USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 188 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 Set 1.1: A 24 SER OG : rot -63:sc= 0.787 USER MOD Set 1.2: A 32 SER OG : rot 42:sc= 0.728 USER MOD Single : A 16 SER OG : rot 30:sc= 0.301 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot -161:sc= 0.191 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.043 -3.471 -0.234 1.00 0.00 N ATOM 26 CA CYS A 2 -8.631 -3.579 0.063 1.00 0.00 C ATOM 27 C CYS A 2 -7.780 -3.316 -1.160 1.00 0.00 C ATOM 28 O CYS A 2 -8.146 -3.636 -2.292 1.00 0.00 O ATOM 29 CB CYS A 2 -8.269 -4.920 0.700 1.00 0.00 C ATOM 30 SG CYS A 2 -8.497 -6.379 -0.366 1.00 0.00 S ATOM 0 HA CYS A 2 -8.414 -2.804 0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.227 -4.883 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.872 -5.050 1.599 1.00 0.00 H new ATOM 35 N LEU A 3 -6.658 -2.686 -0.895 1.00 0.00 N ATOM 36 CA LEU A 3 -5.708 -2.305 -1.919 1.00 0.00 C ATOM 37 C LEU A 3 -4.846 -3.492 -2.336 1.00 0.00 C ATOM 38 O LEU A 3 -4.291 -4.193 -1.491 1.00 0.00 O ATOM 39 CB LEU A 3 -4.847 -1.170 -1.379 1.00 0.00 C ATOM 40 CG LEU A 3 -5.619 0.097 -1.005 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.693 1.120 -0.377 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.309 0.684 -2.227 1.00 0.00 C ATOM 0 H LEU A 3 -6.375 -2.420 0.048 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.243 -1.971 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.311 -1.526 -0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.097 -0.914 -2.127 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.382 -0.171 -0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.260 2.014 -0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.245 0.701 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.907 1.382 -1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.853 1.584 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.563 0.935 -2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.007 -0.046 -2.637 1.00 0.00 H new ATOM 54 N ALA A 4 -4.749 -3.718 -3.639 1.00 0.00 N ATOM 55 CA ALA A 4 -3.973 -4.833 -4.170 1.00 0.00 C ATOM 56 C ALA A 4 -2.474 -4.534 -4.194 1.00 0.00 C ATOM 57 O ALA A 4 -1.994 -3.612 -3.526 1.00 0.00 O ATOM 58 CB ALA A 4 -4.466 -5.190 -5.564 1.00 0.00 C ATOM 0 H ALA A 4 -5.199 -3.143 -4.351 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.119 -5.683 -3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.882 -6.023 -5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.517 -5.474 -5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.353 -4.328 -6.222 1.00 0.00 H new ATOM 64 N GLU A 5 -1.742 -5.340 -4.951 1.00 0.00 N ATOM 65 CA GLU A 5 -0.302 -5.205 -5.066 1.00 0.00 C ATOM 66 C GLU A 5 0.095 -3.912 -5.766 1.00 0.00 C ATOM 67 O GLU A 5 -0.398 -3.589 -6.847 1.00 0.00 O ATOM 68 CB GLU A 5 0.310 -6.417 -5.791 1.00 0.00 C ATOM 69 CG GLU A 5 -0.323 -6.746 -7.141 1.00 0.00 C ATOM 70 CD GLU A 5 -1.624 -7.525 -7.023 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.007 -7.881 -5.887 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.257 -7.783 -8.064 1.00 0.00 O ATOM 0 H GLU A 5 -2.133 -6.105 -5.501 1.00 0.00 H new ATOM 0 HA GLU A 5 0.096 -5.168 -4.052 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.374 -6.233 -5.940 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.225 -7.290 -5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.511 -5.818 -7.682 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.385 -7.323 -7.735 1.00 0.00 H new ATOM 79 N ALA A 6 0.986 -3.182 -5.107 1.00 0.00 N ATOM 80 CA ALA A 6 1.500 -1.903 -5.592 1.00 0.00 C ATOM 81 C ALA A 6 0.399 -0.855 -5.663 1.00 0.00 C ATOM 82 O ALA A 6 0.374 -0.030 -6.575 1.00 0.00 O ATOM 83 CB ALA A 6 2.186 -2.066 -6.944 1.00 0.00 C ATOM 0 H ALA A 6 1.378 -3.464 -4.209 1.00 0.00 H new ATOM 0 HA ALA A 6 2.244 -1.554 -4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.559 -1.099 -7.282 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.019 -2.763 -6.848 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.471 -2.453 -7.670 1.00 0.00 H new ATOM 89 N ALA A 7 -0.506 -0.884 -4.694 1.00 0.00 N ATOM 90 CA ALA A 7 -1.606 0.080 -4.666 1.00 0.00 C ATOM 91 C ALA A 7 -1.302 1.224 -3.709 1.00 0.00 C ATOM 92 O ALA A 7 -0.949 0.992 -2.562 1.00 0.00 O ATOM 93 CB ALA A 7 -2.907 -0.605 -4.282 1.00 0.00 C ATOM 0 H ALA A 7 -0.505 -1.554 -3.925 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.717 0.496 -5.667 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.713 0.128 -4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.137 -1.383 -5.010 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.805 -1.053 -3.293 1.00 0.00 H new ATOM 99 N ASP A 8 -1.431 2.451 -4.184 1.00 0.00 N ATOM 100 CA ASP A 8 -1.155 3.628 -3.361 1.00 0.00 C ATOM 101 C ASP A 8 -2.178 3.790 -2.236 1.00 0.00 C ATOM 102 O ASP A 8 -3.317 3.334 -2.337 1.00 0.00 O ATOM 103 CB ASP A 8 -1.105 4.892 -4.229 1.00 0.00 C ATOM 104 CG ASP A 8 -2.433 5.224 -4.885 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.314 5.787 -4.204 1.00 0.00 O ATOM 106 OD2 ASP A 8 -2.592 4.911 -6.085 1.00 0.00 O ATOM 0 H ASP A 8 -1.726 2.664 -5.137 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.180 3.480 -2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.791 5.735 -3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.348 4.763 -5.003 1.00 0.00 H new ATOM 111 N CYS A 9 -1.752 4.444 -1.160 1.00 0.00 N ATOM 112 CA CYS A 9 -2.609 4.685 -0.010 1.00 0.00 C ATOM 113 C CYS A 9 -2.171 5.961 0.696 1.00 0.00 C ATOM 114 O CYS A 9 -1.329 6.708 0.191 1.00 0.00 O ATOM 115 CB CYS A 9 -2.563 3.511 0.982 1.00 0.00 C ATOM 116 SG CYS A 9 -1.143 3.537 2.137 1.00 0.00 S ATOM 0 H CYS A 9 -0.808 4.819 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.633 4.788 -0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.485 3.508 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.538 2.578 0.418 1.00 0.00 H new ATOM 200 N SER A 16 -7.685 -0.142 3.526 1.00 0.00 N ATOM 201 CA SER A 16 -6.673 -1.069 3.999 1.00 0.00 C ATOM 202 C SER A 16 -6.189 -1.956 2.857 1.00 0.00 C ATOM 203 O SER A 16 -6.958 -2.312 1.971 1.00 0.00 O ATOM 204 CB SER A 16 -7.230 -1.928 5.130 1.00 0.00 C ATOM 205 OG SER A 16 -7.924 -1.129 6.072 1.00 0.00 O ATOM 0 HA SER A 16 -5.828 -0.494 4.377 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.901 -2.684 4.722 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.416 -2.458 5.625 1.00 0.00 H new ATOM 0 HG SER A 16 -8.307 -0.348 5.620 1.00 0.00 H new ATOM 211 N CYS A 17 -4.919 -2.306 2.885 1.00 0.00 N ATOM 212 CA CYS A 17 -4.333 -3.155 1.855 1.00 0.00 C ATOM 213 C CYS A 17 -4.807 -4.595 2.027 1.00 0.00 C ATOM 214 O CYS A 17 -5.001 -5.052 3.156 1.00 0.00 O ATOM 215 CB CYS A 17 -2.807 -3.124 1.952 1.00 0.00 C ATOM 216 SG CYS A 17 -2.094 -1.466 2.199 1.00 0.00 S ATOM 0 H CYS A 17 -4.266 -2.016 3.612 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.647 -2.779 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.496 -3.765 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.390 -3.552 1.041 1.00 0.00 H new ATOM 221 N CYS A 18 -4.963 -5.317 0.922 1.00 0.00 N ATOM 222 CA CYS A 18 -5.368 -6.715 0.986 1.00 0.00 C ATOM 223 C CYS A 18 -4.287 -7.479 1.715 1.00 0.00 C ATOM 224 O CYS A 18 -3.109 -7.202 1.540 1.00 0.00 O ATOM 225 CB CYS A 18 -5.572 -7.309 -0.415 1.00 0.00 C ATOM 226 SG CYS A 18 -6.786 -6.431 -1.461 1.00 0.00 S ATOM 0 H CYS A 18 -4.816 -4.960 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.320 -6.789 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.612 -7.320 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.889 -8.346 -0.310 1.00 0.00 H new ATOM 231 N LYS A 19 -4.679 -8.414 2.548 1.00 0.00 N ATOM 232 CA LYS A 19 -3.714 -9.174 3.311 1.00 0.00 C ATOM 233 C LYS A 19 -3.064 -10.247 2.446 1.00 0.00 C ATOM 234 O LYS A 19 -3.719 -10.848 1.596 1.00 0.00 O ATOM 235 CB LYS A 19 -4.389 -9.795 4.534 1.00 0.00 C ATOM 236 CG LYS A 19 -5.603 -10.654 4.208 1.00 0.00 C ATOM 237 CD LYS A 19 -6.224 -11.253 5.462 1.00 0.00 C ATOM 238 CE LYS A 19 -6.758 -10.176 6.396 1.00 0.00 C ATOM 239 NZ LYS A 19 -7.368 -10.757 7.623 1.00 0.00 N ATOM 0 H LYS A 19 -5.653 -8.667 2.715 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.928 -8.500 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.659 -10.404 5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.694 -8.997 5.211 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.346 -10.050 3.687 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.310 -11.455 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.035 -11.925 5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.480 -11.853 5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.947 -9.505 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.501 -9.576 5.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.719 -9.991 8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.159 -11.378 7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.653 -11.309 8.138 1.00 0.00 H new ATOM 253 N PRO A 20 -1.754 -10.482 2.632 1.00 0.00 N ATOM 254 CA PRO A 20 -0.933 -9.799 3.622 1.00 0.00 C ATOM 255 C PRO A 20 -0.055 -8.677 3.042 1.00 0.00 C ATOM 256 O PRO A 20 1.127 -8.577 3.375 1.00 0.00 O ATOM 257 CB PRO A 20 -0.057 -10.949 4.118 1.00 0.00 C ATOM 258 CG PRO A 20 0.077 -11.884 2.944 1.00 0.00 C ATOM 259 CD PRO A 20 -0.953 -11.469 1.912 1.00 0.00 C ATOM 0 HA PRO A 20 -1.532 -9.291 4.378 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.918 -10.587 4.446 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.514 -11.452 4.971 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.082 -11.832 2.525 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.086 -12.916 3.255 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.487 -11.041 1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.556 -12.314 1.580 1.00 0.00 H new ATOM 267 N TYR A 21 -0.625 -7.831 2.189 1.00 0.00 N ATOM 268 CA TYR A 21 0.129 -6.723 1.598 1.00 0.00 C ATOM 269 C TYR A 21 0.230 -5.582 2.595 1.00 0.00 C ATOM 270 O TYR A 21 -0.668 -5.381 3.414 1.00 0.00 O ATOM 271 CB TYR A 21 -0.521 -6.203 0.305 1.00 0.00 C ATOM 272 CG TYR A 21 -0.770 -7.251 -0.764 1.00 0.00 C ATOM 273 CD1 TYR A 21 -0.320 -8.562 -0.633 1.00 0.00 C ATOM 274 CD2 TYR A 21 -1.451 -6.911 -1.920 1.00 0.00 C ATOM 275 CE1 TYR A 21 -0.549 -9.498 -1.625 1.00 0.00 C ATOM 276 CE2 TYR A 21 -1.682 -7.838 -2.914 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.231 -9.128 -2.764 1.00 0.00 C ATOM 278 OH TYR A 21 -1.458 -10.047 -3.760 1.00 0.00 O ATOM 0 H TYR A 21 -1.599 -7.888 1.891 1.00 0.00 H new ATOM 0 HA TYR A 21 1.120 -7.102 1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.472 -5.734 0.559 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.116 -5.424 -0.115 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.217 -8.853 0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.808 -5.900 -2.046 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.196 -10.512 -1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.216 -7.552 -3.808 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.668 -9.579 -4.595 1.00 0.00 H new ATOM 288 N LEU A 22 1.321 -4.841 2.534 1.00 0.00 N ATOM 289 CA LEU A 22 1.523 -3.730 3.452 1.00 0.00 C ATOM 290 C LEU A 22 1.868 -2.451 2.699 1.00 0.00 C ATOM 291 O LEU A 22 2.697 -2.465 1.785 1.00 0.00 O ATOM 292 CB LEU A 22 2.635 -4.079 4.442 1.00 0.00 C ATOM 293 CG LEU A 22 2.993 -2.981 5.447 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.812 -2.682 6.360 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.211 -3.383 6.263 1.00 0.00 C ATOM 0 H LEU A 22 2.077 -4.985 1.865 1.00 0.00 H new ATOM 0 HA LEU A 22 0.595 -3.556 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.338 -4.970 4.995 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.531 -4.337 3.878 1.00 0.00 H new ATOM 0 HG LEU A 22 3.234 -2.074 4.893 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.087 -1.899 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.964 -2.349 5.761 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.537 -3.584 6.907 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.451 -2.591 6.972 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.998 -4.304 6.806 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.059 -3.543 5.597 1.00 0.00 H new ATOM 307 N CYS A 23 1.232 -1.345 3.082 1.00 0.00 N ATOM 308 CA CYS A 23 1.487 -0.065 2.437 1.00 0.00 C ATOM 309 C CYS A 23 2.822 0.491 2.899 1.00 0.00 C ATOM 310 O CYS A 23 3.028 0.768 4.079 1.00 0.00 O ATOM 311 CB CYS A 23 0.356 0.930 2.710 1.00 0.00 C ATOM 312 SG CYS A 23 0.159 2.174 1.390 1.00 0.00 S ATOM 0 H CYS A 23 0.541 -1.312 3.832 1.00 0.00 H new ATOM 0 HA CYS A 23 1.527 -0.224 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.580 0.383 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.549 1.439 3.654 1.00 0.00 H new ATOM 317 N SER A 24 3.731 0.621 1.953 1.00 0.00 N ATOM 318 CA SER A 24 5.064 1.116 2.236 1.00 0.00 C ATOM 319 C SER A 24 5.107 2.641 2.227 1.00 0.00 C ATOM 320 O SER A 24 4.758 3.280 1.233 1.00 0.00 O ATOM 321 CB SER A 24 6.066 0.540 1.228 1.00 0.00 C ATOM 322 OG SER A 24 5.626 0.720 -0.110 1.00 0.00 O ATOM 0 H SER A 24 3.569 0.388 0.973 1.00 0.00 H new ATOM 0 HA SER A 24 5.341 0.786 3.237 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.034 1.023 1.361 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.210 -0.523 1.424 1.00 0.00 H new ATOM 0 HG SER A 24 4.795 0.220 -0.251 1.00 0.00 H new ATOM 328 N CYS A 25 5.551 3.207 3.338 1.00 0.00 N ATOM 329 CA CYS A 25 5.673 4.648 3.486 1.00 0.00 C ATOM 330 C CYS A 25 7.146 5.014 3.586 1.00 0.00 C ATOM 331 O CYS A 25 7.614 5.473 4.626 1.00 0.00 O ATOM 332 CB CYS A 25 4.923 5.138 4.730 1.00 0.00 C ATOM 333 SG CYS A 25 3.111 4.954 4.645 1.00 0.00 S ATOM 0 H CYS A 25 5.837 2.680 4.163 1.00 0.00 H new ATOM 0 HA CYS A 25 5.229 5.132 2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.290 4.591 5.598 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.161 6.189 4.891 1.00 0.00 H new ATOM 338 N ILE A 26 7.877 4.768 2.504 1.00 0.00 N ATOM 339 CA ILE A 26 9.319 5.030 2.447 1.00 0.00 C ATOM 340 C ILE A 26 9.659 6.524 2.414 1.00 0.00 C ATOM 341 O ILE A 26 10.487 6.957 1.619 1.00 0.00 O ATOM 342 CB ILE A 26 9.960 4.342 1.225 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.163 4.650 -0.049 1.00 0.00 C ATOM 344 CG2 ILE A 26 10.053 2.843 1.460 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.785 4.091 -1.311 1.00 0.00 C ATOM 0 H ILE A 26 7.492 4.382 1.642 1.00 0.00 H new ATOM 0 HA ILE A 26 9.729 4.614 3.367 1.00 0.00 H new ATOM 0 HB ILE A 26 10.968 4.733 1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.156 4.247 0.058 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.064 5.731 -0.152 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.507 2.366 0.591 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.665 2.650 2.341 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.054 2.437 1.616 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.164 4.350 -2.168 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.781 4.513 -1.444 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.859 3.006 -1.231 1.00 0.00 H new ATOM 357 N PHE A 27 9.031 7.290 3.303 1.00 0.00 N ATOM 358 CA PHE A 27 9.260 8.731 3.420 1.00 0.00 C ATOM 359 C PHE A 27 8.889 9.486 2.143 1.00 0.00 C ATOM 360 O PHE A 27 9.335 10.611 1.926 1.00 0.00 O ATOM 361 CB PHE A 27 10.719 9.022 3.801 1.00 0.00 C ATOM 362 CG PHE A 27 11.046 8.742 5.244 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.775 7.506 5.812 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.627 9.721 6.033 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.076 7.254 7.136 1.00 0.00 C ATOM 366 CE2 PHE A 27 11.932 9.475 7.359 1.00 0.00 C ATOM 367 CZ PHE A 27 11.655 8.240 7.911 1.00 0.00 C ATOM 0 H PHE A 27 8.346 6.928 3.966 1.00 0.00 H new ATOM 0 HA PHE A 27 8.604 9.089 4.214 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.375 8.423 3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 27 10.937 10.068 3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.323 6.731 5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.845 10.689 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.859 6.287 7.565 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.386 10.247 7.962 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.891 8.045 8.947 1.00 0.00 H new ATOM 377 N PHE A 28 8.050 8.877 1.319 1.00 0.00 N ATOM 378 CA PHE A 28 7.601 9.505 0.085 1.00 0.00 C ATOM 379 C PHE A 28 6.100 9.357 -0.052 1.00 0.00 C ATOM 380 O PHE A 28 5.549 8.272 0.137 1.00 0.00 O ATOM 381 CB PHE A 28 8.277 8.906 -1.150 1.00 0.00 C ATOM 382 CG PHE A 28 9.688 9.377 -1.392 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.719 9.023 -0.537 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.979 10.180 -2.484 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.010 9.460 -0.764 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.268 10.620 -2.717 1.00 0.00 C ATOM 387 CZ PHE A 28 12.285 10.260 -1.855 1.00 0.00 C ATOM 0 H PHE A 28 7.665 7.947 1.483 1.00 0.00 H new ATOM 0 HA PHE A 28 7.876 10.558 0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.284 7.820 -1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.675 9.143 -2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.511 8.397 0.318 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.188 10.465 -3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.803 9.176 -0.088 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.480 11.245 -3.572 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.293 10.603 -2.034 1.00 0.00 H new ATOM 397 N TYR A 29 5.451 10.454 -0.378 1.00 0.00 N ATOM 398 CA TYR A 29 4.010 10.472 -0.557 1.00 0.00 C ATOM 399 C TYR A 29 3.665 10.210 -2.021 1.00 0.00 C ATOM 400 O TYR A 29 4.263 10.808 -2.914 1.00 0.00 O ATOM 401 CB TYR A 29 3.435 11.820 -0.108 1.00 0.00 C ATOM 402 CG TYR A 29 1.945 11.789 0.158 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.409 10.914 1.095 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.077 12.634 -0.523 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.052 10.880 1.345 1.00 0.00 C ATOM 406 CE2 TYR A 29 -0.284 12.606 -0.277 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.791 11.727 0.658 1.00 0.00 C ATOM 408 OH TYR A 29 -2.144 11.694 0.907 1.00 0.00 O ATOM 0 H TYR A 29 5.902 11.356 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 29 3.568 9.686 0.056 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.950 12.141 0.798 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.643 12.567 -0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.065 10.249 1.637 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.471 13.323 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.348 10.193 2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.946 13.269 -0.814 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.597 12.353 0.341 1.00 0.00 H new ATOM 418 N PRO A 30 2.698 9.322 -2.293 1.00 0.00 N ATOM 419 CA PRO A 30 1.962 8.588 -1.278 1.00 0.00 C ATOM 420 C PRO A 30 2.571 7.218 -0.984 1.00 0.00 C ATOM 421 O PRO A 30 3.495 6.773 -1.667 1.00 0.00 O ATOM 422 CB PRO A 30 0.592 8.437 -1.932 1.00 0.00 C ATOM 423 CG PRO A 30 0.872 8.348 -3.403 1.00 0.00 C ATOM 424 CD PRO A 30 2.240 8.953 -3.640 1.00 0.00 C ATOM 0 HA PRO A 30 1.955 9.094 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.079 7.544 -1.573 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.051 9.287 -1.703 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.848 7.311 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.112 8.883 -3.972 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.917 8.240 -4.111 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.185 9.822 -4.296 1.00 0.00 H new ATOM 432 N CYS A 31 2.025 6.544 0.014 1.00 0.00 N ATOM 433 CA CYS A 31 2.489 5.216 0.376 1.00 0.00 C ATOM 434 C CYS A 31 1.894 4.210 -0.601 1.00 0.00 C ATOM 435 O CYS A 31 0.952 4.539 -1.317 1.00 0.00 O ATOM 436 CB CYS A 31 2.067 4.877 1.807 1.00 0.00 C ATOM 437 SG CYS A 31 2.578 6.100 3.056 1.00 0.00 S ATOM 0 H CYS A 31 1.259 6.895 0.589 1.00 0.00 H new ATOM 0 HA CYS A 31 3.577 5.180 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.982 4.777 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.485 3.907 2.075 1.00 0.00 H new ATOM 442 N SER A 32 2.429 2.998 -0.653 1.00 0.00 N ATOM 443 CA SER A 32 1.897 2.006 -1.581 1.00 0.00 C ATOM 444 C SER A 32 2.000 0.578 -1.041 1.00 0.00 C ATOM 445 O SER A 32 3.085 0.109 -0.687 1.00 0.00 O ATOM 446 CB SER A 32 2.625 2.123 -2.921 1.00 0.00 C ATOM 447 OG SER A 32 4.021 2.308 -2.725 1.00 0.00 O ATOM 0 H SER A 32 3.211 2.682 -0.080 1.00 0.00 H new ATOM 0 HA SER A 32 0.835 2.213 -1.713 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.453 1.224 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.219 2.961 -3.488 1.00 0.00 H new ATOM 0 HG SER A 32 4.333 1.712 -2.012 1.00 0.00 H new ATOM 453 N CYS A 33 0.860 -0.108 -0.993 1.00 0.00 N ATOM 454 CA CYS A 33 0.790 -1.483 -0.525 1.00 0.00 C ATOM 455 C CYS A 33 1.547 -2.382 -1.466 1.00 0.00 C ATOM 456 O CYS A 33 1.268 -2.408 -2.665 1.00 0.00 O ATOM 457 CB CYS A 33 -0.659 -1.968 -0.435 1.00 0.00 C ATOM 458 SG CYS A 33 -1.810 -0.770 0.314 1.00 0.00 S ATOM 0 H CYS A 33 -0.040 0.278 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 33 1.233 -1.518 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.010 -2.213 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.685 -2.890 0.146 1.00 0.00 H new ATOM 463 N ARG A 34 2.490 -3.116 -0.910 1.00 0.00 N ATOM 464 CA ARG A 34 3.297 -4.043 -1.670 1.00 0.00 C ATOM 465 C ARG A 34 2.931 -5.457 -1.265 1.00 0.00 C ATOM 466 O ARG A 34 2.553 -5.695 -0.112 1.00 0.00 O ATOM 467 CB ARG A 34 4.786 -3.801 -1.419 1.00 0.00 C ATOM 468 CG ARG A 34 5.236 -2.384 -1.728 1.00 0.00 C ATOM 469 CD ARG A 34 5.170 -2.098 -3.217 1.00 0.00 C ATOM 470 NE ARG A 34 5.234 -0.665 -3.504 1.00 0.00 N ATOM 471 CZ ARG A 34 5.295 -0.150 -4.732 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.367 -0.950 -5.792 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.283 1.167 -4.898 1.00 0.00 N ATOM 0 H ARG A 34 2.717 -3.085 0.084 1.00 0.00 H new ATOM 0 HA ARG A 34 3.104 -3.895 -2.733 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.010 -4.024 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.365 -4.497 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.606 -1.675 -1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.256 -2.238 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.993 -2.605 -3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.246 -2.508 -3.624 1.00 0.00 H new ATOM 0 HE ARG A 34 5.232 -0.019 -2.715 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.376 -1.962 -5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.413 -0.551 -6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.227 1.783 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.330 1.563 -5.837 1.00 0.00 H new ATOM 487 N PRO A 35 3.047 -6.408 -2.198 1.00 0.00 N ATOM 488 CA PRO A 35 2.740 -7.809 -1.933 1.00 0.00 C ATOM 489 C PRO A 35 3.703 -8.377 -0.904 1.00 0.00 C ATOM 490 O PRO A 35 4.843 -7.922 -0.804 1.00 0.00 O ATOM 491 CB PRO A 35 2.915 -8.493 -3.291 1.00 0.00 C ATOM 492 CG PRO A 35 3.776 -7.574 -4.089 1.00 0.00 C ATOM 493 CD PRO A 35 3.511 -6.187 -3.574 1.00 0.00 C ATOM 0 HA PRO A 35 1.740 -7.955 -1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.382 -9.472 -3.181 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.953 -8.652 -3.778 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.829 -7.835 -3.978 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.540 -7.645 -5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.411 -5.572 -3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.758 -5.675 -4.173 1.00 0.00 H new