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= -0.486 K(o=-0.49,f=-7.4!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 47.125 15.302 -27.081 1.00 0.00 N ATOM 67 CA CYS A 5 47.315 15.199 -25.604 1.00 0.00 C ATOM 68 C CYS A 5 47.132 13.746 -25.135 1.00 0.00 C ATOM 69 O CYS A 5 46.283 13.032 -25.647 1.00 0.00 O ATOM 70 CB CYS A 5 46.239 16.106 -25.001 1.00 0.00 C ATOM 71 SG CYS A 5 44.595 15.438 -25.381 1.00 0.00 S ATOM 0 HA CYS A 5 48.317 15.498 -25.297 1.00 0.00 H new ATOM 0 HB2 CYS A 5 46.373 16.178 -23.922 1.00 0.00 H new ATOM 0 HB3 CYS A 5 46.334 17.115 -25.402 1.00 0.00 H new ATOM 76 N PRO A 6 47.953 13.347 -24.179 1.00 0.00 N ATOM 77 CA PRO A 6 47.888 11.960 -23.646 1.00 0.00 C ATOM 78 C PRO A 6 46.721 11.789 -22.660 1.00 0.00 C ATOM 79 O PRO A 6 46.742 12.315 -21.565 1.00 0.00 O ATOM 80 CB PRO A 6 49.225 11.789 -22.935 1.00 0.00 C ATOM 81 CG PRO A 6 49.656 13.174 -22.561 1.00 0.00 C ATOM 82 CD PRO A 6 48.999 14.139 -23.518 1.00 0.00 C ATOM 0 HA PRO A 6 47.719 11.220 -24.428 1.00 0.00 H new ATOM 0 HB2 PRO A 6 49.123 11.157 -22.052 1.00 0.00 H new ATOM 0 HB3 PRO A 6 49.958 11.312 -23.586 1.00 0.00 H new ATOM 0 HG2 PRO A 6 49.368 13.399 -21.534 1.00 0.00 H new ATOM 0 HG3 PRO A 6 50.741 13.263 -22.614 1.00 0.00 H new ATOM 0 HD2 PRO A 6 48.576 14.994 -22.991 1.00 0.00 H new ATOM 0 HD3 PRO A 6 49.715 14.532 -24.240 1.00 0.00 H new ATOM 90 N GLY A 7 45.712 11.045 -23.039 1.00 0.00 N ATOM 91 CA GLY A 7 44.544 10.811 -22.133 1.00 0.00 C ATOM 92 C GLY A 7 44.054 12.125 -21.520 1.00 0.00 C ATOM 93 O GLY A 7 43.944 12.248 -20.313 1.00 0.00 O ATOM 0 H GLY A 7 45.647 10.585 -23.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 43.734 10.342 -22.692 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.827 10.119 -21.340 1.00 0.00 H new ATOM 97 N CYS A 8 43.747 13.100 -22.333 1.00 0.00 N ATOM 98 CA CYS A 8 43.248 14.395 -21.778 1.00 0.00 C ATOM 99 C CYS A 8 41.776 14.600 -22.175 1.00 0.00 C ATOM 100 O CYS A 8 41.147 13.712 -22.717 1.00 0.00 O ATOM 101 CB CYS A 8 44.155 15.473 -22.389 1.00 0.00 C ATOM 102 SG CYS A 8 43.409 16.131 -23.903 1.00 0.00 S ATOM 0 H CYS A 8 43.819 13.059 -23.350 1.00 0.00 H new ATOM 0 HA CYS A 8 43.282 14.428 -20.689 1.00 0.00 H new ATOM 0 HB2 CYS A 8 44.310 16.278 -21.671 1.00 0.00 H new ATOM 0 HB3 CYS A 8 45.135 15.051 -22.611 1.00 0.00 H new ATOM 107 N GLY A 9 41.219 15.759 -21.911 1.00 0.00 N ATOM 108 CA GLY A 9 39.791 16.007 -22.278 1.00 0.00 C ATOM 109 C GLY A 9 38.897 15.728 -21.066 1.00 0.00 C ATOM 110 O GLY A 9 37.794 15.238 -21.217 1.00 0.00 O ATOM 0 H GLY A 9 41.692 16.541 -21.458 1.00 0.00 H new ATOM 0 HA2 GLY A 9 39.663 17.038 -22.608 1.00 0.00 H new ATOM 0 HA3 GLY A 9 39.502 15.367 -23.112 1.00 0.00 H new ATOM 114 N GLN A 10 39.370 16.054 -19.872 1.00 0.00 N ATOM 115 CA GLN A 10 38.584 15.836 -18.606 1.00 0.00 C ATOM 116 C GLN A 10 37.581 14.677 -18.741 1.00 0.00 C ATOM 117 O GLN A 10 36.400 14.839 -18.490 1.00 0.00 O ATOM 118 CB GLN A 10 37.865 17.170 -18.306 1.00 0.00 C ATOM 119 CG GLN A 10 37.244 17.771 -19.583 1.00 0.00 C ATOM 120 CD GLN A 10 38.139 18.908 -20.107 1.00 0.00 C ATOM 121 OE1 GLN A 10 38.998 18.689 -20.938 1.00 0.00 O ATOM 122 NE2 GLN A 10 37.980 20.119 -19.645 1.00 0.00 N ATOM 0 H GLN A 10 40.289 16.471 -19.724 1.00 0.00 H new ATOM 0 HA GLN A 10 39.247 15.552 -17.789 1.00 0.00 H new ATOM 0 HB2 GLN A 10 37.085 17.006 -17.562 1.00 0.00 H new ATOM 0 HB3 GLN A 10 38.573 17.878 -17.875 1.00 0.00 H new ATOM 0 HG2 GLN A 10 37.136 16.999 -20.345 1.00 0.00 H new ATOM 0 HG3 GLN A 10 36.245 18.150 -19.370 1.00 0.00 H new ATOM 0 HE21 GLN A 10 37.260 20.308 -18.947 1.00 0.00 H new ATOM 0 HE22 GLN A 10 38.575 20.876 -19.982 1.00 0.00 H new ATOM 131 N GLY A 11 38.047 13.513 -19.119 1.00 0.00 N ATOM 132 CA GLY A 11 37.127 12.342 -19.261 1.00 0.00 C ATOM 133 C GLY A 11 37.779 11.099 -18.638 1.00 0.00 C ATOM 134 O GLY A 11 37.892 10.064 -19.262 1.00 0.00 O ATOM 0 H GLY A 11 39.025 13.323 -19.336 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.176 12.551 -18.770 1.00 0.00 H new ATOM 0 HA3 GLY A 11 36.910 12.162 -20.314 1.00 0.00 H new ATOM 138 N VAL A 12 38.220 11.200 -17.409 1.00 0.00 N ATOM 139 CA VAL A 12 38.881 10.030 -16.744 1.00 0.00 C ATOM 140 C VAL A 12 37.967 9.425 -15.663 1.00 0.00 C ATOM 141 O VAL A 12 38.311 8.446 -15.030 1.00 0.00 O ATOM 142 CB VAL A 12 40.174 10.599 -16.130 1.00 0.00 C ATOM 143 CG1 VAL A 12 39.851 11.423 -14.877 1.00 0.00 C ATOM 144 CG2 VAL A 12 41.111 9.450 -15.750 1.00 0.00 C ATOM 0 H VAL A 12 38.152 12.041 -16.836 1.00 0.00 H new ATOM 0 HA VAL A 12 39.089 9.222 -17.446 1.00 0.00 H new ATOM 0 HB VAL A 12 40.657 11.242 -16.865 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.774 11.819 -14.454 1.00 0.00 H new ATOM 0 HG12 VAL A 12 39.191 12.248 -15.144 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.358 10.788 -14.141 1.00 0.00 H new ATOM 0 HG21 VAL A 12 42.025 9.855 -15.316 1.00 0.00 H new ATOM 0 HG22 VAL A 12 40.619 8.804 -15.023 1.00 0.00 H new ATOM 0 HG23 VAL A 12 41.357 8.872 -16.640 1.00 0.00 H new ATOM 154 N GLN A 13 36.813 10.004 -15.433 1.00 0.00 N ATOM 155 CA GLN A 13 35.898 9.462 -14.388 1.00 0.00 C ATOM 156 C GLN A 13 35.197 8.200 -14.894 1.00 0.00 C ATOM 157 O GLN A 13 34.048 8.239 -15.305 1.00 0.00 O ATOM 158 CB GLN A 13 34.889 10.574 -14.115 1.00 0.00 C ATOM 159 CG GLN A 13 35.594 11.772 -13.476 1.00 0.00 C ATOM 160 CD GLN A 13 34.711 12.368 -12.378 1.00 0.00 C ATOM 161 OE1 GLN A 13 33.651 12.895 -12.653 1.00 0.00 O ATOM 162 NE2 GLN A 13 35.101 12.295 -11.138 1.00 0.00 N ATOM 0 H GLN A 13 36.468 10.828 -15.925 1.00 0.00 H new ATOM 0 HA GLN A 13 36.435 9.178 -13.483 1.00 0.00 H new ATOM 0 HB2 GLN A 13 34.409 10.877 -15.045 1.00 0.00 H new ATOM 0 HB3 GLN A 13 34.102 10.209 -13.454 1.00 0.00 H new ATOM 0 HG2 GLN A 13 36.551 11.461 -13.057 1.00 0.00 H new ATOM 0 HG3 GLN A 13 35.807 12.526 -14.233 1.00 0.00 H new ATOM 0 HE21 GLN A 13 35.991 11.852 -10.908 1.00 0.00 H new ATOM 0 HE22 GLN A 13 34.517 12.680 -10.396 1.00 0.00 H new ATOM 171 N ALA A 14 35.879 7.084 -14.866 1.00 0.00 N ATOM 172 CA ALA A 14 35.266 5.800 -15.336 1.00 0.00 C ATOM 173 C ALA A 14 35.223 4.779 -14.189 1.00 0.00 C ATOM 174 O ALA A 14 35.732 5.022 -13.111 1.00 0.00 O ATOM 175 CB ALA A 14 36.184 5.308 -16.455 1.00 0.00 C ATOM 0 H ALA A 14 36.841 7.004 -14.536 1.00 0.00 H new ATOM 0 HA ALA A 14 34.240 5.935 -15.679 1.00 0.00 H new ATOM 0 HB1 ALA A 14 35.801 4.368 -16.853 1.00 0.00 H new ATOM 0 HB2 ALA A 14 36.218 6.052 -17.251 1.00 0.00 H new ATOM 0 HB3 ALA A 14 37.188 5.153 -16.060 1.00 0.00 H new ATOM 181 N GLY A 15 34.619 3.640 -14.411 1.00 0.00 N ATOM 182 CA GLY A 15 34.544 2.603 -13.338 1.00 0.00 C ATOM 183 C GLY A 15 34.677 1.213 -13.960 1.00 0.00 C ATOM 184 O GLY A 15 35.770 0.734 -14.182 1.00 0.00 O ATOM 0 H GLY A 15 34.173 3.383 -15.292 1.00 0.00 H new ATOM 0 HA2 GLY A 15 35.337 2.763 -12.607 1.00 0.00 H new ATOM 0 HA3 GLY A 15 33.597 2.685 -12.804 1.00 0.00 H new ATOM 188 N CYS A 16 33.579 0.567 -14.254 1.00 0.00 N ATOM 189 CA CYS A 16 33.650 -0.790 -14.870 1.00 0.00 C ATOM 190 C CYS A 16 33.699 -0.670 -16.395 1.00 0.00 C ATOM 191 O CYS A 16 33.175 0.281 -16.955 1.00 0.00 O ATOM 192 CB CYS A 16 32.367 -1.507 -14.429 1.00 0.00 C ATOM 193 SG CYS A 16 32.021 -1.147 -12.684 1.00 0.00 S ATOM 0 H CYS A 16 32.636 0.921 -14.094 1.00 0.00 H new ATOM 0 HA CYS A 16 34.542 -1.335 -14.560 1.00 0.00 H new ATOM 0 HB2 CYS A 16 31.530 -1.185 -15.048 1.00 0.00 H new ATOM 0 HB3 CYS A 16 32.474 -2.582 -14.572 1.00 0.00 H new ATOM 198 N PRO A 17 34.329 -1.636 -17.027 1.00 0.00 N ATOM 199 CA PRO A 17 34.442 -1.626 -18.511 1.00 0.00 C ATOM 200 C PRO A 17 33.109 -2.018 -19.169 1.00 0.00 C ATOM 201 O PRO A 17 33.030 -2.979 -19.916 1.00 0.00 O ATOM 202 CB PRO A 17 35.525 -2.668 -18.795 1.00 0.00 C ATOM 203 CG PRO A 17 35.496 -3.594 -17.619 1.00 0.00 C ATOM 204 CD PRO A 17 34.990 -2.808 -16.432 1.00 0.00 C ATOM 0 HA PRO A 17 34.687 -0.642 -18.911 1.00 0.00 H new ATOM 0 HB2 PRO A 17 35.323 -3.203 -19.723 1.00 0.00 H new ATOM 0 HB3 PRO A 17 36.503 -2.200 -18.904 1.00 0.00 H new ATOM 0 HG2 PRO A 17 34.847 -4.447 -17.819 1.00 0.00 H new ATOM 0 HG3 PRO A 17 36.491 -3.991 -17.419 1.00 0.00 H new ATOM 0 HD2 PRO A 17 34.294 -3.396 -15.833 1.00 0.00 H new ATOM 0 HD3 PRO A 17 35.807 -2.512 -15.773 1.00 0.00 H new ATOM 212 N GLY A 18 32.062 -1.277 -18.901 1.00 0.00 N ATOM 213 CA GLY A 18 30.734 -1.597 -19.507 1.00 0.00 C ATOM 214 C GLY A 18 30.162 -2.892 -18.905 1.00 0.00 C ATOM 215 O GLY A 18 29.192 -3.434 -19.409 1.00 0.00 O ATOM 0 H GLY A 18 32.071 -0.463 -18.287 1.00 0.00 H new ATOM 0 HA2 GLY A 18 30.042 -0.773 -19.335 1.00 0.00 H new ATOM 0 HA3 GLY A 18 30.838 -1.706 -20.587 1.00 0.00 H new ATOM 219 N GLY A 19 30.745 -3.393 -17.844 1.00 0.00 N ATOM 220 CA GLY A 19 30.234 -4.650 -17.233 1.00 0.00 C ATOM 221 C GLY A 19 30.465 -4.601 -15.724 1.00 0.00 C ATOM 222 O GLY A 19 31.589 -4.583 -15.272 1.00 0.00 O ATOM 0 H GLY A 19 31.553 -2.982 -17.377 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.172 -4.768 -17.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.744 -5.512 -17.664 1.00 0.00 H new ATOM 226 N CYS A 20 29.419 -4.569 -14.948 1.00 0.00 N ATOM 227 CA CYS A 20 29.579 -4.517 -13.463 1.00 0.00 C ATOM 228 C CYS A 20 28.353 -5.125 -12.780 1.00 0.00 C ATOM 229 O CYS A 20 27.238 -4.953 -13.236 1.00 0.00 O ATOM 230 CB CYS A 20 29.698 -3.041 -13.123 1.00 0.00 C ATOM 231 SG CYS A 20 31.096 -2.807 -11.997 1.00 0.00 S ATOM 0 H CYS A 20 28.454 -4.577 -15.277 1.00 0.00 H new ATOM 0 HA CYS A 20 30.448 -5.081 -13.125 1.00 0.00 H new ATOM 0 HB2 CYS A 20 29.844 -2.456 -14.031 1.00 0.00 H new ATOM 0 HB3 CYS A 20 28.778 -2.686 -12.659 1.00 0.00 H new ATOM 236 N VAL A 21 28.549 -5.826 -11.694 1.00 0.00 N ATOM 237 CA VAL A 21 27.391 -6.455 -10.980 1.00 0.00 C ATOM 238 C VAL A 21 27.690 -6.559 -9.471 1.00 0.00 C ATOM 239 O VAL A 21 27.439 -7.571 -8.839 1.00 0.00 O ATOM 240 CB VAL A 21 27.228 -7.843 -11.641 1.00 0.00 C ATOM 241 CG1 VAL A 21 28.438 -8.729 -11.330 1.00 0.00 C ATOM 242 CG2 VAL A 21 25.948 -8.520 -11.132 1.00 0.00 C ATOM 0 H VAL A 21 29.461 -5.992 -11.268 1.00 0.00 H new ATOM 0 HA VAL A 21 26.473 -5.873 -11.060 1.00 0.00 H new ATOM 0 HB VAL A 21 27.159 -7.706 -12.720 1.00 0.00 H new ATOM 0 HG11 VAL A 21 28.307 -9.702 -11.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 29.343 -8.258 -11.714 1.00 0.00 H new ATOM 0 HG13 VAL A 21 28.527 -8.858 -10.251 1.00 0.00 H new ATOM 0 HG21 VAL A 21 25.841 -9.497 -11.603 1.00 0.00 H new ATOM 0 HG22 VAL A 21 26.007 -8.643 -10.051 1.00 0.00 H new ATOM 0 HG23 VAL A 21 25.086 -7.901 -11.381 1.00 0.00 H new ATOM 252 N GLU A 22 28.216 -5.511 -8.891 1.00 0.00 N ATOM 253 CA GLU A 22 28.529 -5.523 -7.437 1.00 0.00 C ATOM 254 C GLU A 22 27.610 -4.549 -6.672 1.00 0.00 C ATOM 255 O GLU A 22 27.534 -4.598 -5.459 1.00 0.00 O ATOM 256 CB GLU A 22 29.992 -5.077 -7.332 1.00 0.00 C ATOM 257 CG GLU A 22 30.912 -6.306 -7.359 1.00 0.00 C ATOM 258 CD GLU A 22 31.985 -6.177 -6.280 1.00 0.00 C ATOM 259 OE1 GLU A 22 31.706 -6.526 -5.145 1.00 0.00 O ATOM 260 OE2 GLU A 22 33.071 -5.733 -6.603 1.00 0.00 O ATOM 0 H GLU A 22 28.443 -4.640 -9.371 1.00 0.00 H new ATOM 0 HA GLU A 22 28.372 -6.509 -6.999 1.00 0.00 H new ATOM 0 HB2 GLU A 22 30.238 -4.408 -8.157 1.00 0.00 H new ATOM 0 HB3 GLU A 22 30.146 -4.516 -6.410 1.00 0.00 H new ATOM 0 HG2 GLU A 22 30.328 -7.212 -7.197 1.00 0.00 H new ATOM 0 HG3 GLU A 22 31.379 -6.400 -8.339 1.00 0.00 H new ATOM 267 N GLU A 23 26.909 -3.673 -7.370 1.00 0.00 N ATOM 268 CA GLU A 23 25.988 -2.692 -6.698 1.00 0.00 C ATOM 269 C GLU A 23 26.767 -1.815 -5.704 1.00 0.00 C ATOM 270 O GLU A 23 26.837 -2.097 -4.518 1.00 0.00 O ATOM 271 CB GLU A 23 24.927 -3.546 -5.985 1.00 0.00 C ATOM 272 CG GLU A 23 23.522 -3.039 -6.348 1.00 0.00 C ATOM 273 CD GLU A 23 23.214 -3.335 -7.816 1.00 0.00 C ATOM 274 OE1 GLU A 23 22.801 -4.450 -8.105 1.00 0.00 O ATOM 275 OE2 GLU A 23 23.377 -2.440 -8.627 1.00 0.00 O ATOM 0 H GLU A 23 26.938 -3.598 -8.387 1.00 0.00 H new ATOM 0 HA GLU A 23 25.527 -2.008 -7.410 1.00 0.00 H new ATOM 0 HB2 GLU A 23 25.033 -4.591 -6.275 1.00 0.00 H new ATOM 0 HB3 GLU A 23 25.073 -3.498 -4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 23 22.779 -3.518 -5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 23 23.456 -1.967 -6.165 1.00 0.00 H new ATOM 282 N GLU A 24 27.347 -0.743 -6.173 1.00 0.00 N ATOM 283 CA GLU A 24 28.124 0.155 -5.263 1.00 0.00 C ATOM 284 C GLU A 24 27.189 1.077 -4.454 1.00 0.00 C ATOM 285 O GLU A 24 27.394 2.278 -4.396 1.00 0.00 O ATOM 286 CB GLU A 24 29.016 0.994 -6.186 1.00 0.00 C ATOM 287 CG GLU A 24 29.864 0.081 -7.084 1.00 0.00 C ATOM 288 CD GLU A 24 30.421 0.891 -8.260 1.00 0.00 C ATOM 289 OE1 GLU A 24 29.635 1.389 -9.049 1.00 0.00 O ATOM 290 OE2 GLU A 24 31.633 0.993 -8.363 1.00 0.00 O ATOM 0 H GLU A 24 27.317 -0.448 -7.149 1.00 0.00 H new ATOM 0 HA GLU A 24 28.699 -0.421 -4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 24 28.399 1.649 -6.801 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.666 1.635 -5.590 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.682 -0.354 -6.509 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.259 -0.747 -7.454 1.00 0.00 H new ATOM 297 N ASP A 25 26.181 0.530 -3.824 1.00 0.00 N ATOM 298 CA ASP A 25 25.248 1.377 -3.020 1.00 0.00 C ATOM 299 C ASP A 25 25.370 1.024 -1.532 1.00 0.00 C ATOM 300 O ASP A 25 24.468 0.464 -0.937 1.00 0.00 O ATOM 301 CB ASP A 25 23.844 1.060 -3.558 1.00 0.00 C ATOM 302 CG ASP A 25 22.978 2.320 -3.515 1.00 0.00 C ATOM 303 OD1 ASP A 25 23.412 3.332 -4.039 1.00 0.00 O ATOM 304 OD2 ASP A 25 21.892 2.259 -2.963 1.00 0.00 O ATOM 0 H ASP A 25 25.963 -0.466 -3.831 1.00 0.00 H new ATOM 0 HA ASP A 25 25.471 2.440 -3.107 1.00 0.00 H new ATOM 0 HB2 ASP A 25 23.911 0.688 -4.580 1.00 0.00 H new ATOM 0 HB3 ASP A 25 23.385 0.271 -2.962 1.00 0.00 H new ATOM 309 N GLY A 26 26.481 1.345 -0.922 1.00 0.00 N ATOM 310 CA GLY A 26 26.664 1.033 0.529 1.00 0.00 C ATOM 311 C GLY A 26 28.154 1.035 0.871 1.00 0.00 C ATOM 312 O GLY A 26 28.702 2.043 1.280 1.00 0.00 O ATOM 0 H GLY A 26 27.272 1.811 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 26 26.140 1.769 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 26 26.229 0.061 0.760 1.00 0.00 H new ATOM 316 N GLY A 27 28.810 -0.085 0.709 1.00 0.00 N ATOM 317 CA GLY A 27 30.268 -0.159 1.026 1.00 0.00 C ATOM 318 C GLY A 27 30.506 -1.231 2.086 1.00 0.00 C ATOM 319 O GLY A 27 31.267 -2.159 1.876 1.00 0.00 O ATOM 0 H GLY A 27 28.398 -0.954 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 27 30.835 -0.392 0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 27 30.622 0.807 1.385 1.00 0.00 H new ATOM 323 N SER A 28 29.862 -1.113 3.214 1.00 0.00 N ATOM 324 CA SER A 28 30.049 -2.131 4.297 1.00 0.00 C ATOM 325 C SER A 28 28.693 -2.704 4.723 1.00 0.00 C ATOM 326 O SER A 28 27.669 -2.090 4.480 1.00 0.00 O ATOM 327 CB SER A 28 30.693 -1.371 5.454 1.00 0.00 C ATOM 328 OG SER A 28 31.944 -0.837 5.035 1.00 0.00 O ATOM 0 H SER A 28 29.214 -0.358 3.437 1.00 0.00 H new ATOM 0 HA SER A 28 30.663 -2.970 3.970 1.00 0.00 H new ATOM 0 HB2 SER A 28 30.036 -0.567 5.786 1.00 0.00 H new ATOM 0 HB3 SER A 28 30.837 -2.037 6.305 1.00 0.00 H new ATOM 0 HG SER A 28 32.356 -0.348 5.778 1.00 0.00 H new ATOM 334 N PRO A 29 28.723 -3.864 5.342 1.00 0.00 N ATOM 335 CA PRO A 29 27.464 -4.515 5.808 1.00 0.00 C ATOM 336 C PRO A 29 26.793 -3.690 6.915 1.00 0.00 C ATOM 337 O PRO A 29 25.589 -3.693 7.066 1.00 0.00 O ATOM 338 CB PRO A 29 27.936 -5.881 6.316 1.00 0.00 C ATOM 339 CG PRO A 29 29.374 -5.683 6.663 1.00 0.00 C ATOM 340 CD PRO A 29 29.909 -4.666 5.689 1.00 0.00 C ATOM 0 HA PRO A 29 26.709 -4.602 5.026 1.00 0.00 H new ATOM 0 HB2 PRO A 29 27.360 -6.201 7.184 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.816 -6.650 5.553 1.00 0.00 H new ATOM 0 HG2 PRO A 29 29.481 -5.332 7.689 1.00 0.00 H new ATOM 0 HG3 PRO A 29 29.925 -6.621 6.587 1.00 0.00 H new ATOM 0 HD2 PRO A 29 30.691 -4.053 6.138 1.00 0.00 H new ATOM 0 HD3 PRO A 29 30.343 -5.142 4.810 1.00 0.00 H new ATOM 348 N ALA A 30 27.562 -2.967 7.684 1.00 0.00 N ATOM 349 CA ALA A 30 26.962 -2.131 8.757 1.00 0.00 C ATOM 350 C ALA A 30 26.774 -0.679 8.261 1.00 0.00 C ATOM 351 O ALA A 30 26.589 0.229 9.044 1.00 0.00 O ATOM 352 CB ALA A 30 27.970 -2.173 9.904 1.00 0.00 C ATOM 0 H ALA A 30 28.579 -2.921 7.614 1.00 0.00 H new ATOM 0 HA ALA A 30 25.981 -2.495 9.061 1.00 0.00 H new ATOM 0 HB1 ALA A 30 27.598 -1.577 10.737 1.00 0.00 H new ATOM 0 HB2 ALA A 30 28.109 -3.204 10.229 1.00 0.00 H new ATOM 0 HB3 ALA A 30 28.924 -1.768 9.565 1.00 0.00 H new ATOM 358 N GLU A 31 26.840 -0.457 6.969 1.00 0.00 N ATOM 359 CA GLU A 31 26.687 0.924 6.428 1.00 0.00 C ATOM 360 C GLU A 31 25.211 1.323 6.365 1.00 0.00 C ATOM 361 O GLU A 31 24.824 2.375 6.838 1.00 0.00 O ATOM 362 CB GLU A 31 27.305 0.859 5.019 1.00 0.00 C ATOM 363 CG GLU A 31 27.289 2.247 4.362 1.00 0.00 C ATOM 364 CD GLU A 31 28.309 3.153 5.045 1.00 0.00 C ATOM 365 OE1 GLU A 31 29.329 2.652 5.494 1.00 0.00 O ATOM 366 OE2 GLU A 31 28.051 4.334 5.117 1.00 0.00 O ATOM 0 H GLU A 31 26.994 -1.180 6.266 1.00 0.00 H new ATOM 0 HA GLU A 31 27.174 1.671 7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 31 28.329 0.491 5.081 1.00 0.00 H new ATOM 0 HB3 GLU A 31 26.749 0.152 4.403 1.00 0.00 H new ATOM 0 HG2 GLU A 31 27.520 2.160 3.300 1.00 0.00 H new ATOM 0 HG3 GLU A 31 26.293 2.684 4.437 1.00 0.00 H new ATOM 373 N GLY A 32 24.395 0.495 5.784 1.00 0.00 N ATOM 374 CA GLY A 32 22.946 0.809 5.666 1.00 0.00 C ATOM 375 C GLY A 32 22.504 0.563 4.218 1.00 0.00 C ATOM 376 O GLY A 32 22.534 1.454 3.392 1.00 0.00 O ATOM 0 H GLY A 32 24.673 -0.399 5.380 1.00 0.00 H new ATOM 0 HA2 GLY A 32 22.368 0.186 6.348 1.00 0.00 H new ATOM 0 HA3 GLY A 32 22.760 1.846 5.946 1.00 0.00 H new ATOM 380 N CYS A 33 22.102 -0.643 3.903 1.00 0.00 N ATOM 381 CA CYS A 33 21.659 -0.957 2.503 1.00 0.00 C ATOM 382 C CYS A 33 20.238 -0.440 2.267 1.00 0.00 C ATOM 383 O CYS A 33 19.323 -0.767 2.996 1.00 0.00 O ATOM 384 CB CYS A 33 21.669 -2.491 2.382 1.00 0.00 C ATOM 385 SG CYS A 33 23.218 -3.170 3.040 1.00 0.00 S ATOM 0 H CYS A 33 22.060 -1.427 4.554 1.00 0.00 H new ATOM 0 HA CYS A 33 22.315 -0.486 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.822 -2.910 2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 33 21.553 -2.780 1.337 1.00 0.00 H new ATOM 390 N ALA A 34 20.045 0.352 1.249 1.00 0.00 N ATOM 391 CA ALA A 34 18.678 0.872 0.958 1.00 0.00 C ATOM 392 C ALA A 34 17.851 -0.207 0.245 1.00 0.00 C ATOM 393 O ALA A 34 16.638 -0.127 0.192 1.00 0.00 O ATOM 394 CB ALA A 34 18.889 2.079 0.042 1.00 0.00 C ATOM 0 H ALA A 34 20.774 0.662 0.606 1.00 0.00 H new ATOM 0 HA ALA A 34 18.139 1.146 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.923 2.514 -0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.498 2.823 0.555 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.397 1.760 -0.868 1.00 0.00 H new ATOM 400 N GLU A 35 18.496 -1.216 -0.301 1.00 0.00 N ATOM 401 CA GLU A 35 17.744 -2.299 -0.999 1.00 0.00 C ATOM 402 C GLU A 35 17.681 -3.550 -0.112 1.00 0.00 C ATOM 403 O GLU A 35 18.419 -3.678 0.853 1.00 0.00 O ATOM 404 CB GLU A 35 18.544 -2.596 -2.275 1.00 0.00 C ATOM 405 CG GLU A 35 17.652 -2.396 -3.509 1.00 0.00 C ATOM 406 CD GLU A 35 16.709 -3.592 -3.679 1.00 0.00 C ATOM 407 OE1 GLU A 35 17.010 -4.650 -3.154 1.00 0.00 O ATOM 408 OE2 GLU A 35 15.700 -3.432 -4.338 1.00 0.00 O ATOM 0 H GLU A 35 19.509 -1.331 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 35 16.719 -2.005 -1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 35 19.412 -1.939 -2.332 1.00 0.00 H new ATOM 0 HB3 GLU A 35 18.920 -3.619 -2.249 1.00 0.00 H new ATOM 0 HG2 GLU A 35 17.073 -1.479 -3.403 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.270 -2.282 -4.399 1.00 0.00 H new ATOM 415 N ALA A 36 16.820 -4.478 -0.437 1.00 0.00 N ATOM 416 CA ALA A 36 16.702 -5.734 0.371 1.00 0.00 C ATOM 417 C ALA A 36 17.412 -6.907 -0.330 1.00 0.00 C ATOM 418 O ALA A 36 17.869 -7.831 0.311 1.00 0.00 O ATOM 419 CB ALA A 36 15.190 -5.998 0.464 1.00 0.00 C ATOM 0 H ALA A 36 16.187 -4.422 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 36 17.168 -5.634 1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.014 -6.905 1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.703 -5.155 0.954 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.780 -6.122 -0.538 1.00 0.00 H new ATOM 425 N GLU A 37 17.522 -6.873 -1.636 1.00 0.00 N ATOM 426 CA GLU A 37 18.188 -8.000 -2.357 1.00 0.00 C ATOM 427 C GLU A 37 19.717 -7.870 -2.269 1.00 0.00 C ATOM 428 O GLU A 37 20.428 -8.861 -2.239 1.00 0.00 O ATOM 429 CB GLU A 37 17.725 -7.875 -3.815 1.00 0.00 C ATOM 430 CG GLU A 37 16.853 -9.084 -4.190 1.00 0.00 C ATOM 431 CD GLU A 37 16.127 -8.806 -5.509 1.00 0.00 C ATOM 432 OE1 GLU A 37 15.154 -8.074 -5.482 1.00 0.00 O ATOM 433 OE2 GLU A 37 16.551 -9.337 -6.520 1.00 0.00 O ATOM 0 H GLU A 37 17.181 -6.117 -2.230 1.00 0.00 H new ATOM 0 HA GLU A 37 17.928 -8.967 -1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 37 17.160 -6.952 -3.949 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.589 -7.819 -4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 37 17.472 -9.976 -4.285 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.129 -9.282 -3.400 1.00 0.00 H new ATOM 440 N GLY A 38 20.225 -6.667 -2.222 1.00 0.00 N ATOM 441 CA GLY A 38 21.704 -6.482 -2.138 1.00 0.00 C ATOM 442 C GLY A 38 22.205 -6.803 -0.718 1.00 0.00 C ATOM 443 O GLY A 38 23.279 -7.351 -0.544 1.00 0.00 O ATOM 0 H GLY A 38 19.680 -5.805 -2.238 1.00 0.00 H new ATOM 0 HA2 GLY A 38 22.200 -7.130 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.964 -5.456 -2.399 1.00 0.00 H new ATOM 447 N CYS A 39 21.453 -6.464 0.296 1.00 0.00 N ATOM 448 CA CYS A 39 21.908 -6.757 1.694 1.00 0.00 C ATOM 449 C CYS A 39 21.297 -8.070 2.223 1.00 0.00 C ATOM 450 O CYS A 39 21.880 -8.724 3.075 1.00 0.00 O ATOM 451 CB CYS A 39 21.423 -5.570 2.521 1.00 0.00 C ATOM 452 SG CYS A 39 22.736 -5.036 3.655 1.00 0.00 S ATOM 0 H CYS A 39 20.548 -5.999 0.221 1.00 0.00 H new ATOM 0 HA CYS A 39 22.989 -6.886 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.141 -4.748 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 39 20.533 -5.847 3.085 1.00 0.00 H new ATOM 457 N LEU A 40 20.130 -8.455 1.743 1.00 0.00 N ATOM 458 CA LEU A 40 19.475 -9.717 2.226 1.00 0.00 C ATOM 459 C LEU A 40 19.208 -9.645 3.740 1.00 0.00 C ATOM 460 O LEU A 40 19.346 -8.603 4.357 1.00 0.00 O ATOM 461 CB LEU A 40 20.470 -10.844 1.897 1.00 0.00 C ATOM 462 CG LEU A 40 19.879 -11.760 0.823 1.00 0.00 C ATOM 463 CD1 LEU A 40 20.996 -12.590 0.188 1.00 0.00 C ATOM 464 CD2 LEU A 40 18.852 -12.701 1.461 1.00 0.00 C ATOM 0 H LEU A 40 19.603 -7.945 1.034 1.00 0.00 H new ATOM 0 HA LEU A 40 18.509 -9.882 1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.412 -10.420 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 40 20.693 -11.419 2.796 1.00 0.00 H new ATOM 0 HG LEU A 40 19.394 -11.153 0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 40 20.575 -13.242 -0.577 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.730 -11.925 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.480 -13.195 0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 40 18.431 -13.353 0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 40 19.339 -13.306 2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 40 18.054 -12.114 1.916 1.00 0.00 H new