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= -0.129 K(o=-0.13,f=-3!) USER MOD Single : A 13 GLN : amide:sc= -0.077 X(o=-0.077,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.506 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 32.701 0.340 -40.053 1.00 0.00 N ATOM 67 CA CYS A 5 32.531 1.805 -40.298 1.00 0.00 C ATOM 68 C CYS A 5 32.457 2.543 -38.955 1.00 0.00 C ATOM 69 O CYS A 5 31.689 2.171 -38.086 1.00 0.00 O ATOM 70 CB CYS A 5 31.217 1.949 -41.074 1.00 0.00 C ATOM 71 SG CYS A 5 29.935 0.905 -40.333 1.00 0.00 S ATOM 0 HA CYS A 5 33.363 2.231 -40.858 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.896 2.991 -41.069 1.00 0.00 H new ATOM 0 HB3 CYS A 5 31.369 1.667 -42.116 1.00 0.00 H new ATOM 76 N PRO A 6 33.266 3.567 -38.819 1.00 0.00 N ATOM 77 CA PRO A 6 33.299 4.357 -37.556 1.00 0.00 C ATOM 78 C PRO A 6 32.008 5.163 -37.362 1.00 0.00 C ATOM 79 O PRO A 6 31.456 5.202 -36.278 1.00 0.00 O ATOM 80 CB PRO A 6 34.506 5.276 -37.740 1.00 0.00 C ATOM 81 CG PRO A 6 34.686 5.390 -39.218 1.00 0.00 C ATOM 82 CD PRO A 6 34.218 4.090 -39.816 1.00 0.00 C ATOM 0 HA PRO A 6 33.377 3.728 -36.669 1.00 0.00 H new ATOM 0 HB2 PRO A 6 34.331 6.252 -37.288 1.00 0.00 H new ATOM 0 HB3 PRO A 6 35.395 4.860 -37.266 1.00 0.00 H new ATOM 0 HG2 PRO A 6 34.110 6.227 -39.614 1.00 0.00 H new ATOM 0 HG3 PRO A 6 35.731 5.576 -39.467 1.00 0.00 H new ATOM 0 HD2 PRO A 6 33.740 4.244 -40.783 1.00 0.00 H new ATOM 0 HD3 PRO A 6 35.048 3.402 -39.976 1.00 0.00 H new ATOM 90 N GLY A 7 31.519 5.803 -38.394 1.00 0.00 N ATOM 91 CA GLY A 7 30.263 6.602 -38.252 1.00 0.00 C ATOM 92 C GLY A 7 29.043 5.684 -38.375 1.00 0.00 C ATOM 93 O GLY A 7 28.136 5.950 -39.138 1.00 0.00 O ATOM 0 H GLY A 7 31.933 5.807 -39.326 1.00 0.00 H new ATOM 0 HA2 GLY A 7 30.252 7.109 -37.287 1.00 0.00 H new ATOM 0 HA3 GLY A 7 30.225 7.376 -39.019 1.00 0.00 H new ATOM 97 N CYS A 8 29.012 4.604 -37.631 1.00 0.00 N ATOM 98 CA CYS A 8 27.843 3.669 -37.708 1.00 0.00 C ATOM 99 C CYS A 8 27.136 3.558 -36.348 1.00 0.00 C ATOM 100 O CYS A 8 25.942 3.330 -36.285 1.00 0.00 O ATOM 101 CB CYS A 8 28.434 2.316 -38.120 1.00 0.00 C ATOM 102 SG CYS A 8 28.429 2.192 -39.926 1.00 0.00 S ATOM 0 H CYS A 8 29.743 4.329 -36.975 1.00 0.00 H new ATOM 0 HA CYS A 8 27.094 4.021 -38.417 1.00 0.00 H new ATOM 0 HB2 CYS A 8 29.451 2.218 -37.739 1.00 0.00 H new ATOM 0 HB3 CYS A 8 27.852 1.503 -37.686 1.00 0.00 H new ATOM 107 N GLY A 9 27.858 3.708 -35.264 1.00 0.00 N ATOM 108 CA GLY A 9 27.230 3.607 -33.913 1.00 0.00 C ATOM 109 C GLY A 9 27.687 2.322 -33.227 1.00 0.00 C ATOM 110 O GLY A 9 27.678 1.264 -33.822 1.00 0.00 O ATOM 0 H GLY A 9 28.860 3.897 -35.259 1.00 0.00 H new ATOM 0 HA2 GLY A 9 27.505 4.471 -33.308 1.00 0.00 H new ATOM 0 HA3 GLY A 9 26.144 3.615 -34.005 1.00 0.00 H new ATOM 114 N GLN A 10 28.079 2.413 -31.979 1.00 0.00 N ATOM 115 CA GLN A 10 28.535 1.201 -31.219 1.00 0.00 C ATOM 116 C GLN A 10 29.492 0.349 -32.063 1.00 0.00 C ATOM 117 O GLN A 10 29.328 -0.849 -32.184 1.00 0.00 O ATOM 118 CB GLN A 10 27.246 0.421 -30.889 1.00 0.00 C ATOM 119 CG GLN A 10 27.315 -0.118 -29.456 1.00 0.00 C ATOM 120 CD GLN A 10 26.954 0.991 -28.464 1.00 0.00 C ATOM 121 OE1 GLN A 10 27.415 2.109 -28.589 1.00 0.00 O ATOM 122 NE2 GLN A 10 26.138 0.733 -27.481 1.00 0.00 N ATOM 0 H GLN A 10 28.103 3.283 -31.447 1.00 0.00 H new ATOM 0 HA GLN A 10 29.086 1.472 -30.319 1.00 0.00 H new ATOM 0 HB2 GLN A 10 26.378 1.071 -31.001 1.00 0.00 H new ATOM 0 HB3 GLN A 10 27.119 -0.403 -31.591 1.00 0.00 H new ATOM 0 HG2 GLN A 10 26.630 -0.958 -29.341 1.00 0.00 H new ATOM 0 HG3 GLN A 10 28.317 -0.493 -29.247 1.00 0.00 H new ATOM 0 HE21 GLN A 10 25.749 -0.204 -27.373 1.00 0.00 H new ATOM 0 HE22 GLN A 10 25.888 1.468 -26.819 1.00 0.00 H new ATOM 131 N GLY A 11 30.493 0.965 -32.643 1.00 0.00 N ATOM 132 CA GLY A 11 31.464 0.198 -33.484 1.00 0.00 C ATOM 133 C GLY A 11 32.581 -0.372 -32.609 1.00 0.00 C ATOM 134 O GLY A 11 32.837 -1.555 -32.613 1.00 0.00 O ATOM 0 H GLY A 11 30.680 1.965 -32.570 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.949 -0.611 -34.002 1.00 0.00 H new ATOM 0 HA3 GLY A 11 31.887 0.848 -34.250 1.00 0.00 H new ATOM 138 N VAL A 12 33.247 0.465 -31.854 1.00 0.00 N ATOM 139 CA VAL A 12 34.350 -0.028 -30.974 1.00 0.00 C ATOM 140 C VAL A 12 34.283 0.656 -29.593 1.00 0.00 C ATOM 141 O VAL A 12 35.269 1.146 -29.076 1.00 0.00 O ATOM 142 CB VAL A 12 35.642 0.321 -31.733 1.00 0.00 C ATOM 143 CG1 VAL A 12 35.846 1.837 -31.778 1.00 0.00 C ATOM 144 CG2 VAL A 12 36.841 -0.330 -31.041 1.00 0.00 C ATOM 0 H VAL A 12 33.074 1.469 -31.809 1.00 0.00 H new ATOM 0 HA VAL A 12 34.288 -1.098 -30.774 1.00 0.00 H new ATOM 0 HB VAL A 12 35.556 -0.055 -32.752 1.00 0.00 H new ATOM 0 HG11 VAL A 12 36.765 2.065 -32.319 1.00 0.00 H new ATOM 0 HG12 VAL A 12 35.001 2.303 -32.285 1.00 0.00 H new ATOM 0 HG13 VAL A 12 35.918 2.225 -30.762 1.00 0.00 H new ATOM 0 HG21 VAL A 12 37.753 -0.080 -31.582 1.00 0.00 H new ATOM 0 HG22 VAL A 12 36.914 0.037 -30.017 1.00 0.00 H new ATOM 0 HG23 VAL A 12 36.711 -1.412 -31.030 1.00 0.00 H new ATOM 154 N GLN A 13 33.120 0.692 -28.993 1.00 0.00 N ATOM 155 CA GLN A 13 32.985 1.338 -27.652 1.00 0.00 C ATOM 156 C GLN A 13 33.420 0.379 -26.526 1.00 0.00 C ATOM 157 O GLN A 13 33.511 0.772 -25.378 1.00 0.00 O ATOM 158 CB GLN A 13 31.496 1.678 -27.519 1.00 0.00 C ATOM 159 CG GLN A 13 31.319 2.834 -26.529 1.00 0.00 C ATOM 160 CD GLN A 13 30.061 2.605 -25.691 1.00 0.00 C ATOM 161 OE1 GLN A 13 29.131 3.385 -25.743 1.00 0.00 O ATOM 162 NE2 GLN A 13 29.985 1.561 -24.911 1.00 0.00 N ATOM 0 H GLN A 13 32.258 0.302 -29.374 1.00 0.00 H new ATOM 0 HA GLN A 13 33.620 2.220 -27.567 1.00 0.00 H new ATOM 0 HB2 GLN A 13 31.087 1.953 -28.491 1.00 0.00 H new ATOM 0 HB3 GLN A 13 30.942 0.804 -27.176 1.00 0.00 H new ATOM 0 HG2 GLN A 13 32.192 2.907 -25.880 1.00 0.00 H new ATOM 0 HG3 GLN A 13 31.242 3.779 -27.068 1.00 0.00 H new ATOM 0 HE21 GLN A 13 30.763 0.903 -24.863 1.00 0.00 H new ATOM 0 HE22 GLN A 13 29.148 1.404 -24.350 1.00 0.00 H new ATOM 171 N ALA A 14 33.692 -0.867 -26.845 1.00 0.00 N ATOM 172 CA ALA A 14 34.120 -1.842 -25.795 1.00 0.00 C ATOM 173 C ALA A 14 35.451 -2.490 -26.200 1.00 0.00 C ATOM 174 O ALA A 14 35.676 -2.784 -27.359 1.00 0.00 O ATOM 175 CB ALA A 14 33.002 -2.890 -25.736 1.00 0.00 C ATOM 0 H ALA A 14 33.635 -1.248 -27.789 1.00 0.00 H new ATOM 0 HA ALA A 14 34.275 -1.368 -24.826 1.00 0.00 H new ATOM 0 HB1 ALA A 14 33.247 -3.641 -24.985 1.00 0.00 H new ATOM 0 HB2 ALA A 14 32.062 -2.405 -25.472 1.00 0.00 H new ATOM 0 HB3 ALA A 14 32.901 -3.370 -26.710 1.00 0.00 H new ATOM 181 N GLY A 15 36.326 -2.716 -25.259 1.00 0.00 N ATOM 182 CA GLY A 15 37.635 -3.350 -25.592 1.00 0.00 C ATOM 183 C GLY A 15 38.257 -3.926 -24.321 1.00 0.00 C ATOM 184 O GLY A 15 38.976 -3.251 -23.618 1.00 0.00 O ATOM 0 H GLY A 15 36.192 -2.489 -24.274 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.492 -4.139 -26.330 1.00 0.00 H new ATOM 0 HA3 GLY A 15 38.305 -2.615 -26.037 1.00 0.00 H new ATOM 188 N CYS A 16 37.984 -5.170 -24.017 1.00 0.00 N ATOM 189 CA CYS A 16 38.569 -5.782 -22.779 1.00 0.00 C ATOM 190 C CYS A 16 39.861 -6.535 -23.113 1.00 0.00 C ATOM 191 O CYS A 16 40.022 -7.030 -24.215 1.00 0.00 O ATOM 192 CB CYS A 16 37.528 -6.781 -22.264 1.00 0.00 C ATOM 193 SG CYS A 16 35.879 -6.039 -22.270 1.00 0.00 S ATOM 0 H CYS A 16 37.386 -5.787 -24.567 1.00 0.00 H new ATOM 0 HA CYS A 16 38.805 -5.015 -22.041 1.00 0.00 H new ATOM 0 HB2 CYS A 16 37.533 -7.675 -22.888 1.00 0.00 H new ATOM 0 HB3 CYS A 16 37.787 -7.097 -21.253 1.00 0.00 H new ATOM 198 N PRO A 17 40.731 -6.627 -22.140 1.00 0.00 N ATOM 199 CA PRO A 17 42.005 -7.361 -22.329 1.00 0.00 C ATOM 200 C PRO A 17 41.718 -8.878 -22.272 1.00 0.00 C ATOM 201 O PRO A 17 40.653 -9.319 -22.662 1.00 0.00 O ATOM 202 CB PRO A 17 42.861 -6.885 -21.153 1.00 0.00 C ATOM 203 CG PRO A 17 41.888 -6.454 -20.097 1.00 0.00 C ATOM 204 CD PRO A 17 40.614 -6.051 -20.792 1.00 0.00 C ATOM 0 HA PRO A 17 42.502 -7.181 -23.283 1.00 0.00 H new ATOM 0 HB2 PRO A 17 43.507 -7.684 -20.789 1.00 0.00 H new ATOM 0 HB3 PRO A 17 43.510 -6.061 -21.448 1.00 0.00 H new ATOM 0 HG2 PRO A 17 41.701 -7.266 -19.394 1.00 0.00 H new ATOM 0 HG3 PRO A 17 42.291 -5.621 -19.522 1.00 0.00 H new ATOM 0 HD2 PRO A 17 39.738 -6.437 -20.270 1.00 0.00 H new ATOM 0 HD3 PRO A 17 40.509 -4.967 -20.832 1.00 0.00 H new ATOM 212 N GLY A 18 42.638 -9.674 -21.787 1.00 0.00 N ATOM 213 CA GLY A 18 42.392 -11.149 -21.707 1.00 0.00 C ATOM 214 C GLY A 18 41.215 -11.459 -20.765 1.00 0.00 C ATOM 215 O GLY A 18 40.726 -12.571 -20.737 1.00 0.00 O ATOM 0 H GLY A 18 43.548 -9.368 -21.443 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.180 -11.541 -22.702 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.291 -11.653 -21.351 1.00 0.00 H new ATOM 219 N GLY A 19 40.753 -10.505 -19.986 1.00 0.00 N ATOM 220 CA GLY A 19 39.616 -10.771 -19.054 1.00 0.00 C ATOM 221 C GLY A 19 38.836 -9.478 -18.833 1.00 0.00 C ATOM 222 O GLY A 19 39.350 -8.522 -18.288 1.00 0.00 O ATOM 0 H GLY A 19 41.118 -9.553 -19.959 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.962 -11.538 -19.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.990 -11.151 -18.103 1.00 0.00 H new ATOM 226 N CYS A 20 37.597 -9.432 -19.257 1.00 0.00 N ATOM 227 CA CYS A 20 36.781 -8.188 -19.072 1.00 0.00 C ATOM 228 C CYS A 20 36.130 -8.144 -17.679 1.00 0.00 C ATOM 229 O CYS A 20 35.591 -7.133 -17.287 1.00 0.00 O ATOM 230 CB CYS A 20 35.701 -8.233 -20.159 1.00 0.00 C ATOM 231 SG CYS A 20 35.092 -6.553 -20.479 1.00 0.00 S ATOM 0 H CYS A 20 37.114 -10.200 -19.723 1.00 0.00 H new ATOM 0 HA CYS A 20 37.406 -7.298 -19.150 1.00 0.00 H new ATOM 0 HB2 CYS A 20 36.109 -8.664 -21.074 1.00 0.00 H new ATOM 0 HB3 CYS A 20 34.879 -8.875 -19.843 1.00 0.00 H new ATOM 236 N VAL A 21 36.173 -9.219 -16.933 1.00 0.00 N ATOM 237 CA VAL A 21 35.539 -9.192 -15.575 1.00 0.00 C ATOM 238 C VAL A 21 36.517 -9.705 -14.497 1.00 0.00 C ATOM 239 O VAL A 21 36.106 -10.193 -13.463 1.00 0.00 O ATOM 240 CB VAL A 21 34.308 -10.101 -15.708 1.00 0.00 C ATOM 241 CG1 VAL A 21 34.739 -11.563 -15.771 1.00 0.00 C ATOM 242 CG2 VAL A 21 33.388 -9.908 -14.506 1.00 0.00 C ATOM 0 H VAL A 21 36.611 -10.101 -17.197 1.00 0.00 H new ATOM 0 HA VAL A 21 35.266 -8.185 -15.261 1.00 0.00 H new ATOM 0 HB VAL A 21 33.779 -9.837 -16.624 1.00 0.00 H new ATOM 0 HG11 VAL A 21 33.858 -12.198 -15.865 1.00 0.00 H new ATOM 0 HG12 VAL A 21 35.389 -11.714 -16.633 1.00 0.00 H new ATOM 0 HG13 VAL A 21 35.278 -11.823 -14.860 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.517 -10.556 -14.607 1.00 0.00 H new ATOM 0 HG22 VAL A 21 33.925 -10.162 -13.592 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.064 -8.868 -14.459 1.00 0.00 H new ATOM 252 N GLU A 22 37.805 -9.592 -14.713 1.00 0.00 N ATOM 253 CA GLU A 22 38.784 -10.067 -13.691 1.00 0.00 C ATOM 254 C GLU A 22 39.429 -8.879 -12.952 1.00 0.00 C ATOM 255 O GLU A 22 40.190 -9.067 -12.022 1.00 0.00 O ATOM 256 CB GLU A 22 39.832 -10.868 -14.472 1.00 0.00 C ATOM 257 CG GLU A 22 40.267 -12.083 -13.648 1.00 0.00 C ATOM 258 CD GLU A 22 39.357 -13.261 -13.979 1.00 0.00 C ATOM 259 OE1 GLU A 22 39.512 -13.819 -15.049 1.00 0.00 O ATOM 260 OE2 GLU A 22 38.512 -13.581 -13.158 1.00 0.00 O ATOM 0 H GLU A 22 38.219 -9.191 -15.554 1.00 0.00 H new ATOM 0 HA GLU A 22 38.305 -10.675 -12.924 1.00 0.00 H new ATOM 0 HB2 GLU A 22 39.419 -11.192 -15.427 1.00 0.00 H new ATOM 0 HB3 GLU A 22 40.694 -10.239 -14.694 1.00 0.00 H new ATOM 0 HG2 GLU A 22 41.304 -12.335 -13.869 1.00 0.00 H new ATOM 0 HG3 GLU A 22 40.214 -11.854 -12.584 1.00 0.00 H new ATOM 267 N GLU A 23 39.131 -7.666 -13.347 1.00 0.00 N ATOM 268 CA GLU A 23 39.727 -6.485 -12.656 1.00 0.00 C ATOM 269 C GLU A 23 38.675 -5.385 -12.456 1.00 0.00 C ATOM 270 O GLU A 23 38.554 -4.820 -11.383 1.00 0.00 O ATOM 271 CB GLU A 23 40.850 -5.996 -13.582 1.00 0.00 C ATOM 272 CG GLU A 23 42.171 -6.670 -13.186 1.00 0.00 C ATOM 273 CD GLU A 23 43.176 -5.614 -12.727 1.00 0.00 C ATOM 274 OE1 GLU A 23 43.781 -4.985 -13.576 1.00 0.00 O ATOM 275 OE2 GLU A 23 43.326 -5.449 -11.534 1.00 0.00 O ATOM 0 H GLU A 23 38.501 -7.444 -14.118 1.00 0.00 H new ATOM 0 HA GLU A 23 40.101 -6.743 -11.665 1.00 0.00 H new ATOM 0 HB2 GLU A 23 40.608 -6.228 -14.619 1.00 0.00 H new ATOM 0 HB3 GLU A 23 40.947 -4.913 -13.512 1.00 0.00 H new ATOM 0 HG2 GLU A 23 41.997 -7.390 -12.387 1.00 0.00 H new ATOM 0 HG3 GLU A 23 42.575 -7.225 -14.033 1.00 0.00 H new ATOM 282 N GLU A 24 37.925 -5.070 -13.484 1.00 0.00 N ATOM 283 CA GLU A 24 36.889 -4.000 -13.367 1.00 0.00 C ATOM 284 C GLU A 24 35.867 -4.372 -12.283 1.00 0.00 C ATOM 285 O GLU A 24 35.145 -5.341 -12.421 1.00 0.00 O ATOM 286 CB GLU A 24 36.205 -3.956 -14.735 1.00 0.00 C ATOM 287 CG GLU A 24 36.975 -3.018 -15.672 1.00 0.00 C ATOM 288 CD GLU A 24 35.995 -2.046 -16.335 1.00 0.00 C ATOM 289 OE1 GLU A 24 35.428 -1.234 -15.627 1.00 0.00 O ATOM 290 OE2 GLU A 24 35.818 -2.128 -17.535 1.00 0.00 O ATOM 0 H GLU A 24 37.987 -5.510 -14.402 1.00 0.00 H new ATOM 0 HA GLU A 24 37.322 -3.039 -13.091 1.00 0.00 H new ATOM 0 HB2 GLU A 24 36.163 -4.958 -15.163 1.00 0.00 H new ATOM 0 HB3 GLU A 24 35.176 -3.612 -14.626 1.00 0.00 H new ATOM 0 HG2 GLU A 24 37.730 -2.466 -15.112 1.00 0.00 H new ATOM 0 HG3 GLU A 24 37.501 -3.596 -16.432 1.00 0.00 H new ATOM 297 N ASP A 25 35.788 -3.608 -11.221 1.00 0.00 N ATOM 298 CA ASP A 25 34.801 -3.918 -10.148 1.00 0.00 C ATOM 299 C ASP A 25 33.629 -2.940 -10.239 1.00 0.00 C ATOM 300 O ASP A 25 33.658 -1.865 -9.665 1.00 0.00 O ATOM 301 CB ASP A 25 35.564 -3.736 -8.825 1.00 0.00 C ATOM 302 CG ASP A 25 35.069 -4.747 -7.783 1.00 0.00 C ATOM 303 OD1 ASP A 25 33.961 -5.235 -7.930 1.00 0.00 O ATOM 304 OD2 ASP A 25 35.806 -5.013 -6.846 1.00 0.00 O ATOM 0 H ASP A 25 36.365 -2.784 -11.054 1.00 0.00 H new ATOM 0 HA ASP A 25 34.392 -4.925 -10.232 1.00 0.00 H new ATOM 0 HB2 ASP A 25 36.633 -3.869 -8.992 1.00 0.00 H new ATOM 0 HB3 ASP A 25 35.424 -2.721 -8.453 1.00 0.00 H new ATOM 309 N GLY A 26 32.607 -3.297 -10.970 1.00 0.00 N ATOM 310 CA GLY A 26 31.431 -2.384 -11.118 1.00 0.00 C ATOM 311 C GLY A 26 30.544 -2.487 -9.875 1.00 0.00 C ATOM 312 O GLY A 26 29.383 -2.837 -9.960 1.00 0.00 O ATOM 0 H GLY A 26 32.534 -4.182 -11.472 1.00 0.00 H new ATOM 0 HA2 GLY A 26 31.770 -1.357 -11.252 1.00 0.00 H new ATOM 0 HA3 GLY A 26 30.860 -2.650 -12.008 1.00 0.00 H new ATOM 316 N GLY A 27 31.073 -2.173 -8.725 1.00 0.00 N ATOM 317 CA GLY A 27 30.249 -2.251 -7.482 1.00 0.00 C ATOM 318 C GLY A 27 31.106 -1.897 -6.264 1.00 0.00 C ATOM 319 O GLY A 27 32.277 -1.590 -6.387 1.00 0.00 O ATOM 0 H GLY A 27 32.037 -1.867 -8.590 1.00 0.00 H new ATOM 0 HA2 GLY A 27 29.403 -1.567 -7.553 1.00 0.00 H new ATOM 0 HA3 GLY A 27 29.839 -3.255 -7.370 1.00 0.00 H new ATOM 323 N SER A 28 30.532 -1.934 -5.091 1.00 0.00 N ATOM 324 CA SER A 28 31.312 -1.603 -3.861 1.00 0.00 C ATOM 325 C SER A 28 30.613 -2.178 -2.619 1.00 0.00 C ATOM 326 O SER A 28 29.414 -2.392 -2.626 1.00 0.00 O ATOM 327 CB SER A 28 31.332 -0.071 -3.800 1.00 0.00 C ATOM 328 OG SER A 28 32.655 0.369 -3.512 1.00 0.00 O ATOM 0 H SER A 28 29.555 -2.179 -4.930 1.00 0.00 H new ATOM 0 HA SER A 28 32.317 -2.024 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 28 30.995 0.347 -4.749 1.00 0.00 H new ATOM 0 HB3 SER A 28 30.643 0.283 -3.033 1.00 0.00 H new ATOM 0 HG SER A 28 32.673 1.348 -3.474 1.00 0.00 H new ATOM 334 N PRO A 29 31.384 -2.405 -1.582 1.00 0.00 N ATOM 335 CA PRO A 29 30.818 -2.952 -0.314 1.00 0.00 C ATOM 336 C PRO A 29 29.899 -1.915 0.346 1.00 0.00 C ATOM 337 O PRO A 29 28.844 -2.243 0.853 1.00 0.00 O ATOM 338 CB PRO A 29 32.051 -3.235 0.538 1.00 0.00 C ATOM 339 CG PRO A 29 33.111 -2.328 -0.003 1.00 0.00 C ATOM 340 CD PRO A 29 32.834 -2.178 -1.478 1.00 0.00 C ATOM 0 HA PRO A 29 30.206 -3.842 -0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 29 31.858 -3.032 1.591 1.00 0.00 H new ATOM 0 HB3 PRO A 29 32.350 -4.280 0.464 1.00 0.00 H new ATOM 0 HG2 PRO A 29 33.085 -1.360 0.497 1.00 0.00 H new ATOM 0 HG3 PRO A 29 34.103 -2.747 0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 29 33.112 -1.188 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 29 33.397 -2.902 -2.067 1.00 0.00 H new ATOM 348 N ALA A 30 30.290 -0.665 0.332 1.00 0.00 N ATOM 349 CA ALA A 30 29.443 0.398 0.941 1.00 0.00 C ATOM 350 C ALA A 30 28.530 1.020 -0.121 1.00 0.00 C ATOM 351 O ALA A 30 28.429 2.228 -0.237 1.00 0.00 O ATOM 352 CB ALA A 30 30.424 1.440 1.478 1.00 0.00 C ATOM 0 H ALA A 30 31.164 -0.337 -0.078 1.00 0.00 H new ATOM 0 HA ALA A 30 28.799 0.006 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 30 29.870 2.256 1.942 1.00 0.00 H new ATOM 0 HB2 ALA A 30 31.077 0.978 2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 30 31.025 1.831 0.657 1.00 0.00 H new ATOM 358 N GLU A 31 27.865 0.200 -0.897 1.00 0.00 N ATOM 359 CA GLU A 31 26.956 0.727 -1.959 1.00 0.00 C ATOM 360 C GLU A 31 25.624 1.205 -1.358 1.00 0.00 C ATOM 361 O GLU A 31 24.834 1.842 -2.026 1.00 0.00 O ATOM 362 CB GLU A 31 26.727 -0.457 -2.914 1.00 0.00 C ATOM 363 CG GLU A 31 26.380 0.064 -4.319 1.00 0.00 C ATOM 364 CD GLU A 31 26.640 -1.025 -5.370 1.00 0.00 C ATOM 365 OE1 GLU A 31 27.693 -1.643 -5.324 1.00 0.00 O ATOM 366 OE2 GLU A 31 25.783 -1.216 -6.216 1.00 0.00 O ATOM 0 H GLU A 31 27.914 -0.817 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 31 27.388 1.588 -2.469 1.00 0.00 H new ATOM 0 HB2 GLU A 31 27.621 -1.079 -2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 31 25.919 -1.086 -2.540 1.00 0.00 H new ATOM 0 HG2 GLU A 31 25.334 0.370 -4.353 1.00 0.00 H new ATOM 0 HG3 GLU A 31 26.978 0.947 -4.545 1.00 0.00 H new ATOM 373 N GLY A 32 25.354 0.900 -0.112 1.00 0.00 N ATOM 374 CA GLY A 32 24.067 1.345 0.491 1.00 0.00 C ATOM 375 C GLY A 32 23.076 0.189 0.434 1.00 0.00 C ATOM 376 O GLY A 32 22.278 0.086 -0.477 1.00 0.00 O ATOM 0 H GLY A 32 25.966 0.367 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 32 24.222 1.659 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 32 23.674 2.206 -0.049 1.00 0.00 H new ATOM 380 N CYS A 33 23.121 -0.693 1.396 1.00 0.00 N ATOM 381 CA CYS A 33 22.182 -1.854 1.381 1.00 0.00 C ATOM 382 C CYS A 33 20.797 -1.417 1.877 1.00 0.00 C ATOM 383 O CYS A 33 20.326 -1.860 2.907 1.00 0.00 O ATOM 384 CB CYS A 33 22.799 -2.889 2.327 1.00 0.00 C ATOM 385 SG CYS A 33 22.584 -4.544 1.623 1.00 0.00 S ATOM 0 H CYS A 33 23.763 -0.661 2.188 1.00 0.00 H new ATOM 0 HA CYS A 33 22.046 -2.261 0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 33 23.858 -2.678 2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 33 22.324 -2.833 3.306 1.00 0.00 H new ATOM 390 N ALA A 34 20.139 -0.554 1.138 1.00 0.00 N ATOM 391 CA ALA A 34 18.780 -0.082 1.547 1.00 0.00 C ATOM 392 C ALA A 34 17.741 -0.536 0.514 1.00 0.00 C ATOM 393 O ALA A 34 17.023 0.268 -0.056 1.00 0.00 O ATOM 394 CB ALA A 34 18.885 1.444 1.580 1.00 0.00 C ATOM 0 H ALA A 34 20.488 -0.156 0.266 1.00 0.00 H new ATOM 0 HA ALA A 34 18.468 -0.484 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.925 1.869 1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.648 1.741 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.158 1.811 0.591 1.00 0.00 H new ATOM 400 N GLU A 35 17.664 -1.816 0.264 1.00 0.00 N ATOM 401 CA GLU A 35 16.687 -2.336 -0.740 1.00 0.00 C ATOM 402 C GLU A 35 16.199 -3.727 -0.327 1.00 0.00 C ATOM 403 O GLU A 35 16.351 -4.136 0.811 1.00 0.00 O ATOM 404 CB GLU A 35 17.479 -2.413 -2.051 1.00 0.00 C ATOM 405 CG GLU A 35 16.750 -1.629 -3.145 1.00 0.00 C ATOM 406 CD GLU A 35 17.756 -1.167 -4.195 1.00 0.00 C ATOM 407 OE1 GLU A 35 18.484 -0.230 -3.920 1.00 0.00 O ATOM 408 OE2 GLU A 35 17.789 -1.762 -5.255 1.00 0.00 O ATOM 0 H GLU A 35 18.239 -2.529 0.714 1.00 0.00 H new ATOM 0 HA GLU A 35 15.804 -1.703 -0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.480 -2.007 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 35 17.598 -3.453 -2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.986 -2.254 -3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 35 16.239 -0.769 -2.712 1.00 0.00 H new ATOM 415 N ALA A 36 15.630 -4.464 -1.248 1.00 0.00 N ATOM 416 CA ALA A 36 15.152 -5.839 -0.914 1.00 0.00 C ATOM 417 C ALA A 36 16.349 -6.795 -0.894 1.00 0.00 C ATOM 418 O ALA A 36 16.375 -7.755 -0.145 1.00 0.00 O ATOM 419 CB ALA A 36 14.179 -6.210 -2.036 1.00 0.00 C ATOM 0 H ALA A 36 15.477 -4.173 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 36 14.670 -5.895 0.062 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.785 -7.211 -1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.357 -5.494 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.702 -6.189 -2.992 1.00 0.00 H new ATOM 425 N GLU A 37 17.347 -6.525 -1.699 1.00 0.00 N ATOM 426 CA GLU A 37 18.554 -7.393 -1.724 1.00 0.00 C ATOM 427 C GLU A 37 19.819 -6.522 -1.719 1.00 0.00 C ATOM 428 O GLU A 37 20.491 -6.407 -0.710 1.00 0.00 O ATOM 429 CB GLU A 37 18.444 -8.209 -3.011 1.00 0.00 C ATOM 430 CG GLU A 37 17.965 -9.625 -2.673 1.00 0.00 C ATOM 431 CD GLU A 37 17.112 -10.178 -3.811 1.00 0.00 C ATOM 432 OE1 GLU A 37 16.228 -9.475 -4.265 1.00 0.00 O ATOM 433 OE2 GLU A 37 17.344 -11.305 -4.201 1.00 0.00 O ATOM 0 H GLU A 37 17.373 -5.734 -2.342 1.00 0.00 H new ATOM 0 HA GLU A 37 18.618 -8.046 -0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 37 17.747 -7.731 -3.700 1.00 0.00 H new ATOM 0 HB3 GLU A 37 19.411 -8.250 -3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.823 -10.276 -2.502 1.00 0.00 H new ATOM 0 HG3 GLU A 37 17.387 -9.610 -1.749 1.00 0.00 H new ATOM 440 N GLY A 38 20.134 -5.898 -2.830 1.00 0.00 N ATOM 441 CA GLY A 38 21.342 -5.018 -2.902 1.00 0.00 C ATOM 442 C GLY A 38 22.599 -5.807 -2.518 1.00 0.00 C ATOM 443 O GLY A 38 23.154 -6.529 -3.320 1.00 0.00 O ATOM 0 H GLY A 38 19.600 -5.962 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.449 -4.618 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.220 -4.166 -2.233 1.00 0.00 H new ATOM 447 N CYS A 39 23.043 -5.665 -1.296 1.00 0.00 N ATOM 448 CA CYS A 39 24.270 -6.398 -0.850 1.00 0.00 C ATOM 449 C CYS A 39 23.915 -7.663 -0.051 1.00 0.00 C ATOM 450 O CYS A 39 24.790 -8.324 0.481 1.00 0.00 O ATOM 451 CB CYS A 39 25.048 -5.393 0.018 1.00 0.00 C ATOM 452 SG CYS A 39 24.413 -5.396 1.726 1.00 0.00 S ATOM 0 H CYS A 39 22.610 -5.074 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 39 24.859 -6.744 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 39 26.108 -5.648 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.960 -4.393 -0.407 1.00 0.00 H new ATOM 457 N LEU A 40 22.645 -8.013 0.027 1.00 0.00 N ATOM 458 CA LEU A 40 22.220 -9.244 0.780 1.00 0.00 C ATOM 459 C LEU A 40 22.643 -9.160 2.255 1.00 0.00 C ATOM 460 O LEU A 40 22.994 -8.109 2.750 1.00 0.00 O ATOM 461 CB LEU A 40 22.917 -10.413 0.072 1.00 0.00 C ATOM 462 CG LEU A 40 21.917 -11.129 -0.838 1.00 0.00 C ATOM 463 CD1 LEU A 40 22.665 -11.868 -1.947 1.00 0.00 C ATOM 464 CD2 LEU A 40 21.112 -12.142 -0.018 1.00 0.00 C ATOM 0 H LEU A 40 21.880 -7.493 -0.403 1.00 0.00 H new ATOM 0 HA LEU A 40 21.136 -9.363 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 40 23.760 -10.047 -0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.319 -11.110 0.808 1.00 0.00 H new ATOM 0 HG LEU A 40 21.245 -10.392 -1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 40 21.949 -12.376 -2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 40 23.241 -11.154 -2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 40 23.339 -12.601 -1.505 1.00 0.00 H new ATOM 0 HD21 LEU A 40 20.400 -12.652 -0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 40 21.789 -12.874 0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 40 20.573 -11.623 0.775 1.00 0.00 H new