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 Single : A 16 SER OG : rot 33:sc= 0.22 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 165:sc= 1.22 USER MOD Single : A 24 SER OG : rot -51:sc= 0.861 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -140:sc= 0.892 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.131 -3.981 -1.412 1.00 0.00 N ATOM 26 CA CYS A 2 -8.841 -3.786 -0.772 1.00 0.00 C ATOM 27 C CYS A 2 -7.791 -3.425 -1.810 1.00 0.00 C ATOM 28 O CYS A 2 -7.977 -3.669 -3.004 1.00 0.00 O ATOM 29 CB CYS A 2 -8.427 -5.037 0.012 1.00 0.00 C ATOM 30 SG CYS A 2 -8.367 -6.565 -0.976 1.00 0.00 S ATOM 0 HA CYS A 2 -8.926 -2.962 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.445 -4.866 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.125 -5.180 0.837 1.00 0.00 H new ATOM 35 N LEU A 3 -6.710 -2.827 -1.348 1.00 0.00 N ATOM 36 CA LEU A 3 -5.622 -2.409 -2.213 1.00 0.00 C ATOM 37 C LEU A 3 -4.712 -3.590 -2.545 1.00 0.00 C ATOM 38 O LEU A 3 -4.232 -4.280 -1.648 1.00 0.00 O ATOM 39 CB LEU A 3 -4.832 -1.300 -1.526 1.00 0.00 C ATOM 40 CG LEU A 3 -5.658 -0.074 -1.136 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.816 0.909 -0.343 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.235 0.596 -2.375 1.00 0.00 C ATOM 0 H LEU A 3 -6.560 -2.617 -0.361 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.033 -2.032 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.366 -1.707 -0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.026 -0.983 -2.188 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.484 -0.404 -0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.422 1.774 -0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.451 0.427 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.969 1.233 -0.948 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.820 1.467 -2.079 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.423 0.910 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.876 -0.109 -2.905 1.00 0.00 H new ATOM 54 N ALA A 4 -4.492 -3.819 -3.832 1.00 0.00 N ATOM 55 CA ALA A 4 -3.656 -4.928 -4.288 1.00 0.00 C ATOM 56 C ALA A 4 -2.164 -4.609 -4.174 1.00 0.00 C ATOM 57 O ALA A 4 -1.757 -3.717 -3.422 1.00 0.00 O ATOM 58 CB ALA A 4 -4.020 -5.277 -5.722 1.00 0.00 C ATOM 0 H ALA A 4 -4.881 -3.251 -4.584 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.846 -5.785 -3.641 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.398 -6.104 -6.064 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.069 -5.568 -5.770 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.854 -4.410 -6.361 1.00 0.00 H new ATOM 64 N GLU A 5 -1.353 -5.346 -4.922 1.00 0.00 N ATOM 65 CA GLU A 5 0.089 -5.153 -4.913 1.00 0.00 C ATOM 66 C GLU A 5 0.475 -3.848 -5.595 1.00 0.00 C ATOM 67 O GLU A 5 0.050 -3.562 -6.713 1.00 0.00 O ATOM 68 CB GLU A 5 0.829 -6.330 -5.569 1.00 0.00 C ATOM 69 CG GLU A 5 0.167 -6.881 -6.822 1.00 0.00 C ATOM 70 CD GLU A 5 -0.964 -7.837 -6.502 1.00 0.00 C ATOM 71 OE1 GLU A 5 -0.690 -8.905 -5.916 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.124 -7.503 -6.805 1.00 0.00 O ATOM 0 H GLU A 5 -1.673 -6.087 -5.546 1.00 0.00 H new ATOM 0 HA GLU A 5 0.393 -5.104 -3.867 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.840 -6.010 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.921 -7.135 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.217 -6.055 -7.421 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.913 -7.394 -7.429 1.00 0.00 H new ATOM 79 N ALA A 6 1.268 -3.062 -4.877 1.00 0.00 N ATOM 80 CA ALA A 6 1.740 -1.759 -5.340 1.00 0.00 C ATOM 81 C ALA A 6 0.572 -0.801 -5.514 1.00 0.00 C ATOM 82 O ALA A 6 0.528 -0.020 -6.462 1.00 0.00 O ATOM 83 CB ALA A 6 2.539 -1.890 -6.633 1.00 0.00 C ATOM 0 H ALA A 6 1.606 -3.312 -3.948 1.00 0.00 H new ATOM 0 HA ALA A 6 2.407 -1.350 -4.581 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.877 -0.904 -6.953 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.403 -2.533 -6.463 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.909 -2.327 -7.408 1.00 0.00 H new ATOM 89 N ALA A 7 -0.382 -0.871 -4.595 1.00 0.00 N ATOM 90 CA ALA A 7 -1.560 -0.009 -4.672 1.00 0.00 C ATOM 91 C ALA A 7 -1.451 1.186 -3.734 1.00 0.00 C ATOM 92 O ALA A 7 -1.112 1.029 -2.565 1.00 0.00 O ATOM 93 CB ALA A 7 -2.819 -0.802 -4.374 1.00 0.00 C ATOM 0 H ALA A 7 -0.367 -1.506 -3.797 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.616 0.377 -5.690 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.686 -0.145 -4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.922 -1.608 -5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.754 -1.224 -3.371 1.00 0.00 H new ATOM 99 N ASP A 8 -1.747 2.371 -4.260 1.00 0.00 N ATOM 100 CA ASP A 8 -1.692 3.611 -3.482 1.00 0.00 C ATOM 101 C ASP A 8 -2.685 3.564 -2.321 1.00 0.00 C ATOM 102 O ASP A 8 -3.846 3.188 -2.500 1.00 0.00 O ATOM 103 CB ASP A 8 -1.999 4.813 -4.381 1.00 0.00 C ATOM 104 CG ASP A 8 -1.703 6.146 -3.715 1.00 0.00 C ATOM 105 OD1 ASP A 8 -1.103 6.149 -2.622 1.00 0.00 O ATOM 106 OD2 ASP A 8 -2.047 7.194 -4.302 1.00 0.00 O ATOM 0 H ASP A 8 -2.030 2.502 -5.231 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.686 3.716 -3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.413 4.733 -5.297 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.049 4.784 -4.671 1.00 0.00 H new ATOM 111 N CYS A 9 -2.220 3.941 -1.140 1.00 0.00 N ATOM 112 CA CYS A 9 -3.056 3.940 0.049 1.00 0.00 C ATOM 113 C CYS A 9 -3.701 5.302 0.259 1.00 0.00 C ATOM 114 O CYS A 9 -3.167 6.330 -0.155 1.00 0.00 O ATOM 115 CB CYS A 9 -2.238 3.578 1.288 1.00 0.00 C ATOM 116 SG CYS A 9 -1.016 2.252 1.020 1.00 0.00 S ATOM 0 H CYS A 9 -1.262 4.253 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.835 3.192 -0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.718 4.469 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.919 3.273 2.082 1.00 0.00 H new ATOM 200 N SER A 16 -8.362 -0.486 2.434 1.00 0.00 N ATOM 201 CA SER A 16 -7.298 -1.127 3.181 1.00 0.00 C ATOM 202 C SER A 16 -6.559 -2.105 2.277 1.00 0.00 C ATOM 203 O SER A 16 -7.142 -2.642 1.342 1.00 0.00 O ATOM 204 CB SER A 16 -7.872 -1.850 4.395 1.00 0.00 C ATOM 205 OG SER A 16 -8.741 -0.996 5.119 1.00 0.00 O ATOM 0 HA SER A 16 -6.596 -0.371 3.532 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.413 -2.740 4.073 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.062 -2.186 5.042 1.00 0.00 H new ATOM 0 HG SER A 16 -9.196 -0.389 4.498 1.00 0.00 H new ATOM 211 N CYS A 17 -5.285 -2.323 2.543 1.00 0.00 N ATOM 212 CA CYS A 17 -4.479 -3.236 1.737 1.00 0.00 C ATOM 213 C CYS A 17 -4.987 -4.670 1.857 1.00 0.00 C ATOM 214 O CYS A 17 -5.346 -5.115 2.948 1.00 0.00 O ATOM 215 CB CYS A 17 -3.017 -3.201 2.190 1.00 0.00 C ATOM 216 SG CYS A 17 -2.287 -1.537 2.300 1.00 0.00 S ATOM 0 H CYS A 17 -4.780 -1.882 3.312 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.558 -2.910 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.943 -3.679 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.423 -3.797 1.497 1.00 0.00 H new ATOM 221 N CYS A 18 -4.979 -5.400 0.744 1.00 0.00 N ATOM 222 CA CYS A 18 -5.391 -6.796 0.747 1.00 0.00 C ATOM 223 C CYS A 18 -4.393 -7.574 1.574 1.00 0.00 C ATOM 224 O CYS A 18 -3.217 -7.241 1.593 1.00 0.00 O ATOM 225 CB CYS A 18 -5.439 -7.375 -0.676 1.00 0.00 C ATOM 226 SG CYS A 18 -6.532 -6.489 -1.837 1.00 0.00 S ATOM 0 H CYS A 18 -4.692 -5.046 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.394 -6.871 1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.428 -7.379 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.763 -8.414 -0.618 1.00 0.00 H new ATOM 231 N LYS A 19 -4.853 -8.584 2.269 1.00 0.00 N ATOM 232 CA LYS A 19 -3.970 -9.368 3.104 1.00 0.00 C ATOM 233 C LYS A 19 -3.167 -10.361 2.268 1.00 0.00 C ATOM 234 O LYS A 19 -3.691 -10.952 1.325 1.00 0.00 O ATOM 235 CB LYS A 19 -4.775 -10.100 4.172 1.00 0.00 C ATOM 236 CG LYS A 19 -5.917 -10.938 3.618 1.00 0.00 C ATOM 237 CD LYS A 19 -6.612 -11.727 4.714 1.00 0.00 C ATOM 238 CE LYS A 19 -5.705 -12.799 5.299 1.00 0.00 C ATOM 239 NZ LYS A 19 -6.398 -13.613 6.335 1.00 0.00 N ATOM 0 H LYS A 19 -5.828 -8.884 2.275 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.267 -8.692 3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.105 -10.747 4.738 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.180 -9.369 4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.639 -10.289 3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.533 -11.623 2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.930 -11.048 5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.512 -12.192 4.312 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.354 -13.452 4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.824 -12.329 5.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.744 -14.331 6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.711 -12.995 7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.224 -14.083 5.912 1.00 0.00 H new ATOM 253 N PRO A 20 -1.879 -10.546 2.596 1.00 0.00 N ATOM 254 CA PRO A 20 -1.212 -9.873 3.700 1.00 0.00 C ATOM 255 C PRO A 20 -0.316 -8.710 3.253 1.00 0.00 C ATOM 256 O PRO A 20 0.760 -8.500 3.813 1.00 0.00 O ATOM 257 CB PRO A 20 -0.359 -11.013 4.252 1.00 0.00 C ATOM 258 CG PRO A 20 0.000 -11.846 3.050 1.00 0.00 C ATOM 259 CD PRO A 20 -0.945 -11.456 1.930 1.00 0.00 C ATOM 0 HA PRO A 20 -1.909 -9.413 4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.533 -10.633 4.750 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.910 -11.598 4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.035 -11.671 2.757 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.092 -12.908 3.278 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.420 -10.967 1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.455 -12.323 1.511 1.00 0.00 H new ATOM 267 N TYR A 21 -0.759 -7.958 2.252 1.00 0.00 N ATOM 268 CA TYR A 21 0.012 -6.822 1.748 1.00 0.00 C ATOM 269 C TYR A 21 0.007 -5.693 2.768 1.00 0.00 C ATOM 270 O TYR A 21 -0.971 -5.493 3.488 1.00 0.00 O ATOM 271 CB TYR A 21 -0.526 -6.309 0.400 1.00 0.00 C ATOM 272 CG TYR A 21 -0.614 -7.368 -0.686 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.455 -8.470 -0.563 1.00 0.00 C ATOM 274 CD2 TYR A 21 0.157 -7.266 -1.834 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.522 -9.434 -1.550 1.00 0.00 C ATOM 276 CE2 TYR A 21 0.093 -8.225 -2.826 1.00 0.00 C ATOM 277 CZ TYR A 21 -0.746 -9.307 -2.679 1.00 0.00 C ATOM 278 OH TYR A 21 -0.804 -10.265 -3.662 1.00 0.00 O ATOM 0 H TYR A 21 -1.646 -8.112 1.773 1.00 0.00 H new ATOM 0 HA TYR A 21 1.033 -7.168 1.586 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.517 -5.884 0.557 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.116 -5.500 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.067 -8.573 0.321 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.819 -6.422 -1.955 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.180 -10.283 -1.436 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.699 -8.127 -3.714 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.389 -9.920 -4.480 1.00 0.00 H new ATOM 288 N LEU A 22 1.110 -4.971 2.835 1.00 0.00 N ATOM 289 CA LEU A 22 1.244 -3.876 3.781 1.00 0.00 C ATOM 290 C LEU A 22 1.585 -2.574 3.066 1.00 0.00 C ATOM 291 O LEU A 22 2.385 -2.561 2.129 1.00 0.00 O ATOM 292 CB LEU A 22 2.328 -4.217 4.808 1.00 0.00 C ATOM 293 CG LEU A 22 2.600 -3.140 5.862 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.377 -2.927 6.741 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.807 -3.519 6.708 1.00 0.00 C ATOM 0 H LEU A 22 1.928 -5.122 2.245 1.00 0.00 H new ATOM 0 HA LEU A 22 0.291 -3.738 4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.043 -5.137 5.319 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.257 -4.422 4.276 1.00 0.00 H new ATOM 0 HG LEU A 22 2.817 -2.203 5.348 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.592 -2.158 7.483 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.536 -2.611 6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.126 -3.859 7.247 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.987 -2.744 7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.616 -4.467 7.211 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.683 -3.618 6.068 1.00 0.00 H new ATOM 307 N CYS A 23 0.975 -1.483 3.516 1.00 0.00 N ATOM 308 CA CYS A 23 1.217 -0.172 2.930 1.00 0.00 C ATOM 309 C CYS A 23 2.619 0.307 3.282 1.00 0.00 C ATOM 310 O CYS A 23 2.992 0.349 4.453 1.00 0.00 O ATOM 311 CB CYS A 23 0.177 0.836 3.422 1.00 0.00 C ATOM 312 SG CYS A 23 0.268 2.449 2.581 1.00 0.00 S ATOM 0 H CYS A 23 0.307 -1.482 4.287 1.00 0.00 H new ATOM 0 HA CYS A 23 1.132 -0.255 1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.819 0.417 3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.308 0.987 4.494 1.00 0.00 H new ATOM 317 N SER A 24 3.397 0.656 2.269 1.00 0.00 N ATOM 318 CA SER A 24 4.752 1.118 2.492 1.00 0.00 C ATOM 319 C SER A 24 4.836 2.640 2.427 1.00 0.00 C ATOM 320 O SER A 24 4.382 3.262 1.461 1.00 0.00 O ATOM 321 CB SER A 24 5.711 0.484 1.478 1.00 0.00 C ATOM 322 OG SER A 24 5.317 0.758 0.144 1.00 0.00 O ATOM 0 H SER A 24 3.112 0.627 1.290 1.00 0.00 H new ATOM 0 HA SER A 24 5.049 0.808 3.494 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.720 0.862 1.645 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.745 -0.594 1.634 1.00 0.00 H new ATOM 0 HG SER A 24 4.372 0.526 0.028 1.00 0.00 H new ATOM 328 N CYS A 25 5.435 3.216 3.460 1.00 0.00 N ATOM 329 CA CYS A 25 5.629 4.655 3.566 1.00 0.00 C ATOM 330 C CYS A 25 7.121 4.943 3.661 1.00 0.00 C ATOM 331 O CYS A 25 7.623 5.330 4.716 1.00 0.00 O ATOM 332 CB CYS A 25 4.917 5.223 4.799 1.00 0.00 C ATOM 333 SG CYS A 25 3.115 5.403 4.621 1.00 0.00 S ATOM 0 H CYS A 25 5.803 2.693 4.255 1.00 0.00 H new ATOM 0 HA CYS A 25 5.204 5.132 2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.121 4.574 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.345 6.198 5.032 1.00 0.00 H new ATOM 338 N ILE A 26 7.829 4.708 2.563 1.00 0.00 N ATOM 339 CA ILE A 26 9.282 4.898 2.502 1.00 0.00 C ATOM 340 C ILE A 26 9.701 6.371 2.539 1.00 0.00 C ATOM 341 O ILE A 26 10.552 6.795 1.763 1.00 0.00 O ATOM 342 CB ILE A 26 9.873 4.239 1.238 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.072 4.642 -0.007 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.901 2.728 1.402 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.638 4.098 -1.302 1.00 0.00 C ATOM 0 H ILE A 26 7.418 4.381 1.689 1.00 0.00 H new ATOM 0 HA ILE A 26 9.679 4.417 3.396 1.00 0.00 H new ATOM 0 HB ILE A 26 10.896 4.590 1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.045 4.293 0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.034 5.730 -0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.320 2.272 0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.517 2.467 2.263 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.887 2.360 1.556 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.018 4.426 -2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.654 4.468 -1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.650 3.009 -1.265 1.00 0.00 H new ATOM 357 N PHE A 27 9.114 7.129 3.463 1.00 0.00 N ATOM 358 CA PHE A 27 9.420 8.551 3.646 1.00 0.00 C ATOM 359 C PHE A 27 9.134 9.368 2.387 1.00 0.00 C ATOM 360 O PHE A 27 9.656 10.468 2.219 1.00 0.00 O ATOM 361 CB PHE A 27 10.881 8.738 4.076 1.00 0.00 C ATOM 362 CG PHE A 27 11.161 8.355 5.505 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.833 7.095 5.985 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.762 9.258 6.368 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.096 6.747 7.296 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.027 8.915 7.680 1.00 0.00 C ATOM 367 CZ PHE A 27 11.693 7.658 8.145 1.00 0.00 C ATOM 0 H PHE A 27 8.409 6.775 4.110 1.00 0.00 H new ATOM 0 HA PHE A 27 8.764 8.920 4.434 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.519 8.144 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.159 9.782 3.931 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.367 6.378 5.326 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.026 10.242 6.010 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.835 5.763 7.657 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.495 9.629 8.341 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.898 7.388 9.170 1.00 0.00 H new ATOM 377 N PHE A 28 8.289 8.834 1.519 1.00 0.00 N ATOM 378 CA PHE A 28 7.921 9.513 0.286 1.00 0.00 C ATOM 379 C PHE A 28 6.468 9.237 -0.051 1.00 0.00 C ATOM 380 O PHE A 28 5.985 8.115 0.109 1.00 0.00 O ATOM 381 CB PHE A 28 8.799 9.073 -0.895 1.00 0.00 C ATOM 382 CG PHE A 28 10.193 9.641 -0.890 1.00 0.00 C ATOM 383 CD1 PHE A 28 11.211 9.022 -0.182 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.486 10.787 -1.611 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.493 9.539 -0.189 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.765 11.308 -1.622 1.00 0.00 C ATOM 387 CZ PHE A 28 12.770 10.684 -0.910 1.00 0.00 C ATOM 0 H PHE A 28 7.842 7.926 1.647 1.00 0.00 H new ATOM 0 HA PHE A 28 8.073 10.580 0.450 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.865 7.985 -0.895 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.307 9.363 -1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.000 8.125 0.382 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.705 11.279 -2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.277 9.048 0.369 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.979 12.203 -2.187 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.771 11.090 -0.917 1.00 0.00 H new ATOM 397 N TYR A 29 5.788 10.260 -0.530 1.00 0.00 N ATOM 398 CA TYR A 29 4.395 10.145 -0.920 1.00 0.00 C ATOM 399 C TYR A 29 4.329 9.758 -2.397 1.00 0.00 C ATOM 400 O TYR A 29 5.150 10.219 -3.190 1.00 0.00 O ATOM 401 CB TYR A 29 3.664 11.474 -0.678 1.00 0.00 C ATOM 402 CG TYR A 29 2.154 11.363 -0.722 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.465 10.631 0.239 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.420 11.978 -1.729 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.088 10.515 0.197 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.043 11.868 -1.776 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.618 11.135 -0.813 1.00 0.00 C ATOM 408 OH TYR A 29 -1.988 11.018 -0.860 1.00 0.00 O ATOM 0 H TYR A 29 6.183 11.191 -0.660 1.00 0.00 H new ATOM 0 HA TYR A 29 3.906 9.378 -0.320 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.961 11.869 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.987 12.196 -1.428 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.015 10.145 1.031 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.934 12.551 -2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.432 9.942 0.951 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.513 12.354 -2.564 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.332 11.514 -1.632 1.00 0.00 H new ATOM 418 N PRO A 30 3.374 8.907 -2.794 1.00 0.00 N ATOM 419 CA PRO A 30 2.375 8.328 -1.908 1.00 0.00 C ATOM 420 C PRO A 30 2.762 6.952 -1.364 1.00 0.00 C ATOM 421 O PRO A 30 3.570 6.232 -1.959 1.00 0.00 O ATOM 422 CB PRO A 30 1.168 8.220 -2.832 1.00 0.00 C ATOM 423 CG PRO A 30 1.737 7.975 -4.195 1.00 0.00 C ATOM 424 CD PRO A 30 3.177 8.442 -4.174 1.00 0.00 C ATOM 0 HA PRO A 30 2.221 8.926 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.511 7.405 -2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.574 9.134 -2.812 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.680 6.917 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.169 8.516 -4.951 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.864 7.634 -4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.349 9.242 -4.894 1.00 0.00 H new ATOM 432 N CYS A 31 2.155 6.583 -0.245 1.00 0.00 N ATOM 433 CA CYS A 31 2.399 5.285 0.362 1.00 0.00 C ATOM 434 C CYS A 31 1.602 4.243 -0.401 1.00 0.00 C ATOM 435 O CYS A 31 0.473 4.504 -0.802 1.00 0.00 O ATOM 436 CB CYS A 31 1.978 5.282 1.831 1.00 0.00 C ATOM 437 SG CYS A 31 2.897 6.442 2.891 1.00 0.00 S ATOM 0 H CYS A 31 1.489 7.167 0.261 1.00 0.00 H new ATOM 0 HA CYS A 31 3.465 5.060 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.916 5.521 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.101 4.274 2.228 1.00 0.00 H new ATOM 442 N SER A 32 2.178 3.079 -0.636 1.00 0.00 N ATOM 443 CA SER A 32 1.464 2.063 -1.395 1.00 0.00 C ATOM 444 C SER A 32 1.653 0.662 -0.826 1.00 0.00 C ATOM 445 O SER A 32 2.751 0.291 -0.406 1.00 0.00 O ATOM 446 CB SER A 32 1.909 2.116 -2.859 1.00 0.00 C ATOM 447 OG SER A 32 3.254 2.563 -2.965 1.00 0.00 O ATOM 0 H SER A 32 3.112 2.815 -0.323 1.00 0.00 H new ATOM 0 HA SER A 32 0.399 2.283 -1.323 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.814 1.127 -3.308 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.254 2.784 -3.418 1.00 0.00 H new ATOM 0 HG SER A 32 3.338 3.167 -3.732 1.00 0.00 H new ATOM 453 N CYS A 33 0.570 -0.111 -0.826 1.00 0.00 N ATOM 454 CA CYS A 33 0.591 -1.480 -0.332 1.00 0.00 C ATOM 455 C CYS A 33 1.479 -2.326 -1.214 1.00 0.00 C ATOM 456 O CYS A 33 1.356 -2.284 -2.439 1.00 0.00 O ATOM 457 CB CYS A 33 -0.816 -2.078 -0.313 1.00 0.00 C ATOM 458 SG CYS A 33 -2.090 -0.966 0.365 1.00 0.00 S ATOM 0 H CYS A 33 -0.341 0.194 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 33 0.979 -1.468 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.095 -2.355 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.801 -2.996 0.275 1.00 0.00 H new ATOM 463 N ARG A 34 2.369 -3.079 -0.584 1.00 0.00 N ATOM 464 CA ARG A 34 3.298 -3.948 -1.284 1.00 0.00 C ATOM 465 C ARG A 34 3.157 -5.370 -0.757 1.00 0.00 C ATOM 466 O ARG A 34 2.772 -5.565 0.399 1.00 0.00 O ATOM 467 CB ARG A 34 4.742 -3.469 -1.084 1.00 0.00 C ATOM 468 CG ARG A 34 4.964 -2.001 -1.402 1.00 0.00 C ATOM 469 CD ARG A 34 4.646 -1.676 -2.854 1.00 0.00 C ATOM 470 NE ARG A 34 4.749 -0.241 -3.129 1.00 0.00 N ATOM 471 CZ ARG A 34 5.897 0.439 -3.187 1.00 0.00 C ATOM 472 NH1 ARG A 34 7.063 -0.191 -3.059 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.873 1.751 -3.380 1.00 0.00 N ATOM 0 H ARG A 34 2.466 -3.103 0.431 1.00 0.00 H new ATOM 0 HA ARG A 34 3.066 -3.922 -2.349 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.033 -3.653 -0.050 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.401 -4.068 -1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.340 -1.391 -0.749 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.000 -1.737 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.330 -2.220 -3.506 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.639 -2.019 -3.090 1.00 0.00 H new ATOM 0 HE ARG A 34 3.883 0.275 -3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.084 -1.201 -2.915 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.935 0.336 -3.105 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.981 2.235 -3.483 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.746 2.276 -3.425 1.00 0.00 H new ATOM 487 N PRO A 35 3.460 -6.376 -1.595 1.00 0.00 N ATOM 488 CA PRO A 35 3.370 -7.787 -1.207 1.00 0.00 C ATOM 489 C PRO A 35 4.185 -8.091 0.044 1.00 0.00 C ATOM 490 O PRO A 35 5.258 -7.526 0.247 1.00 0.00 O ATOM 491 CB PRO A 35 3.952 -8.535 -2.407 1.00 0.00 C ATOM 492 CG PRO A 35 3.804 -7.601 -3.556 1.00 0.00 C ATOM 493 CD PRO A 35 3.914 -6.213 -2.987 1.00 0.00 C ATOM 0 HA PRO A 35 2.346 -8.074 -0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.998 -8.793 -2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.418 -9.468 -2.586 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.578 -7.778 -4.303 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.844 -7.743 -4.052 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.937 -5.839 -3.035 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.290 -5.505 -3.532 1.00 0.00 H new