USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 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 Single : A 16 SER OG : rot 30:sc= 0.281 USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0116) USER MOD Single : A 21 TYR OH : rot 105:sc= 0.723 USER MOD Single : A 24 SER OG : rot -36:sc= 0.99 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -160:sc= 0.871 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.318 -3.370 -0.401 1.00 0.00 N ATOM 26 CA CYS A 2 -8.922 -3.480 -0.023 1.00 0.00 C ATOM 27 C CYS A 2 -8.015 -3.113 -1.187 1.00 0.00 C ATOM 28 O CYS A 2 -8.457 -3.035 -2.336 1.00 0.00 O ATOM 29 CB CYS A 2 -8.596 -4.878 0.511 1.00 0.00 C ATOM 30 SG CYS A 2 -8.740 -6.223 -0.706 1.00 0.00 S ATOM 0 HA CYS A 2 -8.740 -2.770 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.579 -4.872 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.260 -5.094 1.348 1.00 0.00 H new ATOM 35 N LEU A 3 -6.759 -2.844 -0.867 1.00 0.00 N ATOM 36 CA LEU A 3 -5.769 -2.442 -1.857 1.00 0.00 C ATOM 37 C LEU A 3 -4.844 -3.602 -2.227 1.00 0.00 C ATOM 38 O LEU A 3 -4.260 -4.237 -1.357 1.00 0.00 O ATOM 39 CB LEU A 3 -4.966 -1.281 -1.291 1.00 0.00 C ATOM 40 CG LEU A 3 -5.799 -0.055 -0.919 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.941 0.972 -0.210 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.446 0.551 -2.157 1.00 0.00 C ATOM 0 H LEU A 3 -6.396 -2.898 0.085 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.280 -2.136 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.431 -1.623 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.214 -0.985 -2.023 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.591 -0.371 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.549 1.839 0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.527 0.535 0.699 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.128 1.282 -0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.035 1.423 -1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.671 0.852 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.096 -0.187 -2.626 1.00 0.00 H new ATOM 54 N ALA A 4 -4.720 -3.876 -3.519 1.00 0.00 N ATOM 55 CA ALA A 4 -3.879 -4.974 -3.991 1.00 0.00 C ATOM 56 C ALA A 4 -2.393 -4.606 -4.010 1.00 0.00 C ATOM 57 O ALA A 4 -1.956 -3.666 -3.339 1.00 0.00 O ATOM 58 CB ALA A 4 -4.336 -5.415 -5.373 1.00 0.00 C ATOM 0 H ALA A 4 -5.189 -3.355 -4.260 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.990 -5.799 -3.288 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.706 -6.234 -5.721 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.372 -5.750 -5.324 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.258 -4.578 -6.066 1.00 0.00 H new ATOM 64 N GLU A 5 -1.627 -5.374 -4.771 1.00 0.00 N ATOM 65 CA GLU A 5 -0.195 -5.176 -4.893 1.00 0.00 C ATOM 66 C GLU A 5 0.142 -3.861 -5.585 1.00 0.00 C ATOM 67 O GLU A 5 -0.387 -3.544 -6.651 1.00 0.00 O ATOM 68 CB GLU A 5 0.462 -6.351 -5.640 1.00 0.00 C ATOM 69 CG GLU A 5 -0.143 -6.661 -7.007 1.00 0.00 C ATOM 70 CD GLU A 5 -1.425 -7.476 -6.932 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.833 -7.853 -5.810 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.021 -7.741 -7.992 1.00 0.00 O ATOM 0 H GLU A 5 -1.985 -6.154 -5.322 1.00 0.00 H new ATOM 0 HA GLU A 5 0.206 -5.133 -3.881 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.522 -6.134 -5.769 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.393 -7.243 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.347 -5.725 -7.526 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.589 -7.204 -7.605 1.00 0.00 H new ATOM 79 N ALA A 6 1.024 -3.106 -4.941 1.00 0.00 N ATOM 80 CA ALA A 6 1.480 -1.806 -5.432 1.00 0.00 C ATOM 81 C ALA A 6 0.320 -0.829 -5.552 1.00 0.00 C ATOM 82 O ALA A 6 0.223 -0.074 -6.519 1.00 0.00 O ATOM 83 CB ALA A 6 2.210 -1.954 -6.764 1.00 0.00 C ATOM 0 H ALA A 6 1.448 -3.379 -4.055 1.00 0.00 H new ATOM 0 HA ALA A 6 2.183 -1.400 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.540 -0.974 -7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.076 -2.603 -6.634 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.537 -2.391 -7.501 1.00 0.00 H new ATOM 89 N ALA A 7 -0.564 -0.848 -4.567 1.00 0.00 N ATOM 90 CA ALA A 7 -1.723 0.041 -4.589 1.00 0.00 C ATOM 91 C ALA A 7 -1.557 1.203 -3.620 1.00 0.00 C ATOM 92 O ALA A 7 -1.191 1.001 -2.469 1.00 0.00 O ATOM 93 CB ALA A 7 -2.991 -0.735 -4.275 1.00 0.00 C ATOM 0 H ALA A 7 -0.507 -1.458 -3.752 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.802 0.457 -5.593 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.846 -0.059 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.131 -1.519 -5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.907 -1.184 -3.285 1.00 0.00 H new ATOM 99 N ASP A 8 -1.834 2.413 -4.094 1.00 0.00 N ATOM 100 CA ASP A 8 -1.726 3.620 -3.270 1.00 0.00 C ATOM 101 C ASP A 8 -2.616 3.509 -2.037 1.00 0.00 C ATOM 102 O ASP A 8 -3.773 3.095 -2.140 1.00 0.00 O ATOM 103 CB ASP A 8 -2.118 4.854 -4.093 1.00 0.00 C ATOM 104 CG ASP A 8 -2.033 6.155 -3.308 1.00 0.00 C ATOM 105 OD1 ASP A 8 -2.854 6.364 -2.390 1.00 0.00 O ATOM 106 OD2 ASP A 8 -1.143 6.970 -3.616 1.00 0.00 O ATOM 0 H ASP A 8 -2.138 2.588 -5.052 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.692 3.724 -2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.468 4.921 -4.965 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.135 4.727 -4.463 1.00 0.00 H new ATOM 111 N CYS A 9 -2.080 3.875 -0.880 1.00 0.00 N ATOM 112 CA CYS A 9 -2.843 3.812 0.354 1.00 0.00 C ATOM 113 C CYS A 9 -2.823 5.124 1.106 1.00 0.00 C ATOM 114 O CYS A 9 -1.790 5.781 1.244 1.00 0.00 O ATOM 115 CB CYS A 9 -2.348 2.695 1.267 1.00 0.00 C ATOM 116 SG CYS A 9 -0.570 2.318 1.120 1.00 0.00 S ATOM 0 H CYS A 9 -1.125 4.216 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.871 3.599 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.563 2.967 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.916 1.790 1.051 1.00 0.00 H new ATOM 200 N SER A 16 -8.082 -0.546 3.460 1.00 0.00 N ATOM 201 CA SER A 16 -6.959 -1.303 3.983 1.00 0.00 C ATOM 202 C SER A 16 -6.417 -2.224 2.899 1.00 0.00 C ATOM 203 O SER A 16 -7.166 -2.695 2.052 1.00 0.00 O ATOM 204 CB SER A 16 -7.393 -2.120 5.194 1.00 0.00 C ATOM 205 OG SER A 16 -8.149 -1.328 6.092 1.00 0.00 O ATOM 0 HA SER A 16 -6.175 -0.612 4.293 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.986 -2.974 4.868 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.515 -2.517 5.703 1.00 0.00 H new ATOM 0 HG SER A 16 -8.630 -0.636 5.592 1.00 0.00 H new ATOM 211 N CYS A 17 -5.122 -2.463 2.916 1.00 0.00 N ATOM 212 CA CYS A 17 -4.493 -3.321 1.919 1.00 0.00 C ATOM 213 C CYS A 17 -4.998 -4.759 2.030 1.00 0.00 C ATOM 214 O CYS A 17 -5.162 -5.283 3.137 1.00 0.00 O ATOM 215 CB CYS A 17 -2.977 -3.313 2.102 1.00 0.00 C ATOM 216 SG CYS A 17 -2.259 -1.658 2.344 1.00 0.00 S ATOM 0 H CYS A 17 -4.479 -2.077 3.608 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.752 -2.931 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.723 -3.935 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.515 -3.772 1.228 1.00 0.00 H new ATOM 221 N CYS A 18 -5.204 -5.398 0.884 1.00 0.00 N ATOM 222 CA CYS A 18 -5.635 -6.785 0.841 1.00 0.00 C ATOM 223 C CYS A 18 -4.553 -7.624 1.470 1.00 0.00 C ATOM 224 O CYS A 18 -3.373 -7.329 1.317 1.00 0.00 O ATOM 225 CB CYS A 18 -5.853 -7.262 -0.602 1.00 0.00 C ATOM 226 SG CYS A 18 -6.933 -6.205 -1.631 1.00 0.00 S ATOM 0 H CYS A 18 -5.077 -4.971 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.581 -6.879 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.881 -7.341 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.278 -8.265 -0.573 1.00 0.00 H new ATOM 231 N LYS A 19 -4.933 -8.653 2.182 1.00 0.00 N ATOM 232 CA LYS A 19 -3.949 -9.493 2.813 1.00 0.00 C ATOM 233 C LYS A 19 -3.378 -10.474 1.795 1.00 0.00 C ATOM 234 O LYS A 19 -4.062 -10.878 0.858 1.00 0.00 O ATOM 235 CB LYS A 19 -4.545 -10.219 4.013 1.00 0.00 C ATOM 236 CG LYS A 19 -5.276 -9.291 4.975 1.00 0.00 C ATOM 237 CD LYS A 19 -4.351 -8.205 5.507 1.00 0.00 C ATOM 238 CE LYS A 19 -5.110 -7.153 6.302 1.00 0.00 C ATOM 239 NZ LYS A 19 -5.761 -7.726 7.512 1.00 0.00 N ATOM 0 H LYS A 19 -5.903 -8.927 2.338 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.135 -8.870 3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.237 -10.983 3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.748 -10.734 4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.124 -8.832 4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.677 -9.869 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.587 -8.657 6.139 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.834 -7.728 4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.424 -6.361 6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.868 -6.695 5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.238 -6.968 8.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.460 -8.441 7.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.041 -8.170 8.117 1.00 0.00 H new ATOM 253 N PRO A 20 -2.104 -10.834 1.956 1.00 0.00 N ATOM 254 CA PRO A 20 -1.287 -10.364 3.055 1.00 0.00 C ATOM 255 C PRO A 20 -0.386 -9.169 2.699 1.00 0.00 C ATOM 256 O PRO A 20 0.725 -9.058 3.224 1.00 0.00 O ATOM 257 CB PRO A 20 -0.443 -11.601 3.347 1.00 0.00 C ATOM 258 CG PRO A 20 -0.256 -12.267 2.014 1.00 0.00 C ATOM 259 CD PRO A 20 -1.357 -11.764 1.102 1.00 0.00 C ATOM 0 HA PRO A 20 -1.885 -9.991 3.887 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.515 -11.330 3.790 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.945 -12.264 4.052 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.724 -12.030 1.600 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.306 -13.351 2.115 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.953 -11.265 0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.988 -12.578 0.746 1.00 0.00 H new ATOM 267 N TYR A 21 -0.859 -8.277 1.829 1.00 0.00 N ATOM 268 CA TYR A 21 -0.073 -7.102 1.445 1.00 0.00 C ATOM 269 C TYR A 21 -0.103 -6.063 2.560 1.00 0.00 C ATOM 270 O TYR A 21 -0.964 -6.112 3.442 1.00 0.00 O ATOM 271 CB TYR A 21 -0.573 -6.467 0.137 1.00 0.00 C ATOM 272 CG TYR A 21 -0.763 -7.442 -1.008 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.896 -8.243 -1.096 1.00 0.00 C ATOM 274 CD2 TYR A 21 0.192 -7.552 -2.007 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.069 -9.122 -2.147 1.00 0.00 C ATOM 276 CE2 TYR A 21 0.028 -8.431 -3.058 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.104 -9.212 -3.124 1.00 0.00 C ATOM 278 OH TYR A 21 -1.273 -10.075 -4.178 1.00 0.00 O ATOM 0 H TYR A 21 -1.773 -8.343 1.380 1.00 0.00 H new ATOM 0 HA TYR A 21 0.949 -7.441 1.279 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.522 -5.967 0.331 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.135 -5.698 -0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.654 -8.177 -0.329 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.080 -6.939 -1.962 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.956 -9.735 -2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.784 -8.506 -3.825 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.517 -9.568 -4.980 1.00 0.00 H new ATOM 288 N LEU A 22 0.843 -5.134 2.528 1.00 0.00 N ATOM 289 CA LEU A 22 0.918 -4.104 3.551 1.00 0.00 C ATOM 290 C LEU A 22 1.319 -2.754 2.958 1.00 0.00 C ATOM 291 O LEU A 22 2.174 -2.680 2.073 1.00 0.00 O ATOM 292 CB LEU A 22 1.918 -4.525 4.632 1.00 0.00 C ATOM 293 CG LEU A 22 2.097 -3.533 5.786 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.803 -3.383 6.571 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.227 -3.981 6.701 1.00 0.00 C ATOM 0 H LEU A 22 1.564 -5.074 1.809 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.072 -3.989 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.599 -5.482 5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.888 -4.688 4.162 1.00 0.00 H new ATOM 0 HG LEU A 22 2.356 -2.561 5.366 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.952 -2.674 7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.017 -3.017 5.910 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.511 -4.350 6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.341 -3.266 7.515 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.995 -4.964 7.111 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.156 -4.035 6.133 1.00 0.00 H new ATOM 307 N CYS A 23 0.691 -1.693 3.459 1.00 0.00 N ATOM 308 CA CYS A 23 0.965 -0.334 3.007 1.00 0.00 C ATOM 309 C CYS A 23 2.369 0.074 3.420 1.00 0.00 C ATOM 310 O CYS A 23 2.768 -0.130 4.567 1.00 0.00 O ATOM 311 CB CYS A 23 -0.061 0.638 3.601 1.00 0.00 C ATOM 312 SG CYS A 23 0.116 2.361 3.030 1.00 0.00 S ATOM 0 H CYS A 23 -0.020 -1.752 4.188 1.00 0.00 H new ATOM 0 HA CYS A 23 0.890 -0.301 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.063 0.287 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.024 0.618 4.688 1.00 0.00 H new ATOM 317 N SER A 24 3.124 0.634 2.492 1.00 0.00 N ATOM 318 CA SER A 24 4.479 1.043 2.793 1.00 0.00 C ATOM 319 C SER A 24 4.672 2.542 2.592 1.00 0.00 C ATOM 320 O SER A 24 4.355 3.094 1.532 1.00 0.00 O ATOM 321 CB SER A 24 5.481 0.254 1.942 1.00 0.00 C ATOM 322 OG SER A 24 5.273 0.471 0.557 1.00 0.00 O ATOM 0 H SER A 24 2.824 0.814 1.534 1.00 0.00 H new ATOM 0 HA SER A 24 4.663 0.824 3.845 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.496 0.548 2.209 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.388 -0.809 2.162 1.00 0.00 H new ATOM 0 HG SER A 24 4.313 0.562 0.381 1.00 0.00 H new ATOM 328 N CYS A 25 5.217 3.177 3.619 1.00 0.00 N ATOM 329 CA CYS A 25 5.509 4.602 3.608 1.00 0.00 C ATOM 330 C CYS A 25 7.019 4.777 3.715 1.00 0.00 C ATOM 331 O CYS A 25 7.527 5.270 4.721 1.00 0.00 O ATOM 332 CB CYS A 25 4.820 5.318 4.775 1.00 0.00 C ATOM 333 SG CYS A 25 3.009 5.440 4.629 1.00 0.00 S ATOM 0 H CYS A 25 5.471 2.713 4.491 1.00 0.00 H new ATOM 0 HA CYS A 25 5.134 5.040 2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.062 4.793 5.699 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.233 6.323 4.862 1.00 0.00 H new ATOM 338 N ILE A 26 7.731 4.315 2.691 1.00 0.00 N ATOM 339 CA ILE A 26 9.198 4.360 2.659 1.00 0.00 C ATOM 340 C ILE A 26 9.766 5.775 2.513 1.00 0.00 C ATOM 341 O ILE A 26 10.655 6.005 1.700 1.00 0.00 O ATOM 342 CB ILE A 26 9.750 3.475 1.522 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.023 3.771 0.203 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.622 2.006 1.896 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.566 3.003 -0.982 1.00 0.00 C ATOM 0 H ILE A 26 7.313 3.899 1.859 1.00 0.00 H new ATOM 0 HA ILE A 26 9.521 3.978 3.627 1.00 0.00 H new ATOM 0 HB ILE A 26 10.806 3.705 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.965 3.536 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.091 4.839 -0.006 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.014 1.389 1.087 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.187 1.812 2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.572 1.763 2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.001 3.266 -1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.616 3.256 -1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.473 1.933 -0.796 1.00 0.00 H new ATOM 357 N PHE A 27 9.261 6.701 3.325 1.00 0.00 N ATOM 358 CA PHE A 27 9.715 8.094 3.328 1.00 0.00 C ATOM 359 C PHE A 27 9.525 8.767 1.969 1.00 0.00 C ATOM 360 O PHE A 27 10.153 9.783 1.676 1.00 0.00 O ATOM 361 CB PHE A 27 11.185 8.184 3.760 1.00 0.00 C ATOM 362 CG PHE A 27 11.411 7.968 5.234 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.950 6.823 5.866 1.00 0.00 C ATOM 364 CD2 PHE A 27 12.090 8.914 5.985 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.162 6.627 7.218 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.304 8.723 7.337 1.00 0.00 C ATOM 367 CZ PHE A 27 11.840 7.578 7.954 1.00 0.00 C ATOM 0 H PHE A 27 8.523 6.508 4.002 1.00 0.00 H new ATOM 0 HA PHE A 27 9.096 8.628 4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.761 7.445 3.204 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.573 9.164 3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.419 6.076 5.295 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.456 9.811 5.508 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.798 5.731 7.698 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.834 9.469 7.911 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.007 7.427 9.010 1.00 0.00 H new ATOM 377 N PHE A 28 8.641 8.211 1.158 1.00 0.00 N ATOM 378 CA PHE A 28 8.351 8.766 -0.154 1.00 0.00 C ATOM 379 C PHE A 28 6.855 8.805 -0.381 1.00 0.00 C ATOM 380 O PHE A 28 6.142 7.847 -0.082 1.00 0.00 O ATOM 381 CB PHE A 28 9.008 7.958 -1.279 1.00 0.00 C ATOM 382 CG PHE A 28 10.474 8.239 -1.488 1.00 0.00 C ATOM 383 CD1 PHE A 28 11.418 7.855 -0.550 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.905 8.879 -2.640 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.762 8.107 -0.752 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.247 9.133 -2.848 1.00 0.00 C ATOM 387 CZ PHE A 28 13.177 8.746 -1.903 1.00 0.00 C ATOM 0 H PHE A 28 8.109 7.371 1.386 1.00 0.00 H new ATOM 0 HA PHE A 28 8.763 9.775 -0.175 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.883 6.897 -1.065 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.478 8.160 -2.210 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.100 7.352 0.351 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.183 9.183 -3.384 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.486 7.804 -0.010 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.569 9.634 -3.749 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.227 8.943 -2.064 1.00 0.00 H new ATOM 397 N TYR A 29 6.396 9.916 -0.914 1.00 0.00 N ATOM 398 CA TYR A 29 4.988 10.105 -1.208 1.00 0.00 C ATOM 399 C TYR A 29 4.699 9.642 -2.632 1.00 0.00 C ATOM 400 O TYR A 29 5.447 9.969 -3.552 1.00 0.00 O ATOM 401 CB TYR A 29 4.605 11.581 -1.041 1.00 0.00 C ATOM 402 CG TYR A 29 3.115 11.839 -1.100 1.00 0.00 C ATOM 403 CD1 TYR A 29 2.263 11.321 -0.132 1.00 0.00 C ATOM 404 CD2 TYR A 29 2.561 12.594 -2.126 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.901 11.547 -0.186 1.00 0.00 C ATOM 406 CE2 TYR A 29 1.200 12.825 -2.186 1.00 0.00 C ATOM 407 CZ TYR A 29 0.375 12.299 -1.214 1.00 0.00 C ATOM 408 OH TYR A 29 -0.981 12.526 -1.271 1.00 0.00 O ATOM 0 H TYR A 29 6.984 10.713 -1.156 1.00 0.00 H new ATOM 0 HA TYR A 29 4.393 9.514 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.988 11.940 -0.086 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.096 12.164 -1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.672 10.732 0.676 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.204 13.007 -2.889 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.252 11.136 0.573 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.784 13.414 -2.990 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.188 13.075 -2.056 1.00 0.00 H new ATOM 418 N PRO A 30 3.620 8.877 -2.840 1.00 0.00 N ATOM 419 CA PRO A 30 2.701 8.458 -1.795 1.00 0.00 C ATOM 420 C PRO A 30 2.992 7.051 -1.268 1.00 0.00 C ATOM 421 O PRO A 30 3.816 6.318 -1.825 1.00 0.00 O ATOM 422 CB PRO A 30 1.363 8.486 -2.531 1.00 0.00 C ATOM 423 CG PRO A 30 1.691 8.243 -3.980 1.00 0.00 C ATOM 424 CD PRO A 30 3.191 8.350 -4.135 1.00 0.00 C ATOM 0 HA PRO A 30 2.756 9.091 -0.910 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.689 7.720 -2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.863 9.445 -2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.344 7.258 -4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.188 8.973 -4.614 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.645 7.382 -4.347 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.466 9.016 -4.953 1.00 0.00 H new ATOM 432 N CYS A 31 2.290 6.670 -0.211 1.00 0.00 N ATOM 433 CA CYS A 31 2.446 5.347 0.370 1.00 0.00 C ATOM 434 C CYS A 31 1.674 4.343 -0.470 1.00 0.00 C ATOM 435 O CYS A 31 0.637 4.677 -1.038 1.00 0.00 O ATOM 436 CB CYS A 31 1.930 5.318 1.809 1.00 0.00 C ATOM 437 SG CYS A 31 2.733 6.510 2.926 1.00 0.00 S ATOM 0 H CYS A 31 1.606 7.260 0.262 1.00 0.00 H new ATOM 0 HA CYS A 31 3.505 5.091 0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.858 5.513 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.068 4.314 2.210 1.00 0.00 H new ATOM 442 N SER A 32 2.176 3.126 -0.576 1.00 0.00 N ATOM 443 CA SER A 32 1.496 2.124 -1.381 1.00 0.00 C ATOM 444 C SER A 32 1.689 0.714 -0.833 1.00 0.00 C ATOM 445 O SER A 32 2.791 0.337 -0.432 1.00 0.00 O ATOM 446 CB SER A 32 1.985 2.213 -2.829 1.00 0.00 C ATOM 447 OG SER A 32 3.332 2.666 -2.884 1.00 0.00 O ATOM 0 H SER A 32 3.035 2.810 -0.125 1.00 0.00 H new ATOM 0 HA SER A 32 0.427 2.332 -1.343 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.907 1.235 -3.304 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.345 2.893 -3.392 1.00 0.00 H new ATOM 0 HG SER A 32 3.523 3.016 -3.779 1.00 0.00 H new ATOM 453 N CYS A 33 0.606 -0.058 -0.826 1.00 0.00 N ATOM 454 CA CYS A 33 0.637 -1.429 -0.351 1.00 0.00 C ATOM 455 C CYS A 33 1.487 -2.258 -1.281 1.00 0.00 C ATOM 456 O CYS A 33 1.300 -2.218 -2.500 1.00 0.00 O ATOM 457 CB CYS A 33 -0.770 -2.031 -0.289 1.00 0.00 C ATOM 458 SG CYS A 33 -2.024 -0.941 0.461 1.00 0.00 S ATOM 0 H CYS A 33 -0.311 0.251 -1.149 1.00 0.00 H new ATOM 0 HA CYS A 33 1.056 -1.431 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.087 -2.287 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.729 -2.961 0.278 1.00 0.00 H new ATOM 463 N ARG A 34 2.414 -3.000 -0.701 1.00 0.00 N ATOM 464 CA ARG A 34 3.310 -3.855 -1.455 1.00 0.00 C ATOM 465 C ARG A 34 3.109 -5.294 -1.004 1.00 0.00 C ATOM 466 O ARG A 34 2.575 -5.528 0.086 1.00 0.00 O ATOM 467 CB ARG A 34 4.769 -3.439 -1.229 1.00 0.00 C ATOM 468 CG ARG A 34 5.029 -1.952 -1.396 1.00 0.00 C ATOM 469 CD ARG A 34 4.791 -1.483 -2.823 1.00 0.00 C ATOM 470 NE ARG A 34 4.918 -0.029 -2.950 1.00 0.00 N ATOM 471 CZ ARG A 34 6.061 0.651 -2.811 1.00 0.00 C ATOM 472 NH1 ARG A 34 7.210 0.012 -2.599 1.00 0.00 N ATOM 473 NH2 ARG A 34 6.047 1.976 -2.894 1.00 0.00 N ATOM 0 H ARG A 34 2.566 -3.026 0.307 1.00 0.00 H new ATOM 0 HA ARG A 34 3.088 -3.761 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.068 -3.737 -0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.403 -3.987 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.382 -1.394 -0.719 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.057 -1.730 -1.109 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.505 -1.969 -3.488 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.796 -1.790 -3.144 1.00 0.00 H new ATOM 0 HE ARG A 34 4.073 0.503 -3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.224 -1.006 -2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.076 0.541 -2.494 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.169 2.467 -3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.914 2.503 -2.789 1.00 0.00 H new ATOM 487 N PRO A 35 3.531 -6.275 -1.821 1.00 0.00 N ATOM 488 CA PRO A 35 3.400 -7.694 -1.479 1.00 0.00 C ATOM 489 C PRO A 35 4.119 -8.025 -0.178 1.00 0.00 C ATOM 490 O PRO A 35 4.999 -7.285 0.260 1.00 0.00 O ATOM 491 CB PRO A 35 4.057 -8.424 -2.656 1.00 0.00 C ATOM 492 CG PRO A 35 4.889 -7.394 -3.340 1.00 0.00 C ATOM 493 CD PRO A 35 4.179 -6.089 -3.129 1.00 0.00 C ATOM 0 HA PRO A 35 2.360 -7.982 -1.325 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.668 -9.258 -2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.307 -8.837 -3.331 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.895 -7.364 -2.922 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.991 -7.616 -4.402 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.873 -5.248 -3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.451 -5.893 -3.916 1.00 0.00 H new