USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 185 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 10 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.9!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 28 SER OG : rot 156:sc= 0.18 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 55.403 10.954 14.055 1.00 0.00 N ATOM 67 CA CYS A 5 54.292 11.952 13.966 1.00 0.00 C ATOM 68 C CYS A 5 52.980 11.326 14.462 1.00 0.00 C ATOM 69 O CYS A 5 52.510 10.349 13.905 1.00 0.00 O ATOM 70 CB CYS A 5 54.217 12.321 12.473 1.00 0.00 C ATOM 71 SG CYS A 5 52.524 12.779 12.016 1.00 0.00 S ATOM 0 HA CYS A 5 54.461 12.833 14.585 1.00 0.00 H new ATOM 0 HB2 CYS A 5 54.893 13.150 12.263 1.00 0.00 H new ATOM 0 HB3 CYS A 5 54.548 11.478 11.867 1.00 0.00 H new ATOM 76 N PRO A 6 52.431 11.903 15.507 1.00 0.00 N ATOM 77 CA PRO A 6 51.167 11.386 16.084 1.00 0.00 C ATOM 78 C PRO A 6 49.964 11.752 15.199 1.00 0.00 C ATOM 79 O PRO A 6 49.169 10.905 14.839 1.00 0.00 O ATOM 80 CB PRO A 6 51.081 12.073 17.442 1.00 0.00 C ATOM 81 CG PRO A 6 51.894 13.324 17.307 1.00 0.00 C ATOM 82 CD PRO A 6 52.936 13.073 16.246 1.00 0.00 C ATOM 0 HA PRO A 6 51.153 10.299 16.161 1.00 0.00 H new ATOM 0 HB2 PRO A 6 50.047 12.302 17.702 1.00 0.00 H new ATOM 0 HB3 PRO A 6 51.474 11.433 18.232 1.00 0.00 H new ATOM 0 HG2 PRO A 6 51.260 14.166 17.030 1.00 0.00 H new ATOM 0 HG3 PRO A 6 52.366 13.579 18.256 1.00 0.00 H new ATOM 0 HD2 PRO A 6 53.053 13.937 15.591 1.00 0.00 H new ATOM 0 HD3 PRO A 6 53.912 12.873 16.687 1.00 0.00 H new ATOM 90 N GLY A 7 49.824 13.002 14.838 1.00 0.00 N ATOM 91 CA GLY A 7 48.672 13.410 13.978 1.00 0.00 C ATOM 92 C GLY A 7 48.950 13.022 12.523 1.00 0.00 C ATOM 93 O GLY A 7 48.961 13.862 11.643 1.00 0.00 O ATOM 0 H GLY A 7 50.457 13.757 15.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.758 12.927 14.325 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.513 14.486 14.053 1.00 0.00 H new ATOM 97 N CYS A 8 49.173 11.760 12.260 1.00 0.00 N ATOM 98 CA CYS A 8 49.451 11.324 10.860 1.00 0.00 C ATOM 99 C CYS A 8 48.336 10.417 10.326 1.00 0.00 C ATOM 100 O CYS A 8 48.415 9.925 9.214 1.00 0.00 O ATOM 101 CB CYS A 8 50.773 10.560 10.933 1.00 0.00 C ATOM 102 SG CYS A 8 52.122 11.642 10.393 1.00 0.00 S ATOM 0 H CYS A 8 49.174 11.013 12.955 1.00 0.00 H new ATOM 0 HA CYS A 8 49.503 12.175 10.181 1.00 0.00 H new ATOM 0 HB2 CYS A 8 50.952 10.217 11.952 1.00 0.00 H new ATOM 0 HB3 CYS A 8 50.729 9.673 10.302 1.00 0.00 H new ATOM 107 N GLY A 9 47.292 10.193 11.087 1.00 0.00 N ATOM 108 CA GLY A 9 46.181 9.322 10.598 1.00 0.00 C ATOM 109 C GLY A 9 45.267 10.119 9.663 1.00 0.00 C ATOM 110 O GLY A 9 44.079 10.228 9.894 1.00 0.00 O ATOM 0 H GLY A 9 47.163 10.576 12.024 1.00 0.00 H new ATOM 0 HA2 GLY A 9 46.589 8.458 10.073 1.00 0.00 H new ATOM 0 HA3 GLY A 9 45.608 8.940 11.443 1.00 0.00 H new ATOM 114 N GLN A 10 45.813 10.673 8.606 1.00 0.00 N ATOM 115 CA GLN A 10 44.993 11.464 7.639 1.00 0.00 C ATOM 116 C GLN A 10 45.879 11.964 6.483 1.00 0.00 C ATOM 117 O GLN A 10 45.693 11.600 5.337 1.00 0.00 O ATOM 118 CB GLN A 10 44.429 12.651 8.440 1.00 0.00 C ATOM 119 CG GLN A 10 43.364 13.372 7.610 1.00 0.00 C ATOM 120 CD GLN A 10 43.478 14.882 7.820 1.00 0.00 C ATOM 121 OE1 GLN A 10 44.550 15.394 8.068 1.00 0.00 O ATOM 122 NE2 GLN A 10 42.416 15.626 7.734 1.00 0.00 N ATOM 0 H GLN A 10 46.804 10.609 8.371 1.00 0.00 H new ATOM 0 HA GLN A 10 44.194 10.867 7.200 1.00 0.00 H new ATOM 0 HB2 GLN A 10 43.997 12.298 9.377 1.00 0.00 H new ATOM 0 HB3 GLN A 10 45.231 13.342 8.699 1.00 0.00 H new ATOM 0 HG2 GLN A 10 43.489 13.132 6.554 1.00 0.00 H new ATOM 0 HG3 GLN A 10 42.371 13.029 7.900 1.00 0.00 H new ATOM 0 HE21 GLN A 10 41.512 15.202 7.526 1.00 0.00 H new ATOM 0 HE22 GLN A 10 42.487 16.634 7.875 1.00 0.00 H new ATOM 131 N GLY A 11 46.843 12.793 6.779 1.00 0.00 N ATOM 132 CA GLY A 11 47.741 13.323 5.713 1.00 0.00 C ATOM 133 C GLY A 11 48.881 12.341 5.454 1.00 0.00 C ATOM 134 O GLY A 11 50.038 12.656 5.659 1.00 0.00 O ATOM 0 H GLY A 11 47.048 13.128 7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 11 47.174 13.485 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 11 48.144 14.290 6.013 1.00 0.00 H new ATOM 138 N VAL A 12 48.566 11.154 5.002 1.00 0.00 N ATOM 139 CA VAL A 12 49.634 10.151 4.720 1.00 0.00 C ATOM 140 C VAL A 12 49.240 9.270 3.521 1.00 0.00 C ATOM 141 O VAL A 12 50.025 9.062 2.615 1.00 0.00 O ATOM 142 CB VAL A 12 49.781 9.327 6.019 1.00 0.00 C ATOM 143 CG1 VAL A 12 48.442 8.688 6.412 1.00 0.00 C ATOM 144 CG2 VAL A 12 50.821 8.221 5.813 1.00 0.00 C ATOM 0 H VAL A 12 47.614 10.837 4.816 1.00 0.00 H new ATOM 0 HA VAL A 12 50.581 10.619 4.449 1.00 0.00 H new ATOM 0 HB VAL A 12 50.101 9.998 6.816 1.00 0.00 H new ATOM 0 HG11 VAL A 12 48.569 8.113 7.329 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.699 9.469 6.573 1.00 0.00 H new ATOM 0 HG13 VAL A 12 48.106 8.027 5.613 1.00 0.00 H new ATOM 0 HG21 VAL A 12 50.923 7.642 6.731 1.00 0.00 H new ATOM 0 HG22 VAL A 12 50.500 7.565 5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 12 51.782 8.668 5.558 1.00 0.00 H new ATOM 154 N GLN A 13 48.028 8.766 3.504 1.00 0.00 N ATOM 155 CA GLN A 13 47.565 7.908 2.368 1.00 0.00 C ATOM 156 C GLN A 13 46.081 7.566 2.553 1.00 0.00 C ATOM 157 O GLN A 13 45.265 7.817 1.687 1.00 0.00 O ATOM 158 CB GLN A 13 48.422 6.634 2.425 1.00 0.00 C ATOM 159 CG GLN A 13 48.370 5.919 1.068 1.00 0.00 C ATOM 160 CD GLN A 13 49.582 4.991 0.912 1.00 0.00 C ATOM 161 OE1 GLN A 13 49.890 4.213 1.800 1.00 0.00 O ATOM 162 NE2 GLN A 13 50.287 5.032 -0.185 1.00 0.00 N ATOM 0 H GLN A 13 47.334 8.915 4.236 1.00 0.00 H new ATOM 0 HA GLN A 13 47.670 8.410 1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 13 49.452 6.887 2.675 1.00 0.00 H new ATOM 0 HB3 GLN A 13 48.057 5.972 3.211 1.00 0.00 H new ATOM 0 HG2 GLN A 13 47.448 5.342 0.987 1.00 0.00 H new ATOM 0 HG3 GLN A 13 48.358 6.653 0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 13 50.033 5.681 -0.930 1.00 0.00 H new ATOM 0 HE22 GLN A 13 51.092 4.415 -0.297 1.00 0.00 H new ATOM 171 N ALA A 14 45.736 7.004 3.683 1.00 0.00 N ATOM 172 CA ALA A 14 44.310 6.641 3.950 1.00 0.00 C ATOM 173 C ALA A 14 43.775 7.438 5.149 1.00 0.00 C ATOM 174 O ALA A 14 44.473 8.254 5.718 1.00 0.00 O ATOM 175 CB ALA A 14 44.328 5.145 4.269 1.00 0.00 C ATOM 0 H ALA A 14 46.385 6.779 4.437 1.00 0.00 H new ATOM 0 HA ALA A 14 43.664 6.867 3.102 1.00 0.00 H new ATOM 0 HB1 ALA A 14 43.313 4.805 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 14 44.727 4.596 3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 14 44.956 4.967 5.142 1.00 0.00 H new ATOM 181 N GLY A 15 42.543 7.206 5.533 1.00 0.00 N ATOM 182 CA GLY A 15 41.958 7.955 6.688 1.00 0.00 C ATOM 183 C GLY A 15 42.326 7.271 8.009 1.00 0.00 C ATOM 184 O GLY A 15 42.548 7.927 9.011 1.00 0.00 O ATOM 0 H GLY A 15 41.917 6.530 5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 15 42.325 8.981 6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 40.874 8.004 6.586 1.00 0.00 H new ATOM 188 N CYS A 16 42.399 5.965 8.021 1.00 0.00 N ATOM 189 CA CYS A 16 42.761 5.237 9.281 1.00 0.00 C ATOM 190 C CYS A 16 44.124 4.553 9.109 1.00 0.00 C ATOM 191 O CYS A 16 44.361 3.904 8.109 1.00 0.00 O ATOM 192 CB CYS A 16 41.658 4.182 9.531 1.00 0.00 C ATOM 193 SG CYS A 16 40.474 4.121 8.154 1.00 0.00 S ATOM 0 H CYS A 16 42.224 5.368 7.213 1.00 0.00 H new ATOM 0 HA CYS A 16 42.832 5.923 10.125 1.00 0.00 H new ATOM 0 HB2 CYS A 16 42.114 3.201 9.664 1.00 0.00 H new ATOM 0 HB3 CYS A 16 41.131 4.417 10.456 1.00 0.00 H new ATOM 198 N PRO A 17 44.979 4.720 10.087 1.00 0.00 N ATOM 199 CA PRO A 17 46.335 4.110 10.031 1.00 0.00 C ATOM 200 C PRO A 17 46.270 2.591 10.282 1.00 0.00 C ATOM 201 O PRO A 17 46.891 2.079 11.201 1.00 0.00 O ATOM 202 CB PRO A 17 47.096 4.821 11.149 1.00 0.00 C ATOM 203 CG PRO A 17 46.045 5.279 12.113 1.00 0.00 C ATOM 204 CD PRO A 17 44.772 5.487 11.328 1.00 0.00 C ATOM 0 HA PRO A 17 46.811 4.225 9.057 1.00 0.00 H new ATOM 0 HB2 PRO A 17 47.806 4.149 11.631 1.00 0.00 H new ATOM 0 HB3 PRO A 17 47.668 5.664 10.761 1.00 0.00 H new ATOM 0 HG2 PRO A 17 45.895 4.538 12.898 1.00 0.00 H new ATOM 0 HG3 PRO A 17 46.350 6.204 12.602 1.00 0.00 H new ATOM 0 HD2 PRO A 17 43.902 5.127 11.878 1.00 0.00 H new ATOM 0 HD3 PRO A 17 44.602 6.543 11.119 1.00 0.00 H new ATOM 212 N GLY A 18 45.536 1.872 9.472 1.00 0.00 N ATOM 213 CA GLY A 18 45.441 0.391 9.650 1.00 0.00 C ATOM 214 C GLY A 18 44.234 0.041 10.522 1.00 0.00 C ATOM 215 O GLY A 18 44.329 -0.001 11.733 1.00 0.00 O ATOM 0 H GLY A 18 44.996 2.248 8.692 1.00 0.00 H new ATOM 0 HA2 GLY A 18 45.350 -0.094 8.678 1.00 0.00 H new ATOM 0 HA3 GLY A 18 46.354 0.013 10.111 1.00 0.00 H new ATOM 219 N GLY A 19 43.109 -0.224 9.915 1.00 0.00 N ATOM 220 CA GLY A 19 41.902 -0.586 10.711 1.00 0.00 C ATOM 221 C GLY A 19 40.904 0.578 10.715 1.00 0.00 C ATOM 222 O GLY A 19 41.166 1.625 11.271 1.00 0.00 O ATOM 0 H GLY A 19 42.974 -0.206 8.904 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.433 -1.476 10.291 1.00 0.00 H new ATOM 0 HA3 GLY A 19 42.191 -0.831 11.733 1.00 0.00 H new ATOM 226 N CYS A 20 39.763 0.398 10.095 1.00 0.00 N ATOM 227 CA CYS A 20 38.735 1.493 10.061 1.00 0.00 C ATOM 228 C CYS A 20 37.400 1.024 10.662 1.00 0.00 C ATOM 229 O CYS A 20 36.532 1.822 10.939 1.00 0.00 O ATOM 230 CB CYS A 20 38.545 1.833 8.584 1.00 0.00 C ATOM 231 SG CYS A 20 40.161 2.152 7.826 1.00 0.00 S ATOM 0 H CYS A 20 39.496 -0.459 9.610 1.00 0.00 H new ATOM 0 HA CYS A 20 39.062 2.352 10.647 1.00 0.00 H new ATOM 0 HB2 CYS A 20 38.047 1.010 8.071 1.00 0.00 H new ATOM 0 HB3 CYS A 20 37.903 2.708 8.481 1.00 0.00 H new ATOM 236 N VAL A 21 37.226 -0.257 10.870 1.00 0.00 N ATOM 237 CA VAL A 21 35.932 -0.761 11.447 1.00 0.00 C ATOM 238 C VAL A 21 35.881 -0.589 12.977 1.00 0.00 C ATOM 239 O VAL A 21 35.088 -1.226 13.646 1.00 0.00 O ATOM 240 CB VAL A 21 35.876 -2.250 11.066 1.00 0.00 C ATOM 241 CG1 VAL A 21 36.013 -2.403 9.550 1.00 0.00 C ATOM 242 CG2 VAL A 21 37.023 -3.004 11.744 1.00 0.00 C ATOM 0 H VAL A 21 37.919 -0.977 10.667 1.00 0.00 H new ATOM 0 HA VAL A 21 35.082 -0.201 11.058 1.00 0.00 H new ATOM 0 HB VAL A 21 34.921 -2.660 11.394 1.00 0.00 H new ATOM 0 HG11 VAL A 21 35.973 -3.460 9.286 1.00 0.00 H new ATOM 0 HG12 VAL A 21 35.198 -1.874 9.056 1.00 0.00 H new ATOM 0 HG13 VAL A 21 36.966 -1.984 9.227 1.00 0.00 H new ATOM 0 HG21 VAL A 21 36.978 -4.058 11.470 1.00 0.00 H new ATOM 0 HG22 VAL A 21 37.976 -2.585 11.419 1.00 0.00 H new ATOM 0 HG23 VAL A 21 36.933 -2.906 12.826 1.00 0.00 H new ATOM 252 N GLU A 22 36.703 0.260 13.539 1.00 0.00 N ATOM 253 CA GLU A 22 36.681 0.456 15.012 1.00 0.00 C ATOM 254 C GLU A 22 35.521 1.386 15.426 1.00 0.00 C ATOM 255 O GLU A 22 35.106 1.387 16.570 1.00 0.00 O ATOM 256 CB GLU A 22 38.036 1.095 15.344 1.00 0.00 C ATOM 257 CG GLU A 22 39.161 0.089 15.056 1.00 0.00 C ATOM 258 CD GLU A 22 39.461 -0.722 16.312 1.00 0.00 C ATOM 259 OE1 GLU A 22 38.595 -1.464 16.741 1.00 0.00 O ATOM 260 OE2 GLU A 22 40.559 -0.595 16.824 1.00 0.00 O ATOM 0 H GLU A 22 37.388 0.825 13.037 1.00 0.00 H new ATOM 0 HA GLU A 22 36.527 -0.481 15.547 1.00 0.00 H new ATOM 0 HB2 GLU A 22 38.180 1.998 14.750 1.00 0.00 H new ATOM 0 HB3 GLU A 22 38.062 1.395 16.391 1.00 0.00 H new ATOM 0 HG2 GLU A 22 38.868 -0.576 14.244 1.00 0.00 H new ATOM 0 HG3 GLU A 22 40.058 0.616 14.729 1.00 0.00 H new ATOM 267 N GLU A 23 34.990 2.174 14.513 1.00 0.00 N ATOM 268 CA GLU A 23 33.867 3.088 14.868 1.00 0.00 C ATOM 269 C GLU A 23 32.816 3.104 13.742 1.00 0.00 C ATOM 270 O GLU A 23 32.468 4.148 13.219 1.00 0.00 O ATOM 271 CB GLU A 23 34.501 4.472 15.042 1.00 0.00 C ATOM 272 CG GLU A 23 34.792 4.723 16.524 1.00 0.00 C ATOM 273 CD GLU A 23 33.802 5.758 17.058 1.00 0.00 C ATOM 274 OE1 GLU A 23 32.739 5.359 17.502 1.00 0.00 O ATOM 275 OE2 GLU A 23 34.116 6.933 17.007 1.00 0.00 O ATOM 0 H GLU A 23 35.291 2.218 13.539 1.00 0.00 H new ATOM 0 HA GLU A 23 33.353 2.769 15.775 1.00 0.00 H new ATOM 0 HB2 GLU A 23 35.423 4.535 14.464 1.00 0.00 H new ATOM 0 HB3 GLU A 23 33.831 5.241 14.658 1.00 0.00 H new ATOM 0 HG2 GLU A 23 34.705 3.794 17.087 1.00 0.00 H new ATOM 0 HG3 GLU A 23 35.814 5.079 16.652 1.00 0.00 H new ATOM 282 N GLU A 24 32.314 1.944 13.380 1.00 0.00 N ATOM 283 CA GLU A 24 31.271 1.833 12.299 1.00 0.00 C ATOM 284 C GLU A 24 31.712 2.530 10.997 1.00 0.00 C ATOM 285 O GLU A 24 30.887 3.022 10.244 1.00 0.00 O ATOM 286 CB GLU A 24 30.015 2.508 12.888 1.00 0.00 C ATOM 287 CG GLU A 24 28.754 1.809 12.383 1.00 0.00 C ATOM 288 CD GLU A 24 28.332 0.734 13.380 1.00 0.00 C ATOM 289 OE1 GLU A 24 28.964 -0.311 13.400 1.00 0.00 O ATOM 290 OE2 GLU A 24 27.383 0.966 14.106 1.00 0.00 O ATOM 0 H GLU A 24 32.587 1.053 13.794 1.00 0.00 H new ATOM 0 HA GLU A 24 31.094 0.793 12.024 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.049 2.470 13.977 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.993 3.561 12.607 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.951 2.534 12.253 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.940 1.361 11.407 1.00 0.00 H new ATOM 297 N ASP A 25 32.991 2.563 10.708 1.00 0.00 N ATOM 298 CA ASP A 25 33.456 3.225 9.450 1.00 0.00 C ATOM 299 C ASP A 25 33.875 2.164 8.436 1.00 0.00 C ATOM 300 O ASP A 25 34.824 1.424 8.643 1.00 0.00 O ATOM 301 CB ASP A 25 34.647 4.094 9.873 1.00 0.00 C ATOM 302 CG ASP A 25 35.185 4.871 8.672 1.00 0.00 C ATOM 303 OD1 ASP A 25 34.678 5.945 8.406 1.00 0.00 O ATOM 304 OD2 ASP A 25 36.106 4.385 8.043 1.00 0.00 O ATOM 0 H ASP A 25 33.729 2.162 11.286 1.00 0.00 H new ATOM 0 HA ASP A 25 32.679 3.824 8.975 1.00 0.00 H new ATOM 0 HB2 ASP A 25 34.341 4.787 10.657 1.00 0.00 H new ATOM 0 HB3 ASP A 25 35.434 3.467 10.292 1.00 0.00 H new ATOM 309 N GLY A 26 33.172 2.082 7.336 1.00 0.00 N ATOM 310 CA GLY A 26 33.523 1.077 6.291 1.00 0.00 C ATOM 311 C GLY A 26 33.045 -0.315 6.703 1.00 0.00 C ATOM 312 O GLY A 26 32.317 -0.969 5.977 1.00 0.00 O ATOM 0 H GLY A 26 32.368 2.670 7.117 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.068 1.358 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 26 34.602 1.066 6.137 1.00 0.00 H new ATOM 316 N GLY A 27 33.463 -0.777 7.855 1.00 0.00 N ATOM 317 CA GLY A 27 33.063 -2.138 8.325 1.00 0.00 C ATOM 318 C GLY A 27 31.541 -2.262 8.353 1.00 0.00 C ATOM 319 O GLY A 27 30.980 -3.170 7.763 1.00 0.00 O ATOM 0 H GLY A 27 34.070 -0.264 8.495 1.00 0.00 H new ATOM 0 HA2 GLY A 27 33.485 -2.897 7.665 1.00 0.00 H new ATOM 0 HA3 GLY A 27 33.468 -2.320 9.320 1.00 0.00 H new ATOM 323 N SER A 28 30.872 -1.365 9.032 1.00 0.00 N ATOM 324 CA SER A 28 29.379 -1.438 9.111 1.00 0.00 C ATOM 325 C SER A 28 28.736 -0.237 8.390 1.00 0.00 C ATOM 326 O SER A 28 28.293 0.699 9.024 1.00 0.00 O ATOM 327 CB SER A 28 29.050 -1.405 10.610 1.00 0.00 C ATOM 328 OG SER A 28 30.038 -2.133 11.352 1.00 0.00 O ATOM 0 H SER A 28 31.294 -0.585 9.536 1.00 0.00 H new ATOM 0 HA SER A 28 28.992 -2.336 8.629 1.00 0.00 H new ATOM 0 HB2 SER A 28 29.011 -0.373 10.958 1.00 0.00 H new ATOM 0 HB3 SER A 28 28.064 -1.837 10.783 1.00 0.00 H new ATOM 0 HG SER A 28 30.065 -1.801 12.274 1.00 0.00 H new ATOM 334 N PRO A 29 28.707 -0.296 7.078 1.00 0.00 N ATOM 335 CA PRO A 29 28.103 0.802 6.281 1.00 0.00 C ATOM 336 C PRO A 29 26.573 0.664 6.270 1.00 0.00 C ATOM 337 O PRO A 29 26.026 -0.278 5.720 1.00 0.00 O ATOM 338 CB PRO A 29 28.684 0.591 4.884 1.00 0.00 C ATOM 339 CG PRO A 29 29.023 -0.870 4.806 1.00 0.00 C ATOM 340 CD PRO A 29 29.215 -1.375 6.216 1.00 0.00 C ATOM 0 HA PRO A 29 28.317 1.795 6.676 1.00 0.00 H new ATOM 0 HB2 PRO A 29 27.964 0.868 4.114 1.00 0.00 H new ATOM 0 HB3 PRO A 29 29.569 1.208 4.730 1.00 0.00 H new ATOM 0 HG2 PRO A 29 28.225 -1.421 4.308 1.00 0.00 H new ATOM 0 HG3 PRO A 29 29.929 -1.021 4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 29 28.668 -2.303 6.381 1.00 0.00 H new ATOM 0 HD3 PRO A 29 30.265 -1.583 6.421 1.00 0.00 H new ATOM 348 N ALA A 30 25.872 1.598 6.863 1.00 0.00 N ATOM 349 CA ALA A 30 24.383 1.521 6.885 1.00 0.00 C ATOM 350 C ALA A 30 23.818 1.944 5.523 1.00 0.00 C ATOM 351 O ALA A 30 22.759 1.511 5.128 1.00 0.00 O ATOM 352 CB ALA A 30 23.943 2.496 7.979 1.00 0.00 C ATOM 0 H ALA A 30 26.270 2.411 7.333 1.00 0.00 H new ATOM 0 HA ALA A 30 24.024 0.511 7.081 1.00 0.00 H new ATOM 0 HB1 ALA A 30 22.856 2.493 8.053 1.00 0.00 H new ATOM 0 HB2 ALA A 30 24.373 2.190 8.933 1.00 0.00 H new ATOM 0 HB3 ALA A 30 24.287 3.500 7.731 1.00 0.00 H new ATOM 358 N GLU A 31 24.530 2.768 4.796 1.00 0.00 N ATOM 359 CA GLU A 31 24.047 3.205 3.451 1.00 0.00 C ATOM 360 C GLU A 31 24.308 2.110 2.396 1.00 0.00 C ATOM 361 O GLU A 31 24.018 2.290 1.226 1.00 0.00 O ATOM 362 CB GLU A 31 24.868 4.460 3.124 1.00 0.00 C ATOM 363 CG GLU A 31 23.942 5.662 2.931 1.00 0.00 C ATOM 364 CD GLU A 31 24.689 6.938 3.330 1.00 0.00 C ATOM 365 OE1 GLU A 31 25.827 7.094 2.904 1.00 0.00 O ATOM 366 OE2 GLU A 31 24.126 7.729 4.060 1.00 0.00 O ATOM 0 H GLU A 31 25.429 3.158 5.078 1.00 0.00 H new ATOM 0 HA GLU A 31 22.974 3.398 3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 31 25.574 4.661 3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 31 25.454 4.295 2.220 1.00 0.00 H new ATOM 0 HG2 GLU A 31 23.619 5.725 1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.044 5.546 3.538 1.00 0.00 H new ATOM 373 N GLY A 32 24.851 0.979 2.790 1.00 0.00 N ATOM 374 CA GLY A 32 25.123 -0.114 1.812 1.00 0.00 C ATOM 375 C GLY A 32 24.012 -1.167 1.879 1.00 0.00 C ATOM 376 O GLY A 32 24.264 -2.349 1.737 1.00 0.00 O ATOM 0 H GLY A 32 25.117 0.770 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 32 25.186 0.296 0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 32 26.086 -0.576 2.029 1.00 0.00 H new ATOM 380 N CYS A 33 22.787 -0.754 2.103 1.00 0.00 N ATOM 381 CA CYS A 33 21.662 -1.735 2.173 1.00 0.00 C ATOM 382 C CYS A 33 20.318 -1.021 1.960 1.00 0.00 C ATOM 383 O CYS A 33 19.474 -0.980 2.839 1.00 0.00 O ATOM 384 CB CYS A 33 21.735 -2.355 3.572 1.00 0.00 C ATOM 385 SG CYS A 33 21.127 -4.062 3.498 1.00 0.00 S ATOM 0 H CYS A 33 22.519 0.221 2.240 1.00 0.00 H new ATOM 0 HA CYS A 33 21.741 -2.498 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.762 -2.337 3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 33 21.137 -1.773 4.273 1.00 0.00 H new ATOM 390 N ALA A 34 20.104 -0.469 0.790 1.00 0.00 N ATOM 391 CA ALA A 34 18.803 0.223 0.517 1.00 0.00 C ATOM 392 C ALA A 34 17.723 -0.823 0.213 1.00 0.00 C ATOM 393 O ALA A 34 16.683 -0.854 0.843 1.00 0.00 O ATOM 394 CB ALA A 34 19.047 1.116 -0.698 1.00 0.00 C ATOM 0 H ALA A 34 20.769 -0.467 0.016 1.00 0.00 H new ATOM 0 HA ALA A 34 18.463 0.810 1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.130 1.650 -0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.834 1.834 -0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.351 0.502 -1.546 1.00 0.00 H new ATOM 400 N GLU A 35 17.977 -1.694 -0.727 1.00 0.00 N ATOM 401 CA GLU A 35 16.988 -2.765 -1.057 1.00 0.00 C ATOM 402 C GLU A 35 17.190 -3.958 -0.113 1.00 0.00 C ATOM 403 O GLU A 35 18.164 -4.030 0.606 1.00 0.00 O ATOM 404 CB GLU A 35 17.303 -3.154 -2.507 1.00 0.00 C ATOM 405 CG GLU A 35 16.784 -2.065 -3.456 1.00 0.00 C ATOM 406 CD GLU A 35 17.670 -2.004 -4.700 1.00 0.00 C ATOM 407 OE1 GLU A 35 18.838 -1.684 -4.558 1.00 0.00 O ATOM 408 OE2 GLU A 35 17.168 -2.278 -5.777 1.00 0.00 O ATOM 0 H GLU A 35 18.831 -1.711 -1.284 1.00 0.00 H new ATOM 0 HA GLU A 35 15.954 -2.439 -0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.378 -3.280 -2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.839 -4.111 -2.747 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.754 -2.278 -3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 35 16.782 -1.099 -2.951 1.00 0.00 H new ATOM 415 N ALA A 36 16.289 -4.897 -0.114 1.00 0.00 N ATOM 416 CA ALA A 36 16.450 -6.077 0.787 1.00 0.00 C ATOM 417 C ALA A 36 17.465 -7.045 0.183 1.00 0.00 C ATOM 418 O ALA A 36 18.324 -7.561 0.868 1.00 0.00 O ATOM 419 CB ALA A 36 15.062 -6.715 0.863 1.00 0.00 C ATOM 0 H ALA A 36 15.451 -4.902 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 36 16.816 -5.805 1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.099 -7.592 1.510 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.352 -5.995 1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.744 -7.014 -0.136 1.00 0.00 H new ATOM 425 N GLU A 37 17.381 -7.288 -1.096 1.00 0.00 N ATOM 426 CA GLU A 37 18.354 -8.215 -1.737 1.00 0.00 C ATOM 427 C GLU A 37 19.673 -7.476 -2.040 1.00 0.00 C ATOM 428 O GLU A 37 20.732 -8.075 -2.070 1.00 0.00 O ATOM 429 CB GLU A 37 17.678 -8.702 -3.029 1.00 0.00 C ATOM 430 CG GLU A 37 17.494 -7.538 -4.008 1.00 0.00 C ATOM 431 CD GLU A 37 16.320 -7.829 -4.934 1.00 0.00 C ATOM 432 OE1 GLU A 37 15.192 -7.713 -4.487 1.00 0.00 O ATOM 433 OE2 GLU A 37 16.567 -8.159 -6.081 1.00 0.00 O ATOM 0 H GLU A 37 16.683 -6.886 -1.722 1.00 0.00 H new ATOM 0 HA GLU A 37 18.608 -9.054 -1.089 1.00 0.00 H new ATOM 0 HB2 GLU A 37 18.283 -9.482 -3.491 1.00 0.00 H new ATOM 0 HB3 GLU A 37 16.710 -9.145 -2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 37 17.317 -6.613 -3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.403 -7.393 -4.592 1.00 0.00 H new ATOM 440 N GLY A 38 19.615 -6.182 -2.260 1.00 0.00 N ATOM 441 CA GLY A 38 20.855 -5.411 -2.561 1.00 0.00 C ATOM 442 C GLY A 38 21.678 -5.230 -1.286 1.00 0.00 C ATOM 443 O GLY A 38 21.779 -4.147 -0.745 1.00 0.00 O ATOM 0 H GLY A 38 18.758 -5.630 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.445 -5.934 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.596 -4.438 -2.978 1.00 0.00 H new ATOM 447 N CYS A 39 22.266 -6.284 -0.814 1.00 0.00 N ATOM 448 CA CYS A 39 23.101 -6.203 0.421 1.00 0.00 C ATOM 449 C CYS A 39 24.056 -7.402 0.489 1.00 0.00 C ATOM 450 O CYS A 39 25.239 -7.242 0.725 1.00 0.00 O ATOM 451 CB CYS A 39 22.109 -6.220 1.589 1.00 0.00 C ATOM 452 SG CYS A 39 22.732 -5.136 2.902 1.00 0.00 S ATOM 0 H CYS A 39 22.207 -7.213 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 39 23.720 -5.306 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.128 -5.883 1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 39 21.986 -7.236 1.965 1.00 0.00 H new ATOM 457 N LEU A 40 23.551 -8.600 0.271 1.00 0.00 N ATOM 458 CA LEU A 40 24.415 -9.826 0.304 1.00 0.00 C ATOM 459 C LEU A 40 25.175 -9.919 1.645 1.00 0.00 C ATOM 460 O LEU A 40 24.563 -9.904 2.697 1.00 0.00 O ATOM 461 CB LEU A 40 25.377 -9.679 -0.889 1.00 0.00 C ATOM 462 CG LEU A 40 24.584 -9.728 -2.199 1.00 0.00 C ATOM 463 CD1 LEU A 40 25.359 -8.998 -3.297 1.00 0.00 C ATOM 464 CD2 LEU A 40 24.369 -11.187 -2.617 1.00 0.00 C ATOM 0 H LEU A 40 22.567 -8.779 0.070 1.00 0.00 H new ATOM 0 HA LEU A 40 23.832 -10.744 0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 40 25.921 -8.737 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 40 26.119 -10.477 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 40 23.618 -9.245 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 40 24.793 -9.034 -4.228 1.00 0.00 H new ATOM 0 HD12 LEU A 40 25.511 -7.959 -3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 40 26.326 -9.480 -3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 40 23.805 -11.219 -3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 40 25.335 -11.670 -2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 40 23.814 -11.710 -1.839 1.00 0.00 H new