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= -0.0441 K(o=-0.044,f=-1.5) 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 -9.622 6.510 -0.314 1.00 0.00 N ATOM 38 CA CYS A 3 -8.310 5.897 -0.283 1.00 0.00 C ATOM 39 C CYS A 3 -7.641 6.249 1.030 1.00 0.00 C ATOM 40 O CYS A 3 -8.156 7.093 1.781 1.00 0.00 O ATOM 41 CB CYS A 3 -7.463 6.334 -1.488 1.00 0.00 C ATOM 42 SG CYS A 3 -7.224 8.139 -1.642 1.00 0.00 S ATOM 0 HA CYS A 3 -8.410 4.814 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.485 5.857 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.935 5.965 -2.399 1.00 0.00 H new ATOM 47 N GLN A 4 -6.521 5.640 1.325 1.00 0.00 N ATOM 48 CA GLN A 4 -5.882 5.879 2.591 1.00 0.00 C ATOM 49 C GLN A 4 -4.574 6.581 2.356 1.00 0.00 C ATOM 50 O GLN A 4 -4.005 6.489 1.263 1.00 0.00 O ATOM 51 CB GLN A 4 -5.695 4.568 3.368 1.00 0.00 C ATOM 52 CG GLN A 4 -4.589 3.670 2.866 1.00 0.00 C ATOM 53 CD GLN A 4 -4.462 2.383 3.648 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.774 2.304 4.837 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.973 1.378 3.001 1.00 0.00 N ATOM 0 H GLN A 4 -6.038 4.982 0.713 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.516 6.519 3.205 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.498 4.809 4.413 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.632 4.012 3.340 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.770 3.433 1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.643 4.210 2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.725 1.477 2.017 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.835 0.485 3.474 1.00 0.00 H new ATOM 64 N GLU A 5 -4.107 7.266 3.351 1.00 0.00 N ATOM 65 CA GLU A 5 -2.894 8.039 3.250 1.00 0.00 C ATOM 66 C GLU A 5 -1.630 7.182 3.061 1.00 0.00 C ATOM 67 O GLU A 5 -1.678 5.941 3.066 1.00 0.00 O ATOM 68 CB GLU A 5 -2.758 8.965 4.432 1.00 0.00 C ATOM 69 CG GLU A 5 -3.773 10.088 4.457 1.00 0.00 C ATOM 70 CD GLU A 5 -3.432 11.119 5.486 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.495 11.902 5.251 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.083 11.184 6.543 1.00 0.00 O ATOM 0 H GLU A 5 -4.555 7.310 4.267 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.981 8.634 2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.853 8.383 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.756 9.395 4.430 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.821 10.557 3.474 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.762 9.680 4.665 1.00 0.00 H new ATOM 79 N LYS A 6 -0.507 7.849 2.896 1.00 0.00 N ATOM 80 CA LYS A 6 0.744 7.184 2.606 1.00 0.00 C ATOM 81 C LYS A 6 1.275 6.376 3.801 1.00 0.00 C ATOM 82 O LYS A 6 1.511 5.186 3.682 1.00 0.00 O ATOM 83 CB LYS A 6 1.782 8.218 2.077 1.00 0.00 C ATOM 84 CG LYS A 6 2.020 9.343 3.041 1.00 0.00 C ATOM 85 CD LYS A 6 2.582 10.625 2.428 1.00 0.00 C ATOM 86 CE LYS A 6 3.998 10.491 1.927 1.00 0.00 C ATOM 87 NZ LYS A 6 4.534 11.789 1.470 1.00 0.00 N ATOM 0 H LYS A 6 -0.436 8.865 2.959 1.00 0.00 H new ATOM 0 HA LYS A 6 0.564 6.449 1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.726 7.710 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.432 8.625 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.078 9.580 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.708 8.998 3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.942 10.932 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.544 11.420 3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.630 10.094 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.029 9.774 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.509 11.662 1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.944 12.155 0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.527 12.465 2.260 1.00 0.00 H new ATOM 101 N TRP A 7 1.322 6.975 4.955 1.00 0.00 N ATOM 102 CA TRP A 7 1.923 6.336 6.129 1.00 0.00 C ATOM 103 C TRP A 7 0.965 5.359 6.830 1.00 0.00 C ATOM 104 O TRP A 7 1.156 5.019 8.002 1.00 0.00 O ATOM 105 CB TRP A 7 2.423 7.412 7.105 1.00 0.00 C ATOM 106 CG TRP A 7 3.455 8.317 6.507 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.292 9.619 6.139 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.802 7.979 6.180 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.457 10.104 5.604 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.394 9.121 5.622 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.565 6.823 6.307 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.702 9.139 5.194 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.875 6.845 5.877 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.428 7.997 5.327 1.00 0.00 C ATOM 0 H TRP A 7 0.954 7.911 5.127 1.00 0.00 H new ATOM 0 HA TRP A 7 2.767 5.739 5.783 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.576 8.010 7.442 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.841 6.927 7.987 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.379 10.185 6.252 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.598 11.050 5.250 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.140 5.926 6.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.137 10.030 4.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.480 5.955 5.968 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.457 7.984 4.998 1.00 0.00 H new ATOM 125 N GLU A 8 -0.029 4.888 6.108 1.00 0.00 N ATOM 126 CA GLU A 8 -1.012 3.967 6.643 1.00 0.00 C ATOM 127 C GLU A 8 -0.500 2.526 6.548 1.00 0.00 C ATOM 128 O GLU A 8 0.685 2.291 6.393 1.00 0.00 O ATOM 129 CB GLU A 8 -2.320 4.123 5.894 1.00 0.00 C ATOM 130 CG GLU A 8 -2.931 5.501 6.003 1.00 0.00 C ATOM 131 CD GLU A 8 -3.328 5.878 7.404 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.487 5.626 7.798 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.520 6.476 8.124 1.00 0.00 O ATOM 0 H GLU A 8 -0.180 5.133 5.129 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.182 4.197 7.695 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.154 3.893 4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.033 3.390 6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.219 6.235 5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.810 5.551 5.360 1.00 0.00 H new ATOM 140 N TYR A 9 -1.408 1.576 6.628 1.00 0.00 N ATOM 141 CA TYR A 9 -1.082 0.147 6.567 1.00 0.00 C ATOM 142 C TYR A 9 -0.551 -0.226 5.189 1.00 0.00 C ATOM 143 O TYR A 9 0.250 -1.143 5.051 1.00 0.00 O ATOM 144 CB TYR A 9 -2.343 -0.681 6.817 1.00 0.00 C ATOM 145 CG TYR A 9 -3.119 -0.253 8.025 1.00 0.00 C ATOM 146 CD1 TYR A 9 -2.704 -0.596 9.294 1.00 0.00 C ATOM 147 CD2 TYR A 9 -4.269 0.509 7.890 1.00 0.00 C ATOM 148 CE1 TYR A 9 -3.408 -0.193 10.399 1.00 0.00 C ATOM 149 CE2 TYR A 9 -4.979 0.915 8.987 1.00 0.00 C ATOM 150 CZ TYR A 9 -4.547 0.565 10.242 1.00 0.00 C ATOM 151 OH TYR A 9 -5.259 0.977 11.346 1.00 0.00 O ATOM 0 H TYR A 9 -2.404 1.765 6.738 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.326 -0.056 7.325 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.988 -0.616 5.941 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.062 -1.728 6.930 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.811 -1.191 9.419 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.610 0.787 6.904 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.071 -0.468 11.387 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.874 1.507 8.866 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.034 1.503 11.058 1.00 0.00 H new ATOM 161 N CYS A 10 -1.022 0.513 4.186 1.00 0.00 N ATOM 162 CA CYS A 10 -0.730 0.277 2.774 1.00 0.00 C ATOM 163 C CYS A 10 -1.447 -0.963 2.256 1.00 0.00 C ATOM 164 O CYS A 10 -2.500 -0.846 1.625 1.00 0.00 O ATOM 165 CB CYS A 10 0.775 0.248 2.438 1.00 0.00 C ATOM 166 SG CYS A 10 1.090 -0.243 0.695 1.00 0.00 S ATOM 0 H CYS A 10 -1.634 1.315 4.338 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.125 1.145 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.205 1.233 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.281 -0.448 3.107 1.00 0.00 H new ATOM 322 N CYS A 20 -3.385 2.530 -0.365 1.00 0.00 N ATOM 323 CA CYS A 20 -3.056 3.943 -0.259 1.00 0.00 C ATOM 324 C CYS A 20 -3.384 4.698 -1.542 1.00 0.00 C ATOM 325 O CYS A 20 -3.396 4.119 -2.645 1.00 0.00 O ATOM 326 CB CYS A 20 -1.592 4.174 0.157 1.00 0.00 C ATOM 327 SG CYS A 20 -0.344 3.579 -1.031 1.00 0.00 S ATOM 0 HA CYS A 20 -3.685 4.345 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.440 5.242 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.422 3.683 1.115 1.00 0.00 H new ATOM 332 N CYS A 21 -3.698 5.955 -1.368 1.00 0.00 N ATOM 333 CA CYS A 21 -4.031 6.884 -2.437 1.00 0.00 C ATOM 334 C CYS A 21 -2.977 6.885 -3.567 1.00 0.00 C ATOM 335 O CYS A 21 -1.806 6.551 -3.348 1.00 0.00 O ATOM 336 CB CYS A 21 -4.176 8.295 -1.853 1.00 0.00 C ATOM 337 SG CYS A 21 -5.512 8.508 -0.619 1.00 0.00 S ATOM 0 H CYS A 21 -3.733 6.385 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.972 6.559 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.230 8.576 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.349 8.992 -2.673 1.00 0.00 H new ATOM 342 N PRO A 22 -3.392 7.230 -4.791 1.00 0.00 N ATOM 343 CA PRO A 22 -2.503 7.278 -5.945 1.00 0.00 C ATOM 344 C PRO A 22 -1.466 8.395 -5.817 1.00 0.00 C ATOM 345 O PRO A 22 -1.732 9.456 -5.222 1.00 0.00 O ATOM 346 CB PRO A 22 -3.444 7.554 -7.119 1.00 0.00 C ATOM 347 CG PRO A 22 -4.626 8.203 -6.506 1.00 0.00 C ATOM 348 CD PRO A 22 -4.762 7.602 -5.143 1.00 0.00 C ATOM 0 HA PRO A 22 -1.930 6.358 -6.058 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.975 8.202 -7.859 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.719 6.632 -7.632 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.491 9.283 -6.445 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.521 8.027 -7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.179 8.314 -4.431 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.423 6.735 -5.151 1.00 0.00 H new ATOM 356 N GLY A 23 -0.303 8.155 -6.351 1.00 0.00 N ATOM 357 CA GLY A 23 0.774 9.109 -6.281 1.00 0.00 C ATOM 358 C GLY A 23 1.731 8.759 -5.177 1.00 0.00 C ATOM 359 O GLY A 23 2.691 9.489 -4.897 1.00 0.00 O ATOM 0 H GLY A 23 -0.071 7.295 -6.847 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.305 9.135 -7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.370 10.108 -6.114 1.00 0.00 H new ATOM 363 N LEU A 24 1.474 7.649 -4.541 1.00 0.00 N ATOM 364 CA LEU A 24 2.286 7.205 -3.446 1.00 0.00 C ATOM 365 C LEU A 24 2.926 5.901 -3.811 1.00 0.00 C ATOM 366 O LEU A 24 2.428 5.173 -4.668 1.00 0.00 O ATOM 367 CB LEU A 24 1.433 7.015 -2.201 1.00 0.00 C ATOM 368 CG LEU A 24 0.531 8.196 -1.846 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.414 7.825 -0.742 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.360 9.408 -1.463 1.00 0.00 C ATOM 0 H LEU A 24 0.697 7.029 -4.768 1.00 0.00 H new ATOM 0 HA LEU A 24 3.050 7.954 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.810 6.131 -2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.091 6.814 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.058 8.454 -2.726 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.048 8.679 -0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.036 6.989 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.155 7.537 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.698 10.238 -1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.980 9.167 -0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.998 9.692 -2.300 1.00 0.00 H new ATOM 382 N ILE A 25 4.003 5.606 -3.183 1.00 0.00 N ATOM 383 CA ILE A 25 4.697 4.374 -3.438 1.00 0.00 C ATOM 384 C ILE A 25 4.734 3.565 -2.175 1.00 0.00 C ATOM 385 O ILE A 25 4.931 4.116 -1.100 1.00 0.00 O ATOM 386 CB ILE A 25 6.141 4.596 -3.973 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.996 5.406 -2.980 1.00 0.00 C ATOM 388 CG2 ILE A 25 6.092 5.292 -5.324 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.451 5.532 -3.375 1.00 0.00 C ATOM 0 H ILE A 25 4.437 6.201 -2.478 1.00 0.00 H new ATOM 0 HA ILE A 25 4.154 3.841 -4.219 1.00 0.00 H new ATOM 0 HB ILE A 25 6.612 3.620 -4.089 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.570 6.404 -2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.937 4.935 -1.999 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.107 5.444 -5.692 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.538 4.675 -6.031 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.596 6.257 -5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.983 6.116 -2.624 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.896 4.540 -3.445 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.524 6.031 -4.341 1.00 0.00 H new ATOM 401 N CYS A 26 4.499 2.298 -2.277 1.00 0.00 N ATOM 402 CA CYS A 26 4.535 1.458 -1.117 1.00 0.00 C ATOM 403 C CYS A 26 5.862 0.753 -1.112 1.00 0.00 C ATOM 404 O CYS A 26 6.106 -0.149 -1.925 1.00 0.00 O ATOM 405 CB CYS A 26 3.375 0.473 -1.117 1.00 0.00 C ATOM 406 SG CYS A 26 3.101 -0.362 0.482 1.00 0.00 S ATOM 0 H CYS A 26 4.280 1.818 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 26 4.427 2.054 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.464 1.002 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.555 -0.282 -1.882 1.00 0.00 H new ATOM 411 N GLY A 27 6.729 1.192 -0.251 1.00 0.00 N ATOM 412 CA GLY A 27 8.070 0.696 -0.254 1.00 0.00 C ATOM 413 C GLY A 27 8.396 -0.183 0.919 1.00 0.00 C ATOM 414 O GLY A 27 8.288 -1.409 0.826 1.00 0.00 O ATOM 0 H GLY A 27 6.531 1.893 0.463 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.237 0.135 -1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.759 1.540 -0.266 1.00 0.00 H new ATOM 418 N PRO A 28 8.785 0.420 2.055 1.00 0.00 N ATOM 419 CA PRO A 28 9.245 -0.318 3.246 1.00 0.00 C ATOM 420 C PRO A 28 8.189 -1.271 3.814 1.00 0.00 C ATOM 421 O PRO A 28 8.502 -2.389 4.246 1.00 0.00 O ATOM 422 CB PRO A 28 9.561 0.801 4.261 1.00 0.00 C ATOM 423 CG PRO A 28 8.853 2.012 3.754 1.00 0.00 C ATOM 424 CD PRO A 28 8.837 1.886 2.266 1.00 0.00 C ATOM 0 HA PRO A 28 10.094 -0.961 3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.215 0.534 5.260 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.635 0.975 4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.840 2.067 4.152 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.367 2.922 4.063 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.974 2.387 1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.725 2.327 1.814 1.00 0.00 H new ATOM 432 N PHE A 29 6.952 -0.825 3.769 1.00 0.00 N ATOM 433 CA PHE A 29 5.801 -1.517 4.303 1.00 0.00 C ATOM 434 C PHE A 29 4.628 -0.615 4.066 1.00 0.00 C ATOM 435 O PHE A 29 3.539 -1.047 3.712 1.00 0.00 O ATOM 436 CB PHE A 29 5.973 -1.750 5.825 1.00 0.00 C ATOM 437 CG PHE A 29 4.799 -2.394 6.510 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.700 -3.762 6.605 1.00 0.00 C ATOM 439 CD2 PHE A 29 3.807 -1.615 7.071 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.629 -4.346 7.248 1.00 0.00 C ATOM 441 CE2 PHE A 29 2.730 -2.186 7.711 1.00 0.00 C ATOM 442 CZ PHE A 29 2.641 -3.556 7.803 1.00 0.00 C ATOM 0 H PHE A 29 6.712 0.069 3.340 1.00 0.00 H new ATOM 0 HA PHE A 29 5.671 -2.489 3.828 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.853 -2.373 5.984 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.171 -0.791 6.303 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.468 -4.385 6.172 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.877 -0.539 7.007 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.563 -5.422 7.318 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.959 -1.562 8.139 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.802 -4.012 8.307 1.00 0.00 H new ATOM 452 N VAL A 30 4.896 0.656 4.240 1.00 0.00 N ATOM 453 CA VAL A 30 3.913 1.687 4.103 1.00 0.00 C ATOM 454 C VAL A 30 4.137 2.434 2.803 1.00 0.00 C ATOM 455 O VAL A 30 5.125 2.171 2.077 1.00 0.00 O ATOM 456 CB VAL A 30 4.000 2.699 5.286 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.730 2.011 6.604 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.369 3.368 5.332 1.00 0.00 C ATOM 0 H VAL A 30 5.823 1.003 4.485 1.00 0.00 H new ATOM 0 HA VAL A 30 2.928 1.221 4.106 1.00 0.00 H new ATOM 0 HB VAL A 30 3.239 3.462 5.121 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.796 2.737 7.414 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.731 1.575 6.589 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.467 1.224 6.761 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.404 4.069 6.166 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.140 2.609 5.464 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.543 3.905 4.399 1.00 0.00 H new ATOM 468 N CYS A 31 3.264 3.350 2.526 1.00 0.00 N ATOM 469 CA CYS A 31 3.381 4.188 1.386 1.00 0.00 C ATOM 470 C CYS A 31 4.103 5.463 1.794 1.00 0.00 C ATOM 471 O CYS A 31 4.339 5.701 2.978 1.00 0.00 O ATOM 472 CB CYS A 31 2.004 4.454 0.758 1.00 0.00 C ATOM 473 SG CYS A 31 1.183 2.947 0.141 1.00 0.00 S ATOM 0 H CYS A 31 2.439 3.536 3.097 1.00 0.00 H new ATOM 0 HA CYS A 31 3.970 3.696 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.362 4.931 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.119 5.159 -0.066 1.00 0.00 H new ATOM 478 N VAL A 32 4.412 6.272 0.845 1.00 0.00 N ATOM 479 CA VAL A 32 5.239 7.436 1.018 1.00 0.00 C ATOM 480 C VAL A 32 5.368 8.096 -0.339 1.00 0.00 C ATOM 481 O VAL A 32 4.683 7.648 -1.290 1.00 0.00 O ATOM 482 CB VAL A 32 6.664 7.076 1.574 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.406 6.100 0.663 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.496 8.329 1.794 1.00 0.00 C ATOM 0 H VAL A 32 4.089 6.146 -0.114 1.00 0.00 H new ATOM 0 HA VAL A 32 4.779 8.101 1.749 1.00 0.00 H new ATOM 0 HB VAL A 32 6.513 6.582 2.534 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.386 5.880 1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.833 5.177 0.575 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.530 6.546 -0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.477 8.051 2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.614 8.858 0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.994 8.977 2.513 1.00 0.00 H new