USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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= -0.0362 X(o=-0.036,f=-0.26) USER MOD Single : A 13 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 28 SER OG : rot 65:sc= 0.146 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 50.550 -36.036 -19.516 1.00 0.00 N ATOM 67 CA CYS A 5 49.407 -35.744 -18.602 1.00 0.00 C ATOM 68 C CYS A 5 48.367 -34.892 -19.340 1.00 0.00 C ATOM 69 O CYS A 5 48.649 -33.761 -19.710 1.00 0.00 O ATOM 70 CB CYS A 5 50.021 -34.974 -17.430 1.00 0.00 C ATOM 71 SG CYS A 5 48.707 -34.229 -16.435 1.00 0.00 S ATOM 0 HA CYS A 5 48.897 -36.644 -18.260 1.00 0.00 H new ATOM 0 HB2 CYS A 5 50.620 -35.646 -16.815 1.00 0.00 H new ATOM 0 HB3 CYS A 5 50.692 -34.200 -17.802 1.00 0.00 H new ATOM 76 N PRO A 6 47.201 -35.464 -19.537 1.00 0.00 N ATOM 77 CA PRO A 6 46.112 -34.747 -20.245 1.00 0.00 C ATOM 78 C PRO A 6 45.458 -33.695 -19.336 1.00 0.00 C ATOM 79 O PRO A 6 45.436 -32.522 -19.662 1.00 0.00 O ATOM 80 CB PRO A 6 45.129 -35.854 -20.607 1.00 0.00 C ATOM 81 CG PRO A 6 45.374 -36.947 -19.613 1.00 0.00 C ATOM 82 CD PRO A 6 46.796 -36.816 -19.125 1.00 0.00 C ATOM 0 HA PRO A 6 46.465 -34.196 -21.117 1.00 0.00 H new ATOM 0 HB2 PRO A 6 44.100 -35.498 -20.553 1.00 0.00 H new ATOM 0 HB3 PRO A 6 45.292 -36.206 -21.626 1.00 0.00 H new ATOM 0 HG2 PRO A 6 44.675 -36.869 -18.780 1.00 0.00 H new ATOM 0 HG3 PRO A 6 45.216 -37.923 -20.072 1.00 0.00 H new ATOM 0 HD2 PRO A 6 46.858 -36.937 -18.043 1.00 0.00 H new ATOM 0 HD3 PRO A 6 47.440 -37.576 -19.568 1.00 0.00 H new ATOM 90 N GLY A 7 44.928 -34.099 -18.208 1.00 0.00 N ATOM 91 CA GLY A 7 44.272 -33.119 -17.284 1.00 0.00 C ATOM 92 C GLY A 7 45.335 -32.310 -16.533 1.00 0.00 C ATOM 93 O GLY A 7 45.352 -32.275 -15.319 1.00 0.00 O ATOM 0 H GLY A 7 44.921 -35.067 -17.886 1.00 0.00 H new ATOM 0 HA2 GLY A 7 43.627 -32.448 -17.851 1.00 0.00 H new ATOM 0 HA3 GLY A 7 43.636 -33.647 -16.573 1.00 0.00 H new ATOM 97 N CYS A 8 46.208 -31.640 -17.241 1.00 0.00 N ATOM 98 CA CYS A 8 47.254 -30.819 -16.558 1.00 0.00 C ATOM 99 C CYS A 8 47.033 -29.325 -16.846 1.00 0.00 C ATOM 100 O CYS A 8 47.888 -28.503 -16.565 1.00 0.00 O ATOM 101 CB CYS A 8 48.582 -31.286 -17.152 1.00 0.00 C ATOM 102 SG CYS A 8 49.417 -32.392 -15.986 1.00 0.00 S ATOM 0 H CYS A 8 46.242 -31.626 -18.260 1.00 0.00 H new ATOM 0 HA CYS A 8 47.227 -30.941 -15.475 1.00 0.00 H new ATOM 0 HB2 CYS A 8 48.408 -31.802 -18.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 49.216 -30.427 -17.371 1.00 0.00 H new ATOM 107 N GLY A 9 45.893 -28.964 -17.385 1.00 0.00 N ATOM 108 CA GLY A 9 45.612 -27.525 -17.672 1.00 0.00 C ATOM 109 C GLY A 9 44.422 -27.090 -16.818 1.00 0.00 C ATOM 110 O GLY A 9 43.667 -27.918 -16.343 1.00 0.00 O ATOM 0 H GLY A 9 45.144 -29.608 -17.639 1.00 0.00 H new ATOM 0 HA2 GLY A 9 46.486 -26.915 -17.445 1.00 0.00 H new ATOM 0 HA3 GLY A 9 45.392 -27.385 -18.730 1.00 0.00 H new ATOM 114 N GLN A 10 44.251 -25.805 -16.611 1.00 0.00 N ATOM 115 CA GLN A 10 43.106 -25.310 -15.774 1.00 0.00 C ATOM 116 C GLN A 10 43.122 -25.975 -14.384 1.00 0.00 C ATOM 117 O GLN A 10 42.085 -26.185 -13.777 1.00 0.00 O ATOM 118 CB GLN A 10 41.837 -25.714 -16.541 1.00 0.00 C ATOM 119 CG GLN A 10 41.351 -24.546 -17.403 1.00 0.00 C ATOM 120 CD GLN A 10 39.829 -24.613 -17.541 1.00 0.00 C ATOM 121 OE1 GLN A 10 39.118 -24.667 -16.554 1.00 0.00 O ATOM 122 NE2 GLN A 10 39.287 -24.615 -18.725 1.00 0.00 N ATOM 0 H GLN A 10 44.856 -25.074 -16.986 1.00 0.00 H new ATOM 0 HA GLN A 10 43.162 -24.234 -15.612 1.00 0.00 H new ATOM 0 HB2 GLN A 10 42.043 -26.580 -17.170 1.00 0.00 H new ATOM 0 HB3 GLN A 10 41.056 -26.008 -15.839 1.00 0.00 H new ATOM 0 HG2 GLN A 10 41.644 -23.599 -16.950 1.00 0.00 H new ATOM 0 HG3 GLN A 10 41.818 -24.587 -18.387 1.00 0.00 H new ATOM 0 HE21 GLN A 10 39.877 -24.570 -19.556 1.00 0.00 H new ATOM 0 HE22 GLN A 10 38.273 -24.662 -18.821 1.00 0.00 H new ATOM 131 N GLY A 11 44.285 -26.302 -13.871 1.00 0.00 N ATOM 132 CA GLY A 11 44.358 -26.954 -12.526 1.00 0.00 C ATOM 133 C GLY A 11 44.138 -25.914 -11.426 1.00 0.00 C ATOM 134 O GLY A 11 44.932 -25.793 -10.514 1.00 0.00 O ATOM 0 H GLY A 11 45.185 -26.146 -14.325 1.00 0.00 H new ATOM 0 HA2 GLY A 11 43.605 -27.738 -12.452 1.00 0.00 H new ATOM 0 HA3 GLY A 11 45.329 -27.432 -12.397 1.00 0.00 H new ATOM 138 N VAL A 12 43.069 -25.167 -11.500 1.00 0.00 N ATOM 139 CA VAL A 12 42.802 -24.131 -10.458 1.00 0.00 C ATOM 140 C VAL A 12 41.795 -24.662 -9.422 1.00 0.00 C ATOM 141 O VAL A 12 40.962 -23.929 -8.914 1.00 0.00 O ATOM 142 CB VAL A 12 42.247 -22.927 -11.247 1.00 0.00 C ATOM 143 CG1 VAL A 12 40.832 -23.224 -11.755 1.00 0.00 C ATOM 144 CG2 VAL A 12 42.201 -21.695 -10.341 1.00 0.00 C ATOM 0 H VAL A 12 42.368 -25.229 -12.238 1.00 0.00 H new ATOM 0 HA VAL A 12 43.690 -23.856 -9.888 1.00 0.00 H new ATOM 0 HB VAL A 12 42.902 -22.741 -12.098 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.456 -22.364 -12.309 1.00 0.00 H new ATOM 0 HG12 VAL A 12 40.856 -24.095 -12.410 1.00 0.00 H new ATOM 0 HG13 VAL A 12 40.176 -23.424 -10.908 1.00 0.00 H new ATOM 0 HG21 VAL A 12 41.809 -20.846 -10.901 1.00 0.00 H new ATOM 0 HG22 VAL A 12 41.555 -21.896 -9.486 1.00 0.00 H new ATOM 0 HG23 VAL A 12 43.207 -21.464 -9.989 1.00 0.00 H new ATOM 154 N GLN A 13 41.870 -25.937 -9.103 1.00 0.00 N ATOM 155 CA GLN A 13 40.934 -26.548 -8.099 1.00 0.00 C ATOM 156 C GLN A 13 39.456 -26.344 -8.495 1.00 0.00 C ATOM 157 O GLN A 13 38.574 -26.517 -7.676 1.00 0.00 O ATOM 158 CB GLN A 13 41.237 -25.816 -6.789 1.00 0.00 C ATOM 159 CG GLN A 13 41.107 -26.786 -5.613 1.00 0.00 C ATOM 160 CD GLN A 13 41.146 -26.026 -4.278 1.00 0.00 C ATOM 161 OE1 GLN A 13 41.453 -24.756 -4.243 1.00 0.00 O flip ATOM 162 NE2 GLN A 13 40.899 -26.608 -3.240 1.00 0.00 N flip ATOM 0 H GLN A 13 42.548 -26.587 -9.501 1.00 0.00 H new ATOM 0 HA GLN A 13 41.079 -27.626 -8.026 1.00 0.00 H new ATOM 0 HB2 GLN A 13 42.244 -25.399 -6.819 1.00 0.00 H new ATOM 0 HB3 GLN A 13 40.549 -24.980 -6.661 1.00 0.00 H new ATOM 0 HG2 GLN A 13 40.173 -27.341 -5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 13 41.916 -27.516 -5.646 1.00 0.00 H new ATOM 0 HE21 GLN A 13 40.658 -27.599 -3.256 1.00 0.00 H new ATOM 0 HE22 GLN A 13 40.932 -26.105 -2.353 1.00 0.00 H new ATOM 171 N ALA A 14 39.180 -25.978 -9.731 1.00 0.00 N ATOM 172 CA ALA A 14 37.759 -25.755 -10.165 1.00 0.00 C ATOM 173 C ALA A 14 37.000 -24.911 -9.126 1.00 0.00 C ATOM 174 O ALA A 14 35.829 -25.127 -8.874 1.00 0.00 O ATOM 175 CB ALA A 14 37.150 -27.156 -10.276 1.00 0.00 C ATOM 0 H ALA A 14 39.880 -25.824 -10.457 1.00 0.00 H new ATOM 0 HA ALA A 14 37.701 -25.211 -11.108 1.00 0.00 H new ATOM 0 HB1 ALA A 14 36.109 -27.076 -10.590 1.00 0.00 H new ATOM 0 HB2 ALA A 14 37.707 -27.738 -11.011 1.00 0.00 H new ATOM 0 HB3 ALA A 14 37.200 -27.652 -9.307 1.00 0.00 H new ATOM 181 N GLY A 15 37.665 -23.959 -8.516 1.00 0.00 N ATOM 182 CA GLY A 15 36.995 -23.111 -7.486 1.00 0.00 C ATOM 183 C GLY A 15 36.484 -21.817 -8.126 1.00 0.00 C ATOM 184 O GLY A 15 35.342 -21.445 -7.954 1.00 0.00 O ATOM 0 H GLY A 15 38.645 -23.734 -8.689 1.00 0.00 H new ATOM 0 HA2 GLY A 15 36.165 -23.657 -7.037 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.695 -22.878 -6.683 1.00 0.00 H new ATOM 188 N CYS A 16 37.318 -21.124 -8.858 1.00 0.00 N ATOM 189 CA CYS A 16 36.870 -19.847 -9.499 1.00 0.00 C ATOM 190 C CYS A 16 36.804 -20.008 -11.023 1.00 0.00 C ATOM 191 O CYS A 16 37.714 -19.601 -11.722 1.00 0.00 O ATOM 192 CB CYS A 16 37.931 -18.809 -9.119 1.00 0.00 C ATOM 193 SG CYS A 16 37.836 -18.450 -7.351 1.00 0.00 S ATOM 0 H CYS A 16 38.287 -21.384 -9.040 1.00 0.00 H new ATOM 0 HA CYS A 16 35.875 -19.553 -9.166 1.00 0.00 H new ATOM 0 HB2 CYS A 16 38.924 -19.182 -9.370 1.00 0.00 H new ATOM 0 HB3 CYS A 16 37.780 -17.895 -9.693 1.00 0.00 H new ATOM 198 N PRO A 17 35.728 -20.593 -11.494 1.00 0.00 N ATOM 199 CA PRO A 17 35.557 -20.797 -12.953 1.00 0.00 C ATOM 200 C PRO A 17 35.209 -19.463 -13.633 1.00 0.00 C ATOM 201 O PRO A 17 34.079 -19.013 -13.591 1.00 0.00 O ATOM 202 CB PRO A 17 34.399 -21.786 -13.047 1.00 0.00 C ATOM 203 CG PRO A 17 33.624 -21.614 -11.780 1.00 0.00 C ATOM 204 CD PRO A 17 34.580 -21.108 -10.728 1.00 0.00 C ATOM 0 HA PRO A 17 36.455 -21.166 -13.448 1.00 0.00 H new ATOM 0 HB2 PRO A 17 33.777 -21.581 -13.918 1.00 0.00 H new ATOM 0 HB3 PRO A 17 34.763 -22.808 -13.149 1.00 0.00 H new ATOM 0 HG2 PRO A 17 32.805 -20.909 -11.924 1.00 0.00 H new ATOM 0 HG3 PRO A 17 33.180 -22.560 -11.471 1.00 0.00 H new ATOM 0 HD2 PRO A 17 34.125 -20.326 -10.120 1.00 0.00 H new ATOM 0 HD3 PRO A 17 34.881 -21.905 -10.048 1.00 0.00 H new ATOM 212 N GLY A 18 36.178 -18.834 -14.254 1.00 0.00 N ATOM 213 CA GLY A 18 35.919 -17.528 -14.936 1.00 0.00 C ATOM 214 C GLY A 18 36.704 -16.406 -14.246 1.00 0.00 C ATOM 215 O GLY A 18 37.225 -15.516 -14.893 1.00 0.00 O ATOM 0 H GLY A 18 37.139 -19.170 -14.318 1.00 0.00 H new ATOM 0 HA2 GLY A 18 36.209 -17.593 -15.985 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.853 -17.303 -14.914 1.00 0.00 H new ATOM 219 N GLY A 19 36.794 -16.436 -12.939 1.00 0.00 N ATOM 220 CA GLY A 19 37.536 -15.375 -12.208 1.00 0.00 C ATOM 221 C GLY A 19 37.454 -15.654 -10.712 1.00 0.00 C ATOM 222 O GLY A 19 36.462 -16.144 -10.221 1.00 0.00 O ATOM 0 H GLY A 19 36.381 -17.157 -12.348 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.577 -15.353 -12.530 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.112 -14.396 -12.432 1.00 0.00 H new ATOM 226 N CYS A 20 38.496 -15.352 -9.990 1.00 0.00 N ATOM 227 CA CYS A 20 38.494 -15.597 -8.514 1.00 0.00 C ATOM 228 C CYS A 20 38.415 -14.263 -7.757 1.00 0.00 C ATOM 229 O CYS A 20 39.115 -14.048 -6.783 1.00 0.00 O ATOM 230 CB CYS A 20 39.822 -16.304 -8.230 1.00 0.00 C ATOM 231 SG CYS A 20 39.601 -17.557 -6.931 1.00 0.00 S ATOM 0 H CYS A 20 39.355 -14.944 -10.357 1.00 0.00 H new ATOM 0 HA CYS A 20 37.640 -16.193 -8.192 1.00 0.00 H new ATOM 0 HB2 CYS A 20 40.194 -16.775 -9.140 1.00 0.00 H new ATOM 0 HB3 CYS A 20 40.571 -15.576 -7.919 1.00 0.00 H new ATOM 236 N VAL A 21 37.570 -13.371 -8.202 1.00 0.00 N ATOM 237 CA VAL A 21 37.420 -12.046 -7.523 1.00 0.00 C ATOM 238 C VAL A 21 35.958 -11.590 -7.624 1.00 0.00 C ATOM 239 O VAL A 21 35.662 -10.499 -8.083 1.00 0.00 O ATOM 240 CB VAL A 21 38.348 -11.076 -8.279 1.00 0.00 C ATOM 241 CG1 VAL A 21 39.742 -11.093 -7.648 1.00 0.00 C ATOM 242 CG2 VAL A 21 38.466 -11.478 -9.755 1.00 0.00 C ATOM 0 H VAL A 21 36.970 -13.504 -9.016 1.00 0.00 H new ATOM 0 HA VAL A 21 37.682 -12.089 -6.466 1.00 0.00 H new ATOM 0 HB VAL A 21 37.921 -10.075 -8.214 1.00 0.00 H new ATOM 0 HG11 VAL A 21 40.394 -10.405 -8.187 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.673 -10.785 -6.605 1.00 0.00 H new ATOM 0 HG13 VAL A 21 40.154 -12.101 -7.702 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.126 -10.780 -10.271 1.00 0.00 H new ATOM 0 HG22 VAL A 21 38.876 -12.485 -9.826 1.00 0.00 H new ATOM 0 HG23 VAL A 21 37.480 -11.455 -10.218 1.00 0.00 H new ATOM 252 N GLU A 22 35.045 -12.433 -7.218 1.00 0.00 N ATOM 253 CA GLU A 22 33.599 -12.090 -7.301 1.00 0.00 C ATOM 254 C GLU A 22 33.179 -11.168 -6.147 1.00 0.00 C ATOM 255 O GLU A 22 32.272 -10.370 -6.291 1.00 0.00 O ATOM 256 CB GLU A 22 32.880 -13.436 -7.191 1.00 0.00 C ATOM 257 CG GLU A 22 33.373 -14.397 -8.285 1.00 0.00 C ATOM 258 CD GLU A 22 34.241 -15.489 -7.651 1.00 0.00 C ATOM 259 OE1 GLU A 22 35.372 -15.193 -7.312 1.00 0.00 O ATOM 260 OE2 GLU A 22 33.759 -16.602 -7.523 1.00 0.00 O ATOM 0 H GLU A 22 35.244 -13.354 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 22 33.360 -11.556 -8.221 1.00 0.00 H new ATOM 0 HB2 GLU A 22 33.058 -13.872 -6.208 1.00 0.00 H new ATOM 0 HB3 GLU A 22 31.804 -13.290 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 22 32.523 -14.846 -8.800 1.00 0.00 H new ATOM 0 HG3 GLU A 22 33.947 -13.850 -9.033 1.00 0.00 H new ATOM 267 N GLU A 23 33.815 -11.272 -5.009 1.00 0.00 N ATOM 268 CA GLU A 23 33.437 -10.401 -3.857 1.00 0.00 C ATOM 269 C GLU A 23 34.568 -10.359 -2.821 1.00 0.00 C ATOM 270 O GLU A 23 34.815 -11.326 -2.123 1.00 0.00 O ATOM 271 CB GLU A 23 32.182 -11.067 -3.263 1.00 0.00 C ATOM 272 CG GLU A 23 31.423 -10.074 -2.379 1.00 0.00 C ATOM 273 CD GLU A 23 30.519 -10.847 -1.419 1.00 0.00 C ATOM 274 OE1 GLU A 23 31.009 -11.268 -0.386 1.00 0.00 O ATOM 275 OE2 GLU A 23 29.357 -11.019 -1.730 1.00 0.00 O ATOM 0 H GLU A 23 34.580 -11.922 -4.828 1.00 0.00 H new ATOM 0 HA GLU A 23 33.254 -9.370 -4.159 1.00 0.00 H new ATOM 0 HB2 GLU A 23 31.534 -11.419 -4.066 1.00 0.00 H new ATOM 0 HB3 GLU A 23 32.468 -11.941 -2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 23 32.125 -9.456 -1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 23 30.828 -9.401 -2.996 1.00 0.00 H new ATOM 282 N GLU A 24 35.251 -9.247 -2.707 1.00 0.00 N ATOM 283 CA GLU A 24 36.353 -9.143 -1.709 1.00 0.00 C ATOM 284 C GLU A 24 35.799 -8.637 -0.369 1.00 0.00 C ATOM 285 O GLU A 24 34.780 -7.977 -0.319 1.00 0.00 O ATOM 286 CB GLU A 24 37.359 -8.138 -2.294 1.00 0.00 C ATOM 287 CG GLU A 24 38.375 -8.873 -3.175 1.00 0.00 C ATOM 288 CD GLU A 24 39.760 -8.803 -2.530 1.00 0.00 C ATOM 289 OE1 GLU A 24 40.453 -7.827 -2.760 1.00 0.00 O ATOM 290 OE2 GLU A 24 40.112 -9.731 -1.823 1.00 0.00 O ATOM 0 H GLU A 24 35.091 -8.407 -3.264 1.00 0.00 H new ATOM 0 HA GLU A 24 36.824 -10.108 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 24 36.834 -7.384 -2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 24 37.874 -7.614 -1.489 1.00 0.00 H new ATOM 0 HG2 GLU A 24 38.075 -9.913 -3.303 1.00 0.00 H new ATOM 0 HG3 GLU A 24 38.402 -8.424 -4.168 1.00 0.00 H new ATOM 297 N ASP A 25 36.464 -8.943 0.712 1.00 0.00 N ATOM 298 CA ASP A 25 35.985 -8.486 2.056 1.00 0.00 C ATOM 299 C ASP A 25 36.356 -7.017 2.293 1.00 0.00 C ATOM 300 O ASP A 25 35.626 -6.283 2.933 1.00 0.00 O ATOM 301 CB ASP A 25 36.690 -9.397 3.075 1.00 0.00 C ATOM 302 CG ASP A 25 38.198 -9.149 3.065 1.00 0.00 C ATOM 303 OD1 ASP A 25 38.830 -9.505 2.089 1.00 0.00 O ATOM 304 OD2 ASP A 25 38.697 -8.624 4.040 1.00 0.00 O ATOM 0 H ASP A 25 37.323 -9.493 0.726 1.00 0.00 H new ATOM 0 HA ASP A 25 34.900 -8.550 2.141 1.00 0.00 H new ATOM 0 HB2 ASP A 25 36.292 -9.212 4.073 1.00 0.00 H new ATOM 0 HB3 ASP A 25 36.486 -10.442 2.839 1.00 0.00 H new ATOM 309 N GLY A 26 37.483 -6.585 1.783 1.00 0.00 N ATOM 310 CA GLY A 26 37.911 -5.165 1.975 1.00 0.00 C ATOM 311 C GLY A 26 36.817 -4.207 1.486 1.00 0.00 C ATOM 312 O GLY A 26 36.468 -3.256 2.164 1.00 0.00 O ATOM 0 H GLY A 26 38.128 -7.158 1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 26 38.120 -4.981 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 26 38.836 -4.980 1.429 1.00 0.00 H new ATOM 316 N GLY A 27 36.275 -4.444 0.317 1.00 0.00 N ATOM 317 CA GLY A 27 35.208 -3.541 -0.214 1.00 0.00 C ATOM 318 C GLY A 27 33.829 -4.152 0.050 1.00 0.00 C ATOM 319 O GLY A 27 33.087 -4.443 -0.869 1.00 0.00 O ATOM 0 H GLY A 27 36.525 -5.223 -0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 27 35.279 -2.562 0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 27 35.349 -3.388 -1.284 1.00 0.00 H new ATOM 323 N SER A 28 33.477 -4.345 1.296 1.00 0.00 N ATOM 324 CA SER A 28 32.141 -4.939 1.619 1.00 0.00 C ATOM 325 C SER A 28 31.241 -3.901 2.314 1.00 0.00 C ATOM 326 O SER A 28 31.278 -3.763 3.522 1.00 0.00 O ATOM 327 CB SER A 28 32.451 -6.114 2.557 1.00 0.00 C ATOM 328 OG SER A 28 32.635 -7.300 1.787 1.00 0.00 O ATOM 0 H SER A 28 34.056 -4.117 2.104 1.00 0.00 H new ATOM 0 HA SER A 28 31.604 -5.261 0.727 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.348 -5.902 3.139 1.00 0.00 H new ATOM 0 HB3 SER A 28 31.636 -6.251 3.267 1.00 0.00 H new ATOM 0 HG SER A 28 33.424 -7.199 1.215 1.00 0.00 H new ATOM 334 N PRO A 29 30.457 -3.203 1.521 1.00 0.00 N ATOM 335 CA PRO A 29 29.534 -2.172 2.067 1.00 0.00 C ATOM 336 C PRO A 29 28.281 -2.833 2.661 1.00 0.00 C ATOM 337 O PRO A 29 27.686 -3.702 2.055 1.00 0.00 O ATOM 338 CB PRO A 29 29.172 -1.335 0.842 1.00 0.00 C ATOM 339 CG PRO A 29 29.358 -2.246 -0.332 1.00 0.00 C ATOM 340 CD PRO A 29 30.359 -3.309 0.059 1.00 0.00 C ATOM 0 HA PRO A 29 29.977 -1.582 2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 29 28.145 -0.976 0.901 1.00 0.00 H new ATOM 0 HB3 PRO A 29 29.813 -0.457 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 29 28.409 -2.701 -0.616 1.00 0.00 H new ATOM 0 HG3 PRO A 29 29.714 -1.686 -1.197 1.00 0.00 H new ATOM 0 HD2 PRO A 29 30.024 -4.301 -0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 29 31.325 -3.139 -0.417 1.00 0.00 H new ATOM 348 N ALA A 30 27.877 -2.424 3.836 1.00 0.00 N ATOM 349 CA ALA A 30 26.666 -3.021 4.464 1.00 0.00 C ATOM 350 C ALA A 30 25.678 -1.920 4.877 1.00 0.00 C ATOM 351 O ALA A 30 25.291 -1.817 6.025 1.00 0.00 O ATOM 352 CB ALA A 30 27.186 -3.778 5.691 1.00 0.00 C ATOM 0 H ALA A 30 28.337 -1.700 4.387 1.00 0.00 H new ATOM 0 HA ALA A 30 26.129 -3.679 3.781 1.00 0.00 H new ATOM 0 HB1 ALA A 30 26.350 -4.248 6.210 1.00 0.00 H new ATOM 0 HB2 ALA A 30 27.893 -4.544 5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 30 27.685 -3.081 6.364 1.00 0.00 H new ATOM 358 N GLU A 31 25.261 -1.101 3.940 1.00 0.00 N ATOM 359 CA GLU A 31 24.291 -0.010 4.263 1.00 0.00 C ATOM 360 C GLU A 31 23.597 0.493 2.992 1.00 0.00 C ATOM 361 O GLU A 31 22.393 0.634 2.946 1.00 0.00 O ATOM 362 CB GLU A 31 25.127 1.108 4.901 1.00 0.00 C ATOM 363 CG GLU A 31 24.258 1.907 5.885 1.00 0.00 C ATOM 364 CD GLU A 31 24.908 3.265 6.176 1.00 0.00 C ATOM 365 OE1 GLU A 31 26.124 3.335 6.175 1.00 0.00 O ATOM 366 OE2 GLU A 31 24.178 4.212 6.403 1.00 0.00 O ATOM 0 H GLU A 31 25.553 -1.143 2.963 1.00 0.00 H new ATOM 0 HA GLU A 31 23.504 -0.357 4.932 1.00 0.00 H new ATOM 0 HB2 GLU A 31 25.985 0.682 5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 31 25.519 1.769 4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 31 23.262 2.053 5.467 1.00 0.00 H new ATOM 0 HG3 GLU A 31 24.136 1.347 6.812 1.00 0.00 H new ATOM 373 N GLY A 32 24.356 0.776 1.970 1.00 0.00 N ATOM 374 CA GLY A 32 23.765 1.286 0.693 1.00 0.00 C ATOM 375 C GLY A 32 22.756 0.288 0.100 1.00 0.00 C ATOM 376 O GLY A 32 21.852 0.677 -0.611 1.00 0.00 O ATOM 0 H GLY A 32 25.371 0.676 1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 32 23.270 2.240 0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 32 24.561 1.472 -0.028 1.00 0.00 H new ATOM 380 N CYS A 33 22.898 -0.988 0.369 1.00 0.00 N ATOM 381 CA CYS A 33 21.936 -1.984 -0.203 1.00 0.00 C ATOM 382 C CYS A 33 20.631 -1.990 0.606 1.00 0.00 C ATOM 383 O CYS A 33 20.307 -2.948 1.286 1.00 0.00 O ATOM 384 CB CYS A 33 22.645 -3.347 -0.119 1.00 0.00 C ATOM 385 SG CYS A 33 23.091 -3.728 1.599 1.00 0.00 S ATOM 0 H CYS A 33 23.633 -1.381 0.956 1.00 0.00 H new ATOM 0 HA CYS A 33 21.666 -1.744 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 33 21.994 -4.127 -0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 33 23.541 -3.336 -0.740 1.00 0.00 H new ATOM 390 N ALA A 34 19.868 -0.929 0.533 1.00 0.00 N ATOM 391 CA ALA A 34 18.581 -0.876 1.294 1.00 0.00 C ATOM 392 C ALA A 34 17.417 -1.374 0.424 1.00 0.00 C ATOM 393 O ALA A 34 16.298 -0.906 0.541 1.00 0.00 O ATOM 394 CB ALA A 34 18.395 0.602 1.656 1.00 0.00 C ATOM 0 H ALA A 34 20.079 -0.098 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 34 18.601 -1.513 2.178 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.469 0.725 2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.236 0.936 2.264 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.348 1.197 0.744 1.00 0.00 H new ATOM 400 N GLU A 35 17.668 -2.318 -0.445 1.00 0.00 N ATOM 401 CA GLU A 35 16.577 -2.841 -1.318 1.00 0.00 C ATOM 402 C GLU A 35 15.994 -4.132 -0.728 1.00 0.00 C ATOM 403 O GLU A 35 16.400 -4.588 0.325 1.00 0.00 O ATOM 404 CB GLU A 35 17.253 -3.116 -2.665 1.00 0.00 C ATOM 405 CG GLU A 35 17.257 -1.830 -3.517 1.00 0.00 C ATOM 406 CD GLU A 35 18.106 -0.754 -2.836 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.292 -0.974 -2.670 1.00 0.00 O ATOM 408 OE2 GLU A 35 17.556 0.281 -2.499 1.00 0.00 O ATOM 0 H GLU A 35 18.581 -2.749 -0.588 1.00 0.00 H new ATOM 0 HA GLU A 35 15.748 -2.140 -1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.274 -3.462 -2.506 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.726 -3.911 -3.192 1.00 0.00 H new ATOM 0 HG2 GLU A 35 17.653 -2.043 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 35 16.237 -1.469 -3.651 1.00 0.00 H new ATOM 415 N ALA A 36 15.042 -4.730 -1.401 1.00 0.00 N ATOM 416 CA ALA A 36 14.427 -5.992 -0.878 1.00 0.00 C ATOM 417 C ALA A 36 15.212 -7.229 -1.345 1.00 0.00 C ATOM 418 O ALA A 36 14.657 -8.304 -1.475 1.00 0.00 O ATOM 419 CB ALA A 36 13.005 -6.010 -1.450 1.00 0.00 C ATOM 0 H ALA A 36 14.664 -4.400 -2.289 1.00 0.00 H new ATOM 0 HA ALA A 36 14.434 -6.020 0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.488 -6.908 -1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.464 -5.128 -1.107 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.051 -6.007 -2.539 1.00 0.00 H new ATOM 425 N GLU A 37 16.490 -7.098 -1.580 1.00 0.00 N ATOM 426 CA GLU A 37 17.298 -8.274 -2.021 1.00 0.00 C ATOM 427 C GLU A 37 17.649 -9.179 -0.825 1.00 0.00 C ATOM 428 O GLU A 37 18.023 -10.327 -0.996 1.00 0.00 O ATOM 429 CB GLU A 37 18.574 -7.668 -2.623 1.00 0.00 C ATOM 430 CG GLU A 37 19.438 -7.040 -1.514 1.00 0.00 C ATOM 431 CD GLU A 37 20.563 -6.220 -2.146 1.00 0.00 C ATOM 432 OE1 GLU A 37 21.447 -6.814 -2.739 1.00 0.00 O ATOM 433 OE2 GLU A 37 20.529 -5.011 -2.009 1.00 0.00 O ATOM 0 H GLU A 37 17.011 -6.226 -1.486 1.00 0.00 H new ATOM 0 HA GLU A 37 16.756 -8.897 -2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 37 19.141 -8.440 -3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.312 -6.911 -3.363 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.824 -6.404 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 37 19.856 -7.820 -0.878 1.00 0.00 H new ATOM 440 N GLY A 38 17.538 -8.670 0.383 1.00 0.00 N ATOM 441 CA GLY A 38 17.873 -9.491 1.588 1.00 0.00 C ATOM 442 C GLY A 38 18.968 -8.795 2.416 1.00 0.00 C ATOM 443 O GLY A 38 19.509 -9.371 3.339 1.00 0.00 O ATOM 0 H GLY A 38 17.229 -7.719 0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.982 -9.635 2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.212 -10.480 1.281 1.00 0.00 H new ATOM 447 N CYS A 39 19.294 -7.560 2.108 1.00 0.00 N ATOM 448 CA CYS A 39 20.353 -6.843 2.893 1.00 0.00 C ATOM 449 C CYS A 39 19.773 -6.318 4.222 1.00 0.00 C ATOM 450 O CYS A 39 20.495 -6.124 5.179 1.00 0.00 O ATOM 451 CB CYS A 39 20.798 -5.667 2.010 1.00 0.00 C ATOM 452 SG CYS A 39 22.601 -5.679 1.821 1.00 0.00 S ATOM 0 H CYS A 39 18.875 -7.020 1.351 1.00 0.00 H new ATOM 0 HA CYS A 39 21.185 -7.502 3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 39 20.321 -5.735 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 39 20.477 -4.725 2.456 1.00 0.00 H new ATOM 457 N LEU A 40 18.482 -6.083 4.289 1.00 0.00 N ATOM 458 CA LEU A 40 17.880 -5.569 5.552 1.00 0.00 C ATOM 459 C LEU A 40 17.505 -6.730 6.493 1.00 0.00 C ATOM 460 O LEU A 40 18.121 -6.917 7.526 1.00 0.00 O ATOM 461 CB LEU A 40 16.629 -4.790 5.124 1.00 0.00 C ATOM 462 CG LEU A 40 16.490 -3.530 5.979 1.00 0.00 C ATOM 463 CD1 LEU A 40 15.378 -2.649 5.417 1.00 0.00 C ATOM 464 CD2 LEU A 40 16.144 -3.920 7.417 1.00 0.00 C ATOM 0 H LEU A 40 17.825 -6.226 3.522 1.00 0.00 H new ATOM 0 HA LEU A 40 18.579 -4.939 6.102 1.00 0.00 H new ATOM 0 HB2 LEU A 40 16.699 -4.520 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 40 15.743 -5.416 5.234 1.00 0.00 H new ATOM 0 HG LEU A 40 17.433 -2.983 5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 40 15.281 -1.752 6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 40 15.621 -2.366 4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 40 14.437 -3.199 5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 40 16.046 -3.020 8.024 1.00 0.00 H new ATOM 0 HD22 LEU A 40 15.203 -4.470 7.428 1.00 0.00 H new ATOM 0 HD23 LEU A 40 16.936 -4.548 7.824 1.00 0.00 H new