.493 1.00 0.00 O ATOM 336 CB CYS A 21 -4.153 8.546 -1.765 1.00 0.00 C ATOM 337 SG CYS A 21 -5.592 8.593 -0.662 1.00 0.00 S ATOM 0 H CYS A 21 -3.813 6.487 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.935 6.949 -2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.251 8.743 -1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.240 9.346 -2.501 1.00 0.00 H new ATOM 342 N PRO A 22 -3.404 7.811 -4.808 1.00 0.00 N ATOM 343 CA PRO A 22 -2.546 7.937 -5.985 1.00 0.00 C ATOM 344 C PRO A 22 -1.351 8.861 -5.738 1.00 0.00 C ATOM 345 O PRO A 22 -1.450 9.847 -4.994 1.00 0.00 O ATOM 346 CB PRO A 22 -3.474 8.522 -7.060 1.00 0.00 C ATOM 347 CG PRO A 22 -4.606 9.128 -6.309 1.00 0.00 C ATOM 348 CD PRO A 22 -4.770 8.297 -5.079 1.00 0.00 C ATOM 0 HA PRO A 22 -2.109 6.980 -6.269 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.957 9.268 -7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.824 7.747 -7.742 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.395 10.166 -6.054 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.517 9.126 -6.907 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.160 8.884 -4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.465 7.473 -5.241 1.00 0.00 H new ATOM 356 N GLY A 23 -0.232 8.526 -6.338 1.00 0.00 N ATOM 357 CA GLY A 23 0.969 9.308 -6.170 1.00 0.00 C ATOM 358 C GLY A 23 1.846 8.757 -5.073 1.00 0.00 C ATOM 359 O GLY A 23 2.854 9.371 -4.684 1.00 0.00 O ATOM 0 H GLY A 23 -0.129 7.715 -6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.526 9.325 -7.107 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.702 10.339 -5.939 1.00 0.00 H new ATOM 363 N LEU A 24 1.483 7.602 -4.571 1.00 0.00 N ATOM 364 CA LEU A 24 2.216 6.986 -3.499 1.00 0.00 C ATOM 365 C LEU A 24 2.669 5.623 -3.933 1.00 0.00 C ATOM 366 O LEU A 24 2.060 5.008 -4.809 1.00 0.00 O ATOM 367 CB LEU A 24 1.341 6.828 -2.263 1.00 0.00 C ATOM 368 CG LEU A 24 0.555 8.063 -1.822 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.417 7.686 -0.745 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.486 9.169 -1.346 1.00 0.00 C ATOM 0 H LEU A 24 0.676 7.068 -4.893 1.00 0.00 H new ATOM 0 HA LEU A 24 3.068 7.621 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.633 6.020 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.975 6.513 -1.434 1.00 0.00 H new ATOM 0 HG LEU A 24 0.004 8.447 -2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.975 8.569 -0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.109 6.935 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.125 7.280 0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.897 10.033 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.073 8.811 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.155 9.455 -2.157 1.00 0.00 H new ATOM 382 N ILE A 25 3.716 5.163 -3.342 1.00 0.00 N ATOM 383 CA ILE A 25 4.238 3.858 -3.612 1.00 0.00 C ATOM 384 C ILE A 25 4.463 3.134 -2.306 1.00 0.00 C ATOM 385 O ILE A 25 4.924 3.738 -1.335 1.00 0.00 O ATOM 386 CB ILE A 25 5.571 3.881 -4.435 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.667 4.795 -3.798 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.320 4.245 -5.896 1.00 0.00 C ATOM 389 CD1 ILE A 25 6.484 6.303 -3.969 1.00 0.00 C ATOM 0 H ILE A 25 4.246 5.687 -2.646 1.00 0.00 H new ATOM 0 HA ILE A 25 3.501 3.339 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 25 5.965 2.865 -4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.715 4.576 -2.731 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.631 4.518 -4.224 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.266 4.252 -6.437 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.651 3.511 -6.344 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.864 5.233 -5.951 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.308 6.827 -3.484 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.472 6.550 -5.031 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.542 6.609 -3.515 1.00 0.00 H new ATOM 401 N CYS A 26 4.097 1.886 -2.254 1.00 0.00 N ATOM 402 CA CYS A 26 4.299 1.092 -1.067 1.00 0.00 C ATOM 403 C CYS A 26 5.687 0.499 -1.157 1.00 0.00 C ATOM 404 O CYS A 26 5.995 -0.245 -2.096 1.00 0.00 O ATOM 405 CB CYS A 26 3.219 0.014 -0.960 1.00 0.00 C ATOM 406 SG CYS A 26 2.905 -0.591 0.737 1.00 0.00 S ATOM 0 H CYS A 26 3.653 1.388 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 26 4.219 1.699 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.289 0.410 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.506 -0.832 -1.585 1.00 0.00 H new ATOM 411 N GLY A 27 6.539 0.884 -0.239 1.00 0.00 N ATOM 412 CA GLY A 27 7.918 0.490 -0.320 1.00 0.00 C ATOM 413 C GLY A 27 8.508 0.065 0.998 1.00 0.00 C ATOM 414 O GLY A 27 8.765 -1.121 1.199 1.00 0.00 O ATOM 0 H GLY A 27 6.302 1.465 0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.010 -0.332 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.501 1.321 -0.717 1.00 0.00 H new ATOM 418 N PRO A 28 8.753 1.020 1.925 1.00 0.00 N ATOM 419 CA PRO A 28 9.375 0.744 3.235 1.00 0.00 C ATOM 420 C PRO A 28 8.662 -0.343 4.039 1.00 0.00 C ATOM 421 O PRO A 28 9.305 -1.210 4.639 1.00 0.00 O ATOM 422 CB PRO A 28 9.280 2.091 3.976 1.00 0.00 C ATOM 423 CG PRO A 28 8.349 2.932 3.171 1.00 0.00 C ATOM 424 CD PRO A 28 8.493 2.462 1.762 1.00 0.00 C ATOM 0 HA PRO A 28 10.391 0.369 3.107 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.905 1.954 4.990 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.260 2.562 4.059 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.322 2.820 3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.601 3.989 3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.591 2.647 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.312 2.966 1.249 1.00 0.00 H new ATOM 432 N PHE A 29 7.349 -0.319 3.981 1.00 0.00 N ATOM 433 CA PHE A 29 6.474 -1.181 4.740 1.00 0.00 C ATOM 434 C PHE A 29 5.073 -0.690 4.474 1.00 0.00 C ATOM 435 O PHE A 29 4.090 -1.444 4.495 1.00 0.00 O ATOM 436 CB PHE A 29 6.781 -1.051 6.233 1.00 0.00 C ATOM 437 CG PHE A 29 6.051 -2.008 7.095 1.00 0.00 C ATOM 438 CD1 PHE A 29 6.207 -3.355 6.906 1.00 0.00 C ATOM 439 CD2 PHE A 29 5.216 -1.559 8.091 1.00 0.00 C ATOM 440 CE1 PHE A 29 5.541 -4.263 7.702 1.00 0.00 C ATOM 441 CE2 PHE A 29 4.542 -2.452 8.900 1.00 0.00 C ATOM 442 CZ PHE A 29 4.706 -3.811 8.704 1.00 0.00 C ATOM 0 H PHE A 29 6.842 0.329 3.378 1.00 0.00 H new ATOM 0 HA PHE A 29 6.601 -2.226 4.456 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.852 -1.189 6.384 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.542 -0.037 6.553 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.860 -3.711 6.123 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.086 -0.498 8.242 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.672 -5.323 7.542 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.890 -2.091 9.682 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.183 -4.516 9.333 1.00 0.00 H new ATOM 452 N VAL A 30 5.012 0.594 4.224 1.00 0.00 N ATOM 453 CA VAL A 30 3.806 1.301 3.927 1.00 0.00 C ATOM 454 C VAL A 30 4.039 2.122 2.677 1.00 0.00 C ATOM 455 O VAL A 30 5.105 1.997 2.032 1.00 0.00 O ATOM 456 CB VAL A 30 3.399 2.249 5.104 1.00 0.00 C ATOM 457 CG1 VAL A 30 2.980 1.455 6.323 1.00 0.00 C ATOM 458 CG2 VAL A 30 4.550 3.172 5.474 1.00 0.00 C ATOM 0 H VAL A 30 5.838 1.193 4.224 1.00 0.00 H new ATOM 0 HA VAL A 30 2.997 0.585 3.780 1.00 0.00 H new ATOM 0 HB VAL A 30 2.553 2.847 4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.703 2.139 7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.126 0.826 6.071 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.809 0.828 6.651 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.246 3.822 6.294 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.409 2.576 5.783 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.821 3.780 4.611 1.00 0.00 H new ATOM 468 N CYS A 31 3.092 2.938 2.344 1.00 0.00 N ATOM 469 CA CYS A 31 3.191 3.812 1.227 1.00 0.00 C ATOM 470 C CYS A 31 3.953 5.057 1.624 1.00 0.00 C ATOM 471 O CYS A 31 4.145 5.342 2.808 1.00 0.00 O ATOM 472 CB CYS A 31 1.795 4.130 0.691 1.00 0.00 C ATOM 473 SG CYS A 31 0.947 2.690 -0.040 1.00 0.00 S ATOM 0 H CYS A 31 2.211 3.015 2.853 1.00 0.00 H new ATOM 0 HA CYS A 31 3.745 3.331 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.185 4.527 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.874 4.915 -0.061 1.00 0.00 H new ATOM 478 N VAL A 32 4.389 5.775 0.655 1.00 0.00 N ATOM 479 CA VAL A 32 5.177 6.955 0.840 1.00 0.00 C ATOM 480 C VAL A 32 5.217 7.698 -0.476 1.00 0.00 C ATOM 481 O VAL A 32 4.614 7.214 -1.455 1.00 0.00 O ATOM 482 CB VAL A 32 6.623 6.622 1.307 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.365 5.763 0.284 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.393 7.890 1.609 1.00 0.00 C ATOM 0 H VAL A 32 4.205 5.557 -0.324 1.00 0.00 H new ATOM 0 HA VAL A 32 4.724 7.566 1.621 1.00 0.00 H new ATOM 0 HB VAL A 32 6.546 6.039 2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.371 5.552 0.647 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.828 4.826 0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.426 6.297 -0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.402 7.635 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.446 8.506 0.711 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.886 8.444 2.400 1.00 0.00 H new