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 X(o=0,f=-0.47) 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 -9.460 6.482 -0.903 1.00 0.00 N ATOM 38 CA CYS A 3 -8.189 5.869 -0.700 1.00 0.00 C ATOM 39 C CYS A 3 -7.653 6.216 0.675 1.00 0.00 C ATOM 40 O CYS A 3 -8.319 6.923 1.441 1.00 0.00 O ATOM 41 CB CYS A 3 -7.241 6.285 -1.823 1.00 0.00 C ATOM 42 SG CYS A 3 -7.185 8.090 -2.132 1.00 0.00 S ATOM 0 HA CYS A 3 -8.285 4.784 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.236 5.938 -1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.541 5.780 -2.741 1.00 0.00 H new ATOM 47 N GLN A 4 -6.498 5.711 1.003 1.00 0.00 N ATOM 48 CA GLN A 4 -5.941 5.932 2.305 1.00 0.00 C ATOM 49 C GLN A 4 -4.646 6.683 2.200 1.00 0.00 C ATOM 50 O GLN A 4 -4.061 6.814 1.100 1.00 0.00 O ATOM 51 CB GLN A 4 -5.729 4.595 3.023 1.00 0.00 C ATOM 52 CG GLN A 4 -4.541 3.779 2.536 1.00 0.00 C ATOM 53 CD GLN A 4 -4.417 2.440 3.222 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.827 2.260 4.370 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.820 1.503 2.546 1.00 0.00 N ATOM 0 H GLN A 4 -5.922 5.141 0.383 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.640 6.533 2.887 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.604 4.789 4.088 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.632 3.994 2.912 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.633 3.622 1.461 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.626 4.349 2.698 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.493 1.688 1.597 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.678 0.584 2.964 1.00 0.00 H new ATOM 64 N GLU A 5 -4.209 7.153 3.330 1.00 0.00 N ATOM 65 CA GLU A 5 -2.990 7.870 3.483 1.00 0.00 C ATOM 66 C GLU A 5 -1.794 7.026 3.211 1.00 0.00 C ATOM 67 O GLU A 5 -1.867 5.791 3.155 1.00 0.00 O ATOM 68 CB GLU A 5 -2.938 8.460 4.857 1.00 0.00 C ATOM 69 CG GLU A 5 -3.867 9.606 4.971 1.00 0.00 C ATOM 70 CD GLU A 5 -3.398 10.807 4.213 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.402 11.432 4.619 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.006 11.139 3.174 1.00 0.00 O ATOM 0 H GLU A 5 -4.719 7.039 4.206 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.968 8.669 2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.198 7.700 5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.922 8.786 5.080 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.849 9.310 4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.986 9.869 6.022 1.00 0.00 H new ATOM 79 N LYS A 6 -0.695 7.682 3.059 1.00 0.00 N ATOM 80 CA LYS A 6 0.497 7.005 2.683 1.00 0.00 C ATOM 81 C LYS A 6 1.103 6.280 3.871 1.00 0.00 C ATOM 82 O LYS A 6 1.376 5.095 3.805 1.00 0.00 O ATOM 83 CB LYS A 6 1.482 7.948 1.937 1.00 0.00 C ATOM 84 CG LYS A 6 2.408 8.812 2.751 1.00 0.00 C ATOM 85 CD LYS A 6 2.851 10.030 1.944 1.00 0.00 C ATOM 86 CE LYS A 6 4.092 10.653 2.486 1.00 0.00 C ATOM 87 NZ LYS A 6 4.478 11.885 1.779 1.00 0.00 N ATOM 0 H LYS A 6 -0.597 8.689 3.190 1.00 0.00 H new ATOM 0 HA LYS A 6 0.248 6.231 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.096 7.332 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.892 8.605 1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.905 9.136 3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.280 8.234 3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.019 9.734 0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.050 10.769 1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.946 10.878 3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.909 9.934 2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.347 12.270 2.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.647 11.671 0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.714 12.586 1.860 1.00 0.00 H new ATOM 101 N TRP A 7 1.178 6.946 4.984 1.00 0.00 N ATOM 102 CA TRP A 7 1.820 6.382 6.164 1.00 0.00 C ATOM 103 C TRP A 7 0.937 5.371 6.915 1.00 0.00 C ATOM 104 O TRP A 7 1.142 5.126 8.109 1.00 0.00 O ATOM 105 CB TRP A 7 2.276 7.500 7.096 1.00 0.00 C ATOM 106 CG TRP A 7 3.278 8.417 6.465 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.059 9.674 6.009 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.647 8.130 6.178 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.209 10.202 5.505 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.196 9.277 5.586 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.462 7.026 6.374 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.520 9.351 5.189 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.776 7.098 5.971 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.292 8.251 5.387 1.00 0.00 C ATOM 0 H TRP A 7 0.805 7.886 5.114 1.00 0.00 H new ATOM 0 HA TRP A 7 2.687 5.822 5.814 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.408 8.080 7.410 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.709 7.062 7.995 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.108 10.185 6.041 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.311 11.144 5.127 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.074 6.129 6.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.923 10.247 4.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.420 6.242 6.111 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.329 8.272 5.085 1.00 0.00 H new ATOM 125 N GLU A 8 -0.006 4.767 6.225 1.00 0.00 N ATOM 126 CA GLU A 8 -0.859 3.762 6.809 1.00 0.00 C ATOM 127 C GLU A 8 -0.150 2.427 6.758 1.00 0.00 C ATOM 128 O GLU A 8 0.982 2.345 6.288 1.00 0.00 O ATOM 129 CB GLU A 8 -2.198 3.699 6.086 1.00 0.00 C ATOM 130 CG GLU A 8 -3.074 4.916 6.316 1.00 0.00 C ATOM 131 CD GLU A 8 -3.532 5.039 7.754 1.00 0.00 C ATOM 132 OE1 GLU A 8 -2.771 5.532 8.611 1.00 0.00 O ATOM 133 OE2 GLU A 8 -4.657 4.609 8.062 1.00 0.00 O ATOM 0 H GLU A 8 -0.201 4.961 5.243 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.065 4.020 7.848 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.018 3.589 5.017 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.735 2.809 6.412 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.523 5.814 6.036 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.946 4.860 5.664 1.00 0.00 H new ATOM 140 N TYR A 9 -0.812 1.380 7.187 1.00 0.00 N ATOM 141 CA TYR A 9 -0.177 0.073 7.223 1.00 0.00 C ATOM 142 C TYR A 9 -0.008 -0.531 5.838 1.00 0.00 C ATOM 143 O TYR A 9 0.779 -1.455 5.667 1.00 0.00 O ATOM 144 CB TYR A 9 -0.891 -0.890 8.180 1.00 0.00 C ATOM 145 CG TYR A 9 -0.684 -0.556 9.643 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.486 0.366 10.296 1.00 0.00 C ATOM 147 CD2 TYR A 9 0.333 -1.162 10.368 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.279 0.676 11.620 1.00 0.00 C ATOM 149 CE2 TYR A 9 0.542 -0.861 11.694 1.00 0.00 C ATOM 150 CZ TYR A 9 -0.266 0.059 12.314 1.00 0.00 C ATOM 151 OH TYR A 9 -0.049 0.374 13.632 1.00 0.00 O ATOM 0 H TYR A 9 -1.778 1.399 7.514 1.00 0.00 H new ATOM 0 HA TYR A 9 0.826 0.233 7.618 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.959 -0.881 7.961 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.536 -1.904 7.994 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.287 0.849 9.756 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.973 -1.884 9.882 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.910 1.401 12.112 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.336 -1.345 12.243 1.00 0.00 H new ATOM 0 HH TYR A 9 0.704 -0.152 13.974 1.00 0.00 H new ATOM 161 N CYS A 10 -0.763 -0.009 4.860 1.00 0.00 N ATOM 162 CA CYS A 10 -0.681 -0.447 3.457 1.00 0.00 C ATOM 163 C CYS A 10 -1.082 -1.931 3.358 1.00 0.00 C ATOM 164 O CYS A 10 -0.652 -2.665 2.483 1.00 0.00 O ATOM 165 CB CYS A 10 0.758 -0.178 2.898 1.00 0.00 C ATOM 166 SG CYS A 10 1.015 -0.610 1.124 1.00 0.00 S ATOM 0 H CYS A 10 -1.449 0.729 5.019 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.377 0.124 2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.990 0.878 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.473 -0.741 3.498 1.00 0.00 H new ATOM 322 N CYS A 20 -3.722 2.825 -0.766 1.00 0.00 N ATOM 323 CA CYS A 20 -3.132 4.143 -0.651 1.00 0.00 C ATOM 324 C CYS A 20 -3.474 4.987 -1.875 1.00 0.00 C ATOM 325 O CYS A 20 -3.560 4.470 -2.999 1.00 0.00 O ATOM 326 CB CYS A 20 -1.614 4.055 -0.479 1.00 0.00 C ATOM 327 SG CYS A 20 -1.057 3.025 0.923 1.00 0.00 S ATOM 0 HA CYS A 20 -3.548 4.621 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.181 3.658 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.219 5.063 -0.350 1.00 0.00 H new ATOM 332 N CYS A 21 -3.713 6.252 -1.638 1.00 0.00 N ATOM 333 CA CYS A 21 -4.024 7.224 -2.686 1.00 0.00 C ATOM 334 C CYS A 21 -2.973 7.251 -3.816 1.00 0.00 C ATOM 335 O CYS A 21 -1.824 6.818 -3.629 1.00 0.00 O ATOM 336 CB CYS A 21 -4.195 8.605 -2.059 1.00 0.00 C ATOM 337 SG CYS A 21 -5.654 8.749 -0.975 1.00 0.00 S ATOM 0 H CYS A 21 -3.700 6.654 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.957 6.916 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.301 8.845 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.270 9.347 -2.854 1.00 0.00 H new ATOM 342 N PRO A 22 -3.370 7.722 -5.018 1.00 0.00 N ATOM 343 CA PRO A 22 -2.477 7.802 -6.169 1.00 0.00 C ATOM 344 C PRO A 22 -1.298 8.728 -5.896 1.00 0.00 C ATOM 345 O PRO A 22 -1.433 9.727 -5.189 1.00 0.00 O ATOM 346 CB PRO A 22 -3.365 8.379 -7.282 1.00 0.00 C ATOM 347 CG PRO A 22 -4.478 9.053 -6.566 1.00 0.00 C ATOM 348 CD PRO A 22 -4.719 8.225 -5.346 1.00 0.00 C ATOM 0 HA PRO A 22 -2.043 6.835 -6.423 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.812 9.082 -7.905 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.736 7.593 -7.940 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.213 10.076 -6.301 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.371 9.106 -7.188 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.139 8.817 -4.532 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.417 7.411 -5.541 1.00 0.00 H new ATOM 356 N GLY A 23 -0.154 8.381 -6.419 1.00 0.00 N ATOM 357 CA GLY A 23 1.025 9.183 -6.229 1.00 0.00 C ATOM 358 C GLY A 23 1.869 8.667 -5.099 1.00 0.00 C ATOM 359 O GLY A 23 2.950 9.202 -4.812 1.00 0.00 O ATOM 0 H GLY A 23 -0.012 7.543 -6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.612 9.192 -7.148 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.735 10.214 -6.026 1.00 0.00 H new ATOM 363 N LEU A 24 1.383 7.647 -4.440 1.00 0.00 N ATOM 364 CA LEU A 24 2.101 7.067 -3.350 1.00 0.00 C ATOM 365 C LEU A 24 2.546 5.706 -3.759 1.00 0.00 C ATOM 366 O LEU A 24 1.939 5.077 -4.633 1.00 0.00 O ATOM 367 CB LEU A 24 1.219 6.940 -2.113 1.00 0.00 C ATOM 368 CG LEU A 24 0.373 8.173 -1.772 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.637 7.828 -0.714 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.252 9.338 -1.324 1.00 0.00 C ATOM 0 H LEU A 24 0.488 7.204 -4.646 1.00 0.00 H new ATOM 0 HA LEU A 24 2.948 7.707 -3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.551 6.090 -2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.855 6.710 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.156 8.487 -2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.233 8.710 -0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.290 7.036 -1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.121 7.488 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.625 10.198 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.817 9.048 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.943 9.601 -2.125 1.00 0.00 H new ATOM 382 N ILE A 25 3.575 5.263 -3.155 1.00 0.00 N ATOM 383 CA ILE A 25 4.098 3.955 -3.403 1.00 0.00 C ATOM 384 C ILE A 25 4.319 3.246 -2.108 1.00 0.00 C ATOM 385 O ILE A 25 4.640 3.876 -1.102 1.00 0.00 O ATOM 386 CB ILE A 25 5.387 3.963 -4.294 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.381 5.077 -3.902 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.035 4.048 -5.768 1.00 0.00 C ATOM 389 CD1 ILE A 25 7.181 4.837 -2.636 1.00 0.00 C ATOM 0 H ILE A 25 4.097 5.797 -2.460 1.00 0.00 H new ATOM 0 HA ILE A 25 3.355 3.409 -3.983 1.00 0.00 H new ATOM 0 HB ILE A 25 5.891 3.014 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.078 5.222 -4.727 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.826 6.008 -3.787 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.950 4.052 -6.361 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.425 3.188 -6.047 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.477 4.965 -5.956 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.845 5.683 -2.459 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.501 4.727 -1.791 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.773 3.928 -2.746 1.00 0.00 H new ATOM 401 N CYS A 26 4.102 1.983 -2.102 1.00 0.00 N ATOM 402 CA CYS A 26 4.289 1.213 -0.916 1.00 0.00 C ATOM 403 C CYS A 26 5.687 0.642 -0.960 1.00 0.00 C ATOM 404 O CYS A 26 5.957 -0.328 -1.676 1.00 0.00 O ATOM 405 CB CYS A 26 3.222 0.122 -0.814 1.00 0.00 C ATOM 406 SG CYS A 26 3.035 -0.614 0.845 1.00 0.00 S ATOM 0 H CYS A 26 3.790 1.449 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 26 4.181 1.832 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.264 0.541 -1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.464 -0.670 -1.522 1.00 0.00 H new ATOM 411 N GLY A 27 6.587 1.288 -0.259 1.00 0.00 N ATOM 412 CA GLY A 27 7.971 0.906 -0.306 1.00 0.00 C ATOM 413 C GLY A 27 8.334 -0.059 0.789 1.00 0.00 C ATOM 414 O GLY A 27 8.010 -1.248 0.685 1.00 0.00 O ATOM 0 H GLY A 27 6.383 2.080 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.188 0.453 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.594 1.796 -0.224 1.00 0.00 H new ATOM 418 N PRO A 28 8.975 0.428 1.877 1.00 0.00 N ATOM 419 CA PRO A 28 9.438 -0.417 2.998 1.00 0.00 C ATOM 420 C PRO A 28 8.333 -1.310 3.562 1.00 0.00 C ATOM 421 O PRO A 28 8.468 -2.527 3.637 1.00 0.00 O ATOM 422 CB PRO A 28 9.912 0.603 4.059 1.00 0.00 C ATOM 423 CG PRO A 28 9.415 1.934 3.590 1.00 0.00 C ATOM 424 CD PRO A 28 9.324 1.845 2.101 1.00 0.00 C ATOM 0 HA PRO A 28 10.218 -1.109 2.681 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.511 0.360 5.043 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.998 0.600 4.148 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.443 2.162 4.026 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.094 2.731 3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.564 2.516 1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.267 2.110 1.622 1.00 0.00 H new ATOM 432 N PHE A 29 7.235 -0.700 3.880 1.00 0.00 N ATOM 433 CA PHE A 29 6.102 -1.376 4.456 1.00 0.00 C ATOM 434 C PHE A 29 4.911 -0.492 4.262 1.00 0.00 C ATOM 435 O PHE A 29 3.826 -0.944 3.950 1.00 0.00 O ATOM 436 CB PHE A 29 6.339 -1.617 5.960 1.00 0.00 C ATOM 437 CG PHE A 29 5.216 -2.312 6.685 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.166 -1.587 7.225 1.00 0.00 C ATOM 439 CD2 PHE A 29 5.220 -3.679 6.834 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.143 -2.214 7.896 1.00 0.00 C ATOM 441 CE2 PHE A 29 4.199 -4.316 7.510 1.00 0.00 C ATOM 442 CZ PHE A 29 3.157 -3.582 8.041 1.00 0.00 C ATOM 0 H PHE A 29 7.092 0.301 3.746 1.00 0.00 H new ATOM 0 HA PHE A 29 5.947 -2.344 3.979 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.247 -2.209 6.078 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.520 -0.656 6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.151 -0.513 7.117 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.030 -4.260 6.418 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.330 -1.634 8.308 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.215 -5.390 7.624 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.356 -4.080 8.568 1.00 0.00 H new ATOM 452 N VAL A 30 5.147 0.778 4.411 1.00 0.00 N ATOM 453 CA VAL A 30 4.119 1.764 4.311 1.00 0.00 C ATOM 454 C VAL A 30 4.195 2.435 2.960 1.00 0.00 C ATOM 455 O VAL A 30 5.160 2.214 2.187 1.00 0.00 O ATOM 456 CB VAL A 30 4.283 2.843 5.426 1.00 0.00 C ATOM 457 CG1 VAL A 30 4.152 2.220 6.806 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.632 3.552 5.305 1.00 0.00 C ATOM 0 H VAL A 30 6.072 1.160 4.608 1.00 0.00 H new ATOM 0 HA VAL A 30 3.154 1.273 4.432 1.00 0.00 H new ATOM 0 HB VAL A 30 3.488 3.577 5.295 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.270 2.992 7.566 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.169 1.760 6.906 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.923 1.461 6.937 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.722 4.299 6.093 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.436 2.823 5.402 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.701 4.040 4.333 1.00 0.00 H new ATOM 468 N CYS A 31 3.218 3.227 2.673 1.00 0.00 N ATOM 469 CA CYS A 31 3.210 4.014 1.495 1.00 0.00 C ATOM 470 C CYS A 31 3.893 5.326 1.816 1.00 0.00 C ATOM 471 O CYS A 31 4.005 5.716 2.976 1.00 0.00 O ATOM 472 CB CYS A 31 1.773 4.221 0.983 1.00 0.00 C ATOM 473 SG CYS A 31 0.911 2.681 0.512 1.00 0.00 S ATOM 0 H CYS A 31 2.393 3.345 3.261 1.00 0.00 H new ATOM 0 HA CYS A 31 3.748 3.510 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.194 4.725 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.800 4.886 0.120 1.00 0.00 H new ATOM 478 N VAL A 32 4.374 5.969 0.830 1.00 0.00 N ATOM 479 CA VAL A 32 5.080 7.204 0.975 1.00 0.00 C ATOM 480 C VAL A 32 5.231 7.817 -0.398 1.00 0.00 C ATOM 481 O VAL A 32 4.712 7.230 -1.377 1.00 0.00 O ATOM 482 CB VAL A 32 6.480 7.001 1.638 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.342 6.019 0.855 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.195 8.330 1.803 1.00 0.00 C ATOM 0 H VAL A 32 4.293 5.653 -0.136 1.00 0.00 H new ATOM 0 HA VAL A 32 4.516 7.865 1.633 1.00 0.00 H new ATOM 0 HB VAL A 32 6.312 6.572 2.626 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.307 5.907 1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.842 5.051 0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.495 6.395 -0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.168 8.165 2.267 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.333 8.793 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.599 8.988 2.435 1.00 0.00 H new