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= -0.309 K(o=-0.31,f=-0.82) 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 -9.340 6.270 -0.957 1.00 0.00 N ATOM 38 CA CYS A 3 -8.072 5.641 -0.775 1.00 0.00 C ATOM 39 C CYS A 3 -7.538 5.876 0.622 1.00 0.00 C ATOM 40 O CYS A 3 -8.179 6.558 1.446 1.00 0.00 O ATOM 41 CB CYS A 3 -7.119 6.177 -1.832 1.00 0.00 C ATOM 42 SG CYS A 3 -7.048 8.009 -1.899 1.00 0.00 S ATOM 0 HA CYS A 3 -8.175 4.562 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.119 5.790 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.422 5.798 -2.808 1.00 0.00 H new ATOM 47 N GLN A 4 -6.382 5.331 0.901 1.00 0.00 N ATOM 48 CA GLN A 4 -5.799 5.458 2.198 1.00 0.00 C ATOM 49 C GLN A 4 -4.519 6.249 2.104 1.00 0.00 C ATOM 50 O GLN A 4 -3.901 6.340 1.025 1.00 0.00 O ATOM 51 CB GLN A 4 -5.548 4.084 2.807 1.00 0.00 C ATOM 52 CG GLN A 4 -4.337 3.344 2.271 1.00 0.00 C ATOM 53 CD GLN A 4 -4.147 2.008 2.930 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.525 1.802 4.080 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.545 1.098 2.239 1.00 0.00 N ATOM 0 H GLN A 4 -5.827 4.792 0.236 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.491 5.991 2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.434 4.199 3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.431 3.466 2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.446 3.204 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.445 3.952 2.424 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.242 1.298 1.286 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.372 0.179 2.647 1.00 0.00 H new ATOM 64 N GLU A 5 -4.142 6.802 3.207 1.00 0.00 N ATOM 65 CA GLU A 5 -2.979 7.612 3.334 1.00 0.00 C ATOM 66 C GLU A 5 -1.679 6.872 3.162 1.00 0.00 C ATOM 67 O GLU A 5 -1.623 5.639 3.140 1.00 0.00 O ATOM 68 CB GLU A 5 -3.031 8.297 4.653 1.00 0.00 C ATOM 69 CG GLU A 5 -3.952 9.455 4.626 1.00 0.00 C ATOM 70 CD GLU A 5 -3.338 10.598 3.885 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.488 11.299 4.462 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.651 10.795 2.703 1.00 0.00 O ATOM 0 H GLU A 5 -4.658 6.697 4.081 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.992 8.331 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.354 7.591 5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.031 8.632 4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.891 9.169 4.151 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.190 9.761 5.645 1.00 0.00 H new ATOM 79 N LYS A 6 -0.636 7.648 3.048 1.00 0.00 N ATOM 80 CA LYS A 6 0.682 7.122 2.841 1.00 0.00 C ATOM 81 C LYS A 6 1.245 6.499 4.113 1.00 0.00 C ATOM 82 O LYS A 6 1.634 5.339 4.121 1.00 0.00 O ATOM 83 CB LYS A 6 1.623 8.215 2.254 1.00 0.00 C ATOM 84 CG LYS A 6 1.575 9.518 3.010 1.00 0.00 C ATOM 85 CD LYS A 6 2.214 10.713 2.294 1.00 0.00 C ATOM 86 CE LYS A 6 3.711 10.594 2.122 1.00 0.00 C ATOM 87 NZ LYS A 6 4.297 11.837 1.588 1.00 0.00 N ATOM 0 H LYS A 6 -0.678 8.666 3.096 1.00 0.00 H new ATOM 0 HA LYS A 6 0.615 6.318 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.647 7.841 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.351 8.397 1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.533 9.758 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.073 9.381 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.753 10.825 1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.994 11.621 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.170 10.358 3.082 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.936 9.767 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.325 11.719 1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.876 12.049 0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.104 12.621 2.243 1.00 0.00 H new ATOM 101 N TRP A 7 1.174 7.219 5.196 1.00 0.00 N ATOM 102 CA TRP A 7 1.756 6.765 6.450 1.00 0.00 C ATOM 103 C TRP A 7 0.844 5.834 7.252 1.00 0.00 C ATOM 104 O TRP A 7 0.927 5.782 8.487 1.00 0.00 O ATOM 105 CB TRP A 7 2.231 7.955 7.280 1.00 0.00 C ATOM 106 CG TRP A 7 3.268 8.765 6.562 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.137 10.035 6.102 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.581 8.338 6.175 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.289 10.428 5.476 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.185 9.414 5.514 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.309 7.161 6.333 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.466 9.351 5.014 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.591 7.106 5.826 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.154 8.193 5.178 1.00 0.00 C ATOM 0 H TRP A 7 0.718 8.130 5.247 1.00 0.00 H new ATOM 0 HA TRP A 7 2.621 6.155 6.190 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.379 8.590 7.523 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.641 7.597 8.224 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.253 10.646 6.214 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.447 11.340 5.049 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.879 6.310 6.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.909 10.196 4.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.166 6.199 5.936 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.161 8.117 4.795 1.00 0.00 H new ATOM 125 N GLU A 8 0.018 5.076 6.563 1.00 0.00 N ATOM 126 CA GLU A 8 -0.829 4.084 7.204 1.00 0.00 C ATOM 127 C GLU A 8 -0.003 2.804 7.390 1.00 0.00 C ATOM 128 O GLU A 8 1.217 2.865 7.523 1.00 0.00 O ATOM 129 CB GLU A 8 -2.057 3.806 6.338 1.00 0.00 C ATOM 130 CG GLU A 8 -2.964 4.999 6.139 1.00 0.00 C ATOM 131 CD GLU A 8 -3.511 5.549 7.434 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.314 4.852 8.100 1.00 0.00 O ATOM 133 OE2 GLU A 8 -3.191 6.709 7.788 1.00 0.00 O ATOM 0 H GLU A 8 -0.088 5.126 5.550 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.175 4.448 8.171 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.726 3.450 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.632 3.000 6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.413 5.784 5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.794 4.713 5.493 1.00 0.00 H new ATOM 140 N TYR A 9 -0.643 1.667 7.434 1.00 0.00 N ATOM 141 CA TYR A 9 0.090 0.413 7.502 1.00 0.00 C ATOM 142 C TYR A 9 0.221 -0.180 6.119 1.00 0.00 C ATOM 143 O TYR A 9 1.026 -1.082 5.891 1.00 0.00 O ATOM 144 CB TYR A 9 -0.567 -0.571 8.474 1.00 0.00 C ATOM 145 CG TYR A 9 -0.449 -0.139 9.914 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.331 0.776 10.462 1.00 0.00 C ATOM 147 CD2 TYR A 9 0.563 -0.635 10.721 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.211 1.184 11.766 1.00 0.00 C ATOM 149 CE2 TYR A 9 0.686 -0.235 12.029 1.00 0.00 C ATOM 150 CZ TYR A 9 -0.203 0.677 12.545 1.00 0.00 C ATOM 151 OH TYR A 9 -0.076 1.084 13.842 1.00 0.00 O ATOM 0 H TYR A 9 -1.659 1.573 7.425 1.00 0.00 H new ATOM 0 HA TYR A 9 1.089 0.617 7.888 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.621 -0.679 8.217 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.108 -1.553 8.355 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.128 1.176 9.852 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.266 -1.347 10.315 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.907 1.901 12.177 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.476 -0.634 12.648 1.00 0.00 H new ATOM 0 HH TYR A 9 0.688 0.629 14.254 1.00 0.00 H new ATOM 161 N CYS A 10 -0.588 0.356 5.208 1.00 0.00 N ATOM 162 CA CYS A 10 -0.628 -0.011 3.800 1.00 0.00 C ATOM 163 C CYS A 10 -1.280 -1.392 3.592 1.00 0.00 C ATOM 164 O CYS A 10 -1.134 -2.299 4.411 1.00 0.00 O ATOM 165 CB CYS A 10 0.762 0.105 3.139 1.00 0.00 C ATOM 166 SG CYS A 10 0.782 -0.313 1.365 1.00 0.00 S ATOM 0 H CYS A 10 -1.259 1.087 5.443 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.267 0.709 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.128 1.124 3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.457 -0.551 3.663 1.00 0.00 H new ATOM 322 N CYS A 20 -3.029 2.615 -2.014 1.00 0.00 N ATOM 323 CA CYS A 20 -3.017 3.834 -1.242 1.00 0.00 C ATOM 324 C CYS A 20 -3.554 4.891 -2.161 1.00 0.00 C ATOM 325 O CYS A 20 -3.989 4.565 -3.264 1.00 0.00 O ATOM 326 CB CYS A 20 -1.594 4.220 -0.743 1.00 0.00 C ATOM 327 SG CYS A 20 -0.934 3.225 0.650 1.00 0.00 S ATOM 0 HA CYS A 20 -3.615 3.716 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.902 4.139 -1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.608 5.267 -0.441 1.00 0.00 H new ATOM 332 N CYS A 21 -3.595 6.107 -1.724 1.00 0.00 N ATOM 333 CA CYS A 21 -3.949 7.209 -2.609 1.00 0.00 C ATOM 334 C CYS A 21 -2.955 7.328 -3.782 1.00 0.00 C ATOM 335 O CYS A 21 -1.799 6.887 -3.670 1.00 0.00 O ATOM 336 CB CYS A 21 -4.064 8.500 -1.816 1.00 0.00 C ATOM 337 SG CYS A 21 -5.490 8.509 -0.693 1.00 0.00 S ATOM 0 H CYS A 21 -3.391 6.380 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.924 7.004 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.151 8.649 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.145 9.339 -2.506 1.00 0.00 H new ATOM 342 N PRO A 22 -3.398 7.874 -4.927 1.00 0.00 N ATOM 343 CA PRO A 22 -2.564 7.974 -6.126 1.00 0.00 C ATOM 344 C PRO A 22 -1.338 8.853 -5.903 1.00 0.00 C ATOM 345 O PRO A 22 -1.412 9.891 -5.231 1.00 0.00 O ATOM 346 CB PRO A 22 -3.494 8.593 -7.176 1.00 0.00 C ATOM 347 CG PRO A 22 -4.566 9.268 -6.393 1.00 0.00 C ATOM 348 CD PRO A 22 -4.740 8.453 -5.148 1.00 0.00 C ATOM 0 HA PRO A 22 -2.168 7.003 -6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.959 9.303 -7.807 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.908 7.830 -7.835 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.287 10.294 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.495 9.315 -6.962 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.056 9.069 -4.306 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.496 7.678 -5.277 1.00 0.00 H new ATOM 356 N GLY A 23 -0.220 8.417 -6.426 1.00 0.00 N ATOM 357 CA GLY A 23 1.006 9.162 -6.289 1.00 0.00 C ATOM 358 C GLY A 23 1.878 8.619 -5.182 1.00 0.00 C ATOM 359 O GLY A 23 3.051 8.990 -5.057 1.00 0.00 O ATOM 0 H GLY A 23 -0.133 7.547 -6.952 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.555 9.133 -7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.774 10.208 -6.088 1.00 0.00 H new ATOM 363 N LEU A 24 1.330 7.734 -4.379 1.00 0.00 N ATOM 364 CA LEU A 24 2.076 7.179 -3.272 1.00 0.00 C ATOM 365 C LEU A 24 2.624 5.839 -3.655 1.00 0.00 C ATOM 366 O LEU A 24 2.110 5.186 -4.553 1.00 0.00 O ATOM 367 CB LEU A 24 1.195 7.015 -2.041 1.00 0.00 C ATOM 368 CG LEU A 24 0.340 8.225 -1.675 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.610 7.881 -0.562 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.211 9.410 -1.299 1.00 0.00 C ATOM 0 H LEU A 24 0.376 7.385 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 24 2.887 7.868 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.536 6.162 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.832 6.772 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.247 8.507 -2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.212 8.755 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.264 7.069 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.044 7.569 0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.578 10.260 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.832 9.148 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.849 9.674 -2.142 1.00 0.00 H new ATOM 382 N ILE A 25 3.650 5.433 -2.992 1.00 0.00 N ATOM 383 CA ILE A 25 4.236 4.142 -3.233 1.00 0.00 C ATOM 384 C ILE A 25 4.359 3.386 -1.941 1.00 0.00 C ATOM 385 O ILE A 25 4.836 3.925 -0.944 1.00 0.00 O ATOM 386 CB ILE A 25 5.631 4.206 -3.928 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.627 5.076 -3.136 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.501 4.687 -5.368 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.041 5.047 -3.683 1.00 0.00 C ATOM 0 H ILE A 25 4.113 5.979 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 25 3.564 3.628 -3.921 1.00 0.00 H new ATOM 0 HB ILE A 25 6.034 3.193 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.271 6.106 -3.132 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.642 4.740 -2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.488 4.723 -5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.864 4.000 -5.925 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.058 5.683 -5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.681 5.683 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.419 4.025 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.041 5.412 -4.710 1.00 0.00 H new ATOM 401 N CYS A 26 3.891 2.179 -1.936 1.00 0.00 N ATOM 402 CA CYS A 26 4.039 1.335 -0.787 1.00 0.00 C ATOM 403 C CYS A 26 5.375 0.662 -0.928 1.00 0.00 C ATOM 404 O CYS A 26 5.523 -0.297 -1.674 1.00 0.00 O ATOM 405 CB CYS A 26 2.894 0.331 -0.711 1.00 0.00 C ATOM 406 SG CYS A 26 2.745 -0.552 0.880 1.00 0.00 S ATOM 0 H CYS A 26 3.399 1.750 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 26 4.001 1.904 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.958 0.854 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.022 -0.403 -1.506 1.00 0.00 H new ATOM 411 N GLY A 27 6.359 1.232 -0.289 1.00 0.00 N ATOM 412 CA GLY A 27 7.710 0.793 -0.477 1.00 0.00 C ATOM 413 C GLY A 27 8.174 -0.196 0.552 1.00 0.00 C ATOM 414 O GLY A 27 8.106 -1.398 0.319 1.00 0.00 O ATOM 0 H GLY A 27 6.248 2.004 0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.802 0.344 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.370 1.660 -0.458 1.00 0.00 H new ATOM 418 N PRO A 28 8.655 0.280 1.710 1.00 0.00 N ATOM 419 CA PRO A 28 9.213 -0.600 2.746 1.00 0.00 C ATOM 420 C PRO A 28 8.160 -1.495 3.397 1.00 0.00 C ATOM 421 O PRO A 28 8.409 -2.671 3.667 1.00 0.00 O ATOM 422 CB PRO A 28 9.803 0.378 3.774 1.00 0.00 C ATOM 423 CG PRO A 28 9.079 1.666 3.554 1.00 0.00 C ATOM 424 CD PRO A 28 8.722 1.712 2.095 1.00 0.00 C ATOM 0 HA PRO A 28 9.944 -1.293 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.658 0.014 4.791 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.876 0.501 3.629 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.184 1.719 4.174 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.706 2.515 3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.770 2.217 1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.472 2.249 1.515 1.00 0.00 H new ATOM 432 N PHE A 29 6.996 -0.936 3.603 1.00 0.00 N ATOM 433 CA PHE A 29 5.899 -1.588 4.256 1.00 0.00 C ATOM 434 C PHE A 29 4.720 -0.662 4.160 1.00 0.00 C ATOM 435 O PHE A 29 3.592 -1.082 3.965 1.00 0.00 O ATOM 436 CB PHE A 29 6.245 -1.850 5.739 1.00 0.00 C ATOM 437 CG PHE A 29 5.149 -2.490 6.539 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.977 -3.853 6.532 1.00 0.00 C ATOM 439 CD2 PHE A 29 4.305 -1.719 7.309 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.980 -4.444 7.280 1.00 0.00 C ATOM 441 CE2 PHE A 29 3.303 -2.294 8.058 1.00 0.00 C ATOM 442 CZ PHE A 29 3.140 -3.662 8.045 1.00 0.00 C ATOM 0 H PHE A 29 6.782 0.017 3.310 1.00 0.00 H new ATOM 0 HA PHE A 29 5.681 -2.548 3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.128 -2.488 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.512 -0.903 6.208 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.631 -4.470 5.933 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.432 -0.647 7.325 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.857 -5.517 7.267 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.648 -1.675 8.653 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.357 -4.120 8.632 1.00 0.00 H new ATOM 452 N VAL A 30 5.008 0.617 4.294 1.00 0.00 N ATOM 453 CA VAL A 30 3.999 1.638 4.236 1.00 0.00 C ATOM 454 C VAL A 30 4.124 2.401 2.936 1.00 0.00 C ATOM 455 O VAL A 30 5.069 2.174 2.153 1.00 0.00 O ATOM 456 CB VAL A 30 4.134 2.638 5.426 1.00 0.00 C ATOM 457 CG1 VAL A 30 4.077 1.908 6.744 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.420 3.450 5.335 1.00 0.00 C ATOM 0 H VAL A 30 5.952 0.971 4.446 1.00 0.00 H new ATOM 0 HA VAL A 30 3.025 1.152 4.299 1.00 0.00 H new ATOM 0 HB VAL A 30 3.294 3.329 5.366 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.173 2.624 7.561 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.124 1.385 6.830 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.893 1.187 6.796 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.478 4.135 6.181 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.277 2.777 5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.426 4.020 4.406 1.00 0.00 H new ATOM 468 N CYS A 31 3.207 3.288 2.716 1.00 0.00 N ATOM 469 CA CYS A 31 3.239 4.153 1.592 1.00 0.00 C ATOM 470 C CYS A 31 3.992 5.425 1.950 1.00 0.00 C ATOM 471 O CYS A 31 4.369 5.641 3.102 1.00 0.00 O ATOM 472 CB CYS A 31 1.823 4.435 1.085 1.00 0.00 C ATOM 473 SG CYS A 31 1.038 3.033 0.233 1.00 0.00 S ATOM 0 H CYS A 31 2.402 3.430 3.327 1.00 0.00 H new ATOM 0 HA CYS A 31 3.772 3.670 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.199 4.727 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.856 5.286 0.404 1.00 0.00 H new ATOM 478 N VAL A 32 4.202 6.244 0.982 1.00 0.00 N ATOM 479 CA VAL A 32 4.980 7.459 1.095 1.00 0.00 C ATOM 480 C VAL A 32 4.992 8.108 -0.268 1.00 0.00 C ATOM 481 O VAL A 32 4.443 7.510 -1.218 1.00 0.00 O ATOM 482 CB VAL A 32 6.452 7.186 1.550 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.173 6.231 0.600 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.231 8.485 1.680 1.00 0.00 C ATOM 0 H VAL A 32 3.828 6.094 0.045 1.00 0.00 H new ATOM 0 HA VAL A 32 4.529 8.100 1.852 1.00 0.00 H new ATOM 0 HB VAL A 32 6.400 6.708 2.528 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.192 6.068 0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.643 5.279 0.569 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.199 6.664 -0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.251 8.267 1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.252 8.995 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.750 9.125 2.419 1.00 0.00 H new