USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 9 SER OG : rot 170:sc= 0.197 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.00797 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.05! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.582 1.244 0.594 1.00 0.00 N ATOM 40 CA CYS A 3 -9.189 1.531 0.962 1.00 0.00 C ATOM 41 C CYS A 3 -8.297 0.314 0.711 1.00 0.00 C ATOM 42 O CYS A 3 -8.787 -0.814 0.601 1.00 0.00 O ATOM 43 CB CYS A 3 -9.083 1.958 2.440 1.00 0.00 C ATOM 44 SG CYS A 3 -9.621 0.691 3.638 1.00 0.00 S ATOM 0 HA CYS A 3 -8.847 2.354 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.048 2.225 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.681 2.857 2.589 1.00 0.00 H new ATOM 49 N ALA A 4 -6.983 0.561 0.625 1.00 0.00 N ATOM 50 CA ALA A 4 -5.992 -0.493 0.403 1.00 0.00 C ATOM 51 C ALA A 4 -5.559 -1.111 1.737 1.00 0.00 C ATOM 52 O ALA A 4 -5.047 -0.413 2.615 1.00 0.00 O ATOM 53 CB ALA A 4 -4.793 0.070 -0.354 1.00 0.00 C ATOM 0 H ALA A 4 -6.581 1.495 0.707 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.442 -1.281 -0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.060 -0.721 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.122 0.462 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.339 0.872 0.228 1.00 0.00 H new ATOM 59 N GLU A 5 -5.779 -2.424 1.877 1.00 0.00 N ATOM 60 CA GLU A 5 -5.438 -3.148 3.109 1.00 0.00 C ATOM 61 C GLU A 5 -3.991 -3.688 3.070 1.00 0.00 C ATOM 62 O GLU A 5 -3.149 -3.153 2.343 1.00 0.00 O ATOM 63 CB GLU A 5 -6.477 -4.272 3.367 1.00 0.00 C ATOM 64 CG GLU A 5 -6.520 -5.376 2.311 1.00 0.00 C ATOM 65 CD GLU A 5 -7.703 -6.309 2.488 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.560 -7.317 3.209 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.770 -6.029 1.904 1.00 0.00 O ATOM 0 H GLU A 5 -6.193 -3.008 1.151 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.480 -2.451 3.946 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.264 -4.726 4.335 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.467 -3.820 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.564 -4.924 1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.597 -5.954 2.357 1.00 0.00 H new ATOM 74 N GLU A 6 -3.723 -4.745 3.856 1.00 0.00 N ATOM 75 CA GLU A 6 -2.390 -5.359 3.931 1.00 0.00 C ATOM 76 C GLU A 6 -2.155 -6.322 2.759 1.00 0.00 C ATOM 77 O GLU A 6 -2.820 -7.358 2.646 1.00 0.00 O ATOM 78 CB GLU A 6 -2.183 -6.076 5.288 1.00 0.00 C ATOM 79 CG GLU A 6 -3.283 -7.068 5.678 1.00 0.00 C ATOM 80 CD GLU A 6 -3.017 -7.735 7.013 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.459 -7.190 8.047 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.369 -8.803 7.025 1.00 0.00 O ATOM 0 H GLU A 6 -4.419 -5.193 4.452 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.653 -4.560 3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.231 -6.607 5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.103 -5.321 6.071 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.239 -6.547 5.720 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.370 -7.832 4.905 1.00 0.00 H new ATOM 89 N GLY A 7 -1.210 -5.950 1.894 1.00 0.00 N ATOM 90 CA GLY A 7 -0.884 -6.760 0.728 1.00 0.00 C ATOM 91 C GLY A 7 -1.456 -6.185 -0.559 1.00 0.00 C ATOM 92 O GLY A 7 -1.381 -6.822 -1.614 1.00 0.00 O ATOM 0 H GLY A 7 -0.661 -5.095 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.199 -6.840 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.267 -7.770 0.873 1.00 0.00 H new ATOM 96 N GLU A 8 -2.024 -4.977 -0.463 1.00 0.00 N ATOM 97 CA GLU A 8 -2.615 -4.291 -1.610 1.00 0.00 C ATOM 98 C GLU A 8 -1.837 -3.017 -1.931 1.00 0.00 C ATOM 99 O GLU A 8 -1.129 -2.481 -1.074 1.00 0.00 O ATOM 100 CB GLU A 8 -4.091 -3.956 -1.336 1.00 0.00 C ATOM 101 CG GLU A 8 -5.029 -5.158 -1.414 1.00 0.00 C ATOM 102 CD GLU A 8 -5.367 -5.557 -2.840 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.633 -6.388 -3.414 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.368 -5.040 -3.380 1.00 0.00 O ATOM 0 H GLU A 8 -2.085 -4.452 0.410 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.563 -4.957 -2.471 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.173 -3.509 -0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.421 -3.204 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.568 -6.005 -0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.950 -4.928 -0.879 1.00 0.00 H new ATOM 111 N SER A 9 -1.988 -2.530 -3.170 1.00 0.00 N ATOM 112 CA SER A 9 -1.295 -1.323 -3.629 1.00 0.00 C ATOM 113 C SER A 9 -1.993 -0.051 -3.150 1.00 0.00 C ATOM 114 O SER A 9 -3.213 0.089 -3.289 1.00 0.00 O ATOM 115 CB SER A 9 -1.205 -1.325 -5.155 1.00 0.00 C ATOM 116 OG SER A 9 -2.488 -1.426 -5.751 1.00 0.00 O ATOM 0 H SER A 9 -2.588 -2.958 -3.875 1.00 0.00 H new ATOM 0 HA SER A 9 -0.292 -1.332 -3.201 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.717 -0.411 -5.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.584 -2.158 -5.483 1.00 0.00 H new ATOM 0 HG SER A 9 -2.416 -1.256 -6.713 1.00 0.00 H new ATOM 122 N CYS A 10 -1.201 0.867 -2.589 1.00 0.00 N ATOM 123 CA CYS A 10 -1.721 2.138 -2.086 1.00 0.00 C ATOM 124 C CYS A 10 -1.442 3.279 -3.077 1.00 0.00 C ATOM 125 O CYS A 10 -1.322 4.450 -2.690 1.00 0.00 O ATOM 126 CB CYS A 10 -1.126 2.446 -0.704 1.00 0.00 C ATOM 127 SG CYS A 10 0.673 2.740 -0.696 1.00 0.00 S ATOM 0 H CYS A 10 -0.194 0.751 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.803 2.052 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.626 3.325 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.347 1.614 -0.035 1.00 0.00 H new ATOM 132 N GLU A 11 -1.365 2.922 -4.368 1.00 0.00 N ATOM 133 CA GLU A 11 -1.105 3.888 -5.445 1.00 0.00 C ATOM 134 C GLU A 11 -2.393 4.599 -5.895 1.00 0.00 C ATOM 135 O GLU A 11 -2.336 5.592 -6.626 1.00 0.00 O ATOM 136 CB GLU A 11 -0.420 3.182 -6.639 1.00 0.00 C ATOM 137 CG GLU A 11 -1.262 2.103 -7.330 1.00 0.00 C ATOM 138 CD GLU A 11 -1.979 2.625 -8.562 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.394 2.553 -9.664 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.124 3.103 -8.424 1.00 0.00 O ATOM 0 H GLU A 11 -1.480 1.962 -4.693 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.434 4.653 -5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.147 3.935 -7.378 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.507 2.728 -6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.618 1.271 -7.614 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.996 1.712 -6.625 1.00 0.00 H new ATOM 147 N VAL A 12 -3.539 4.075 -5.447 1.00 0.00 N ATOM 148 CA VAL A 12 -4.842 4.631 -5.791 1.00 0.00 C ATOM 149 C VAL A 12 -5.604 5.034 -4.516 1.00 0.00 C ATOM 150 O VAL A 12 -6.251 6.085 -4.478 1.00 0.00 O ATOM 151 CB VAL A 12 -5.665 3.629 -6.681 1.00 0.00 C ATOM 152 CG1 VAL A 12 -5.992 2.316 -5.958 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.933 4.276 -7.230 1.00 0.00 C ATOM 0 H VAL A 12 -3.584 3.257 -4.839 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.693 5.533 -6.385 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.019 3.374 -7.521 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.561 1.666 -6.623 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.066 1.819 -5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.582 2.529 -5.067 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.475 3.554 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.564 4.599 -6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.666 5.139 -7.841 1.00 0.00 H new ATOM 163 N TYR A 13 -5.513 4.184 -3.485 1.00 0.00 N ATOM 164 CA TYR A 13 -6.169 4.426 -2.212 1.00 0.00 C ATOM 165 C TYR A 13 -5.193 4.248 -1.040 1.00 0.00 C ATOM 166 O TYR A 13 -4.220 3.500 -1.153 1.00 0.00 O ATOM 167 CB TYR A 13 -7.344 3.468 -2.042 1.00 0.00 C ATOM 168 CG TYR A 13 -8.637 3.948 -2.667 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.886 3.779 -4.026 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.612 4.563 -1.895 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.069 4.210 -4.593 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.798 4.996 -2.455 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.022 4.818 -3.804 1.00 0.00 C ATOM 174 OH TYR A 13 -12.202 5.248 -4.366 1.00 0.00 O ATOM 0 H TYR A 13 -4.982 3.314 -3.519 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.527 5.455 -2.210 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.079 2.505 -2.479 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.509 3.300 -0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.142 3.303 -4.647 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.441 4.706 -0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.247 4.071 -5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.547 5.472 -1.839 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.765 5.653 -3.674 1.00 0.00 H new ATOM 184 N PRO A 14 -5.446 4.939 0.112 1.00 0.00 N ATOM 185 CA PRO A 14 -4.594 4.842 1.319 1.00 0.00 C ATOM 186 C PRO A 14 -4.726 3.478 2.021 1.00 0.00 C ATOM 187 O PRO A 14 -5.401 2.584 1.506 1.00 0.00 O ATOM 188 CB PRO A 14 -5.135 5.973 2.214 1.00 0.00 C ATOM 189 CG PRO A 14 -6.548 6.175 1.782 1.00 0.00 C ATOM 190 CD PRO A 14 -6.574 5.877 0.313 1.00 0.00 C ATOM 0 HA PRO A 14 -3.533 4.932 1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.081 5.700 3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.552 6.885 2.091 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.222 5.514 2.327 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.875 7.196 1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.522 5.430 0.014 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.449 6.783 -0.279 1.00 0.00 H new ATOM 198 N CYS A 15 -4.079 3.325 3.189 1.00 0.00 N ATOM 199 CA CYS A 15 -4.150 2.075 3.955 1.00 0.00 C ATOM 200 C CYS A 15 -5.462 2.009 4.756 1.00 0.00 C ATOM 201 O CYS A 15 -6.233 2.974 4.764 1.00 0.00 O ATOM 202 CB CYS A 15 -2.933 1.933 4.872 1.00 0.00 C ATOM 203 SG CYS A 15 -1.323 2.077 4.021 1.00 0.00 S ATOM 0 H CYS A 15 -3.504 4.049 3.619 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.139 1.238 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.988 2.695 5.649 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.981 0.965 5.371 1.00 0.00 H new ATOM 208 N CYS A 16 -5.708 0.876 5.427 1.00 0.00 N ATOM 209 CA CYS A 16 -6.945 0.689 6.186 1.00 0.00 C ATOM 210 C CYS A 16 -6.705 0.553 7.694 1.00 0.00 C ATOM 211 O CYS A 16 -7.286 1.303 8.483 1.00 0.00 O ATOM 212 CB CYS A 16 -7.694 -0.537 5.655 1.00 0.00 C ATOM 213 SG CYS A 16 -7.993 -0.504 3.855 1.00 0.00 S ATOM 0 H CYS A 16 -5.069 0.081 5.458 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.549 1.586 6.047 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.124 -1.433 5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.651 -0.616 6.170 1.00 0.00 H new ATOM 218 N ASP A 17 -5.848 -0.400 8.086 1.00 0.00 N ATOM 219 CA ASP A 17 -5.545 -0.652 9.505 1.00 0.00 C ATOM 220 C ASP A 17 -4.418 0.252 10.034 1.00 0.00 C ATOM 221 O ASP A 17 -3.893 0.028 11.133 1.00 0.00 O ATOM 222 CB ASP A 17 -5.179 -2.130 9.704 1.00 0.00 C ATOM 223 CG ASP A 17 -6.369 -3.055 9.546 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.625 -3.504 8.409 1.00 0.00 O ATOM 225 OD2 ASP A 17 -7.048 -3.329 10.558 1.00 0.00 O ATOM 0 H ASP A 17 -5.350 -1.012 7.439 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.441 -0.413 10.079 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.409 -2.409 8.985 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.750 -2.263 10.697 1.00 0.00 H new ATOM 230 N GLY A 18 -4.066 1.285 9.256 1.00 0.00 N ATOM 231 CA GLY A 18 -3.002 2.207 9.646 1.00 0.00 C ATOM 232 C GLY A 18 -1.633 1.738 9.180 1.00 0.00 C ATOM 233 O GLY A 18 -0.632 1.932 9.877 1.00 0.00 O ATOM 0 H GLY A 18 -4.502 1.498 8.359 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.207 3.193 9.229 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.997 2.315 10.731 1.00 0.00 H new ATOM 237 N LEU A 19 -1.606 1.119 7.995 1.00 0.00 N ATOM 238 CA LEU A 19 -0.378 0.589 7.392 1.00 0.00 C ATOM 239 C LEU A 19 0.442 1.697 6.720 1.00 0.00 C ATOM 240 O LEU A 19 -0.050 2.810 6.515 1.00 0.00 O ATOM 241 CB LEU A 19 -0.738 -0.495 6.364 1.00 0.00 C ATOM 242 CG LEU A 19 -1.635 -1.633 6.882 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.631 -2.069 5.817 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.795 -2.818 7.328 1.00 0.00 C ATOM 0 H LEU A 19 -2.439 0.971 7.425 1.00 0.00 H new ATOM 0 HA LEU A 19 0.233 0.158 8.185 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.238 -0.018 5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.186 -0.930 5.983 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.191 -1.255 7.740 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.253 -2.874 6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.262 -1.224 5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.092 -2.421 4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.449 -3.611 7.691 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.210 -3.187 6.486 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.123 -2.507 8.128 1.00 0.00 H new ATOM 256 N ILE A 20 1.693 1.368 6.392 1.00 0.00 N ATOM 257 CA ILE A 20 2.609 2.307 5.742 1.00 0.00 C ATOM 258 C ILE A 20 2.834 1.901 4.284 1.00 0.00 C ATOM 259 O ILE A 20 2.888 0.713 3.963 1.00 0.00 O ATOM 260 CB ILE A 20 3.979 2.379 6.489 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.784 2.863 7.933 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.972 3.294 5.757 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.629 2.119 8.950 1.00 0.00 C ATOM 0 H ILE A 20 2.098 0.449 6.568 1.00 0.00 H new ATOM 0 HA ILE A 20 2.151 3.296 5.777 1.00 0.00 H new ATOM 0 HB ILE A 20 4.395 1.372 6.506 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.022 3.925 7.985 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.733 2.758 8.202 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.914 3.321 6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.147 2.910 4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.560 4.301 5.694 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.435 2.518 9.946 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.375 1.059 8.928 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.684 2.244 8.708 1.00 0.00 H new ATOM 275 N CYS A 21 2.975 2.908 3.417 1.00 0.00 N ATOM 276 CA CYS A 21 3.222 2.691 1.993 1.00 0.00 C ATOM 277 C CYS A 21 4.711 2.436 1.749 1.00 0.00 C ATOM 278 O CYS A 21 5.533 3.360 1.791 1.00 0.00 O ATOM 279 CB CYS A 21 2.749 3.900 1.188 1.00 0.00 C ATOM 280 SG CYS A 21 0.949 3.953 0.908 1.00 0.00 S ATOM 0 H CYS A 21 2.921 3.891 3.683 1.00 0.00 H new ATOM 0 HA CYS A 21 2.662 1.815 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.052 4.809 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.256 3.901 0.223 1.00 0.00 H new ATOM 285 N TYR A 22 5.041 1.164 1.518 1.00 0.00 N ATOM 286 CA TYR A 22 6.415 0.744 1.274 1.00 0.00 C ATOM 287 C TYR A 22 6.833 1.003 -0.175 1.00 0.00 C ATOM 288 O TYR A 22 6.035 0.790 -1.086 1.00 0.00 O ATOM 289 CB TYR A 22 6.574 -0.739 1.600 1.00 0.00 C ATOM 290 CG TYR A 22 6.788 -1.013 3.068 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.068 -1.029 3.605 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.717 -1.254 3.917 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.278 -1.276 4.946 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.917 -1.503 5.262 1.00 0.00 C ATOM 295 CZ TYR A 22 7.198 -1.513 5.772 1.00 0.00 C ATOM 296 OH TYR A 22 7.401 -1.761 7.110 1.00 0.00 O ATOM 0 H TYR A 22 4.364 0.402 1.496 1.00 0.00 H new ATOM 0 HA TYR A 22 7.063 1.333 1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.686 -1.274 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.418 -1.138 1.037 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.915 -0.845 2.961 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.712 -1.247 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.281 -1.284 5.347 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.074 -1.689 5.910 1.00 0.00 H new ATOM 0 HH TYR A 22 6.553 -1.670 7.592 1.00 0.00 H new ATOM 306 N PRO A 23 8.097 1.466 -0.405 1.00 0.00 N ATOM 307 CA PRO A 23 8.616 1.748 -1.759 1.00 0.00 C ATOM 308 C PRO A 23 8.844 0.459 -2.569 1.00 0.00 C ATOM 309 O PRO A 23 9.979 0.105 -2.923 1.00 0.00 O ATOM 310 CB PRO A 23 9.935 2.489 -1.481 1.00 0.00 C ATOM 311 CG PRO A 23 10.369 2.030 -0.129 1.00 0.00 C ATOM 312 CD PRO A 23 9.106 1.755 0.643 1.00 0.00 C ATOM 0 HA PRO A 23 7.921 2.329 -2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.685 2.253 -2.236 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.791 3.569 -1.502 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.985 1.134 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.971 2.792 0.367 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.229 0.911 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.816 2.612 1.250 1.00 0.00 H new ATOM 320 N THR A 24 7.738 -0.231 -2.855 1.00 0.00 N ATOM 321 CA THR A 24 7.763 -1.491 -3.596 1.00 0.00 C ATOM 322 C THR A 24 7.511 -1.254 -5.080 1.00 0.00 C ATOM 323 O THR A 24 6.845 -0.284 -5.455 1.00 0.00 O ATOM 324 CB THR A 24 6.715 -2.492 -3.043 1.00 0.00 C ATOM 325 OG1 THR A 24 5.388 -2.014 -3.289 1.00 0.00 O ATOM 326 CG2 THR A 24 6.896 -2.706 -1.545 1.00 0.00 C ATOM 0 H THR A 24 6.803 0.068 -2.580 1.00 0.00 H new ATOM 0 HA THR A 24 8.756 -1.922 -3.468 1.00 0.00 H new ATOM 0 HB THR A 24 6.865 -3.441 -3.557 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.173 -2.120 -4.239 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.148 -3.412 -1.185 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.892 -3.103 -1.352 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.778 -1.756 -1.025 1.00 0.00 H new ATOM 334 N PHE A 25 8.044 -2.146 -5.916 1.00 0.00 N ATOM 335 CA PHE A 25 7.883 -2.031 -7.358 1.00 0.00 C ATOM 336 C PHE A 25 6.903 -3.074 -7.903 1.00 0.00 C ATOM 337 O PHE A 25 6.860 -4.201 -7.404 1.00 0.00 O ATOM 338 CB PHE A 25 9.237 -2.156 -8.059 1.00 0.00 C ATOM 339 CG PHE A 25 9.843 -0.833 -8.448 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.462 -0.026 -7.501 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.792 -0.398 -9.762 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.018 1.187 -7.863 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.345 0.814 -10.128 1.00 0.00 C ATOM 344 CZ PHE A 25 10.958 1.608 -9.177 1.00 0.00 C ATOM 0 H PHE A 25 8.590 -2.954 -5.616 1.00 0.00 H new ATOM 0 HA PHE A 25 7.466 -1.045 -7.565 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.929 -2.683 -7.402 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.118 -2.768 -8.953 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.509 -0.350 -6.472 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.314 -1.014 -10.510 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.499 1.805 -7.119 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.298 1.141 -11.156 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.390 2.556 -9.461 1.00 0.00 H new ATOM 354 N PRO A 26 6.096 -2.703 -8.942 1.00 0.00 N ATOM 355 CA PRO A 26 6.117 -1.363 -9.569 1.00 0.00 C ATOM 356 C PRO A 26 5.391 -0.298 -8.738 1.00 0.00 C ATOM 357 O PRO A 26 5.772 0.876 -8.758 1.00 0.00 O ATOM 358 CB PRO A 26 5.387 -1.568 -10.905 1.00 0.00 C ATOM 359 CG PRO A 26 5.050 -3.026 -10.991 1.00 0.00 C ATOM 360 CD PRO A 26 5.099 -3.567 -9.590 1.00 0.00 C ATOM 0 HA PRO A 26 7.139 -0.997 -9.671 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.484 -0.959 -10.951 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.018 -1.266 -11.741 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.061 -3.169 -11.426 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.759 -3.549 -11.632 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.128 -3.504 -9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.399 -4.615 -9.571 1.00 0.00 H new ATOM 368 N GLU A 27 4.348 -0.724 -8.014 1.00 0.00 N ATOM 369 CA GLU A 27 3.558 0.180 -7.174 1.00 0.00 C ATOM 370 C GLU A 27 3.716 -0.173 -5.681 1.00 0.00 C ATOM 371 O GLU A 27 3.827 -1.352 -5.344 1.00 0.00 O ATOM 372 CB GLU A 27 2.070 0.166 -7.592 1.00 0.00 C ATOM 373 CG GLU A 27 1.461 -1.224 -7.792 1.00 0.00 C ATOM 374 CD GLU A 27 0.217 -1.196 -8.660 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.860 -0.835 -8.144 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.322 -1.535 -9.857 1.00 0.00 O ATOM 0 H GLU A 27 4.032 -1.694 -7.995 1.00 0.00 H new ATOM 0 HA GLU A 27 3.938 1.191 -7.321 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.491 0.693 -6.833 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.965 0.728 -8.520 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.203 -1.880 -8.248 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.212 -1.651 -6.820 1.00 0.00 H new ATOM 383 N PRO A 28 3.722 0.849 -4.760 1.00 0.00 N ATOM 384 CA PRO A 28 3.879 0.619 -3.300 1.00 0.00 C ATOM 385 C PRO A 28 2.741 -0.198 -2.675 1.00 0.00 C ATOM 386 O PRO A 28 1.636 -0.257 -3.220 1.00 0.00 O ATOM 387 CB PRO A 28 3.902 2.036 -2.709 1.00 0.00 C ATOM 388 CG PRO A 28 3.261 2.907 -3.733 1.00 0.00 C ATOM 389 CD PRO A 28 3.592 2.295 -5.063 1.00 0.00 C ATOM 0 HA PRO A 28 4.775 0.033 -3.096 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.359 2.076 -1.765 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.923 2.359 -2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.182 2.956 -3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.638 3.928 -3.668 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.808 2.482 -5.796 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.516 2.703 -5.473 1.00 0.00 H new ATOM 397 N ILE A 29 3.038 -0.822 -1.529 1.00 0.00 N ATOM 398 CA ILE A 29 2.065 -1.645 -0.803 1.00 0.00 C ATOM 399 C ILE A 29 1.900 -1.115 0.628 1.00 0.00 C ATOM 400 O ILE A 29 2.811 -0.485 1.175 1.00 0.00 O ATOM 401 CB ILE A 29 2.493 -3.156 -0.765 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.019 -3.655 -2.143 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.354 -4.061 -0.271 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.066 -3.482 -3.328 1.00 0.00 C ATOM 0 H ILE A 29 3.953 -0.771 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 29 1.114 -1.581 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 29 3.314 -3.220 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.946 -3.128 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.267 -4.713 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.692 -5.097 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.063 -3.763 0.736 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.498 -3.966 -0.939 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.538 -3.864 -4.233 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.145 -4.034 -3.138 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.835 -2.425 -3.458 1.00 0.00 H new ATOM 416 N CYS A 30 0.730 -1.383 1.218 1.00 0.00 N ATOM 417 CA CYS A 30 0.421 -0.952 2.580 1.00 0.00 C ATOM 418 C CYS A 30 0.836 -2.021 3.600 1.00 0.00 C ATOM 419 O CYS A 30 0.347 -3.155 3.554 1.00 0.00 O ATOM 420 CB CYS A 30 -1.076 -0.659 2.704 1.00 0.00 C ATOM 421 SG CYS A 30 -1.556 1.049 2.282 1.00 0.00 S ATOM 0 H CYS A 30 -0.023 -1.902 0.766 1.00 0.00 H new ATOM 0 HA CYS A 30 0.985 -0.043 2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.622 -1.346 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.390 -0.868 3.727 1.00 0.00 H new ATOM 426 N GLY A 31 1.747 -1.647 4.505 1.00 0.00 N ATOM 427 CA GLY A 31 2.228 -2.571 5.527 1.00 0.00 C ATOM 428 C GLY A 31 2.755 -1.866 6.763 1.00 0.00 C ATOM 429 O GLY A 31 3.362 -0.796 6.662 1.00 0.00 O ATOM 0 H GLY A 31 2.161 -0.716 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.417 -3.240 5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.018 -3.192 5.105 1.00 0.00 H new ATOM 433 N VAL A 32 2.522 -2.477 7.933 1.00 0.00 N ATOM 434 CA VAL A 32 2.976 -1.925 9.218 1.00 0.00 C ATOM 435 C VAL A 32 4.375 -2.441 9.580 1.00 0.00 C ATOM 436 O VAL A 32 4.510 -3.657 9.848 1.00 0.00 O ATOM 437 CB VAL A 32 1.992 -2.223 10.396 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.854 -1.213 10.424 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.422 -3.643 10.332 1.00 0.00 C ATOM 440 OXT VAL A 32 5.319 -1.626 9.591 1.00 0.00 O ATOM 0 H VAL A 32 2.018 -3.360 8.016 1.00 0.00 H new ATOM 0 HA VAL A 32 3.008 -0.844 9.080 1.00 0.00 H new ATOM 0 HB VAL A 32 2.572 -2.137 11.315 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.184 -1.443 11.252 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.261 -0.210 10.554 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.301 -1.262 9.486 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.745 -3.801 11.171 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.878 -3.775 9.397 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.237 -4.365 10.383 1.00 0.00 H new