USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.125 K(o=-0.13,f=-3.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00294 USER MOD Single : A 19 CYS SG : rot 78:sc= 0.605 USER MOD Single : A 24 ASN :FLIP amide:sc= -0.59 F(o=-3.1!,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -2.461 4.150 -1.101 1.00 0.00 N ATOM 97 CA MET A 7 -2.674 3.189 -2.228 1.00 0.00 C ATOM 98 C MET A 7 -3.554 2.036 -1.728 1.00 0.00 C ATOM 99 O MET A 7 -3.300 1.484 -0.672 1.00 0.00 O ATOM 100 CB MET A 7 -1.303 2.646 -2.701 1.00 0.00 C ATOM 101 CG MET A 7 -0.429 3.792 -3.252 1.00 0.00 C ATOM 102 SD MET A 7 1.003 3.323 -4.259 1.00 0.00 S ATOM 103 CE MET A 7 1.742 4.964 -4.456 1.00 0.00 C ATOM 0 HA MET A 7 -3.165 3.686 -3.065 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.792 2.158 -1.871 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.451 1.890 -3.472 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.064 4.445 -3.850 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.071 4.381 -2.408 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.649 4.885 -5.056 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.033 5.625 -4.955 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.990 5.371 -3.476 1.00 0.00 H new ATOM 113 N ARG A 8 -4.563 1.714 -2.503 1.00 0.00 N ATOM 114 CA ARG A 8 -5.496 0.607 -2.123 1.00 0.00 C ATOM 115 C ARG A 8 -4.827 -0.764 -2.284 1.00 0.00 C ATOM 116 O ARG A 8 -4.007 -0.957 -3.161 1.00 0.00 O ATOM 117 CB ARG A 8 -6.768 0.700 -3.006 1.00 0.00 C ATOM 118 CG ARG A 8 -6.498 0.338 -4.487 1.00 0.00 C ATOM 119 CD ARG A 8 -7.719 0.780 -5.324 1.00 0.00 C ATOM 120 NE ARG A 8 -7.547 0.330 -6.739 1.00 0.00 N ATOM 121 CZ ARG A 8 -6.627 0.866 -7.496 1.00 0.00 C ATOM 122 NH1 ARG A 8 -6.751 2.113 -7.863 1.00 0.00 N ATOM 123 NH2 ARG A 8 -5.613 0.132 -7.859 1.00 0.00 N ATOM 0 H ARG A 8 -4.781 2.174 -3.387 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.767 0.714 -1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.531 0.032 -2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.169 1.712 -2.951 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.595 0.835 -4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.334 -0.734 -4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.632 0.356 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.825 1.864 -5.287 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.152 -0.400 -7.116 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.559 2.656 -7.559 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.040 2.544 -8.454 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.550 -0.839 -7.552 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.882 0.528 -8.450 1.00 0.00 H new ATOM 137 N CYS A 9 -5.209 -1.670 -1.420 1.00 0.00 N ATOM 138 CA CYS A 9 -4.647 -3.052 -1.447 1.00 0.00 C ATOM 139 C CYS A 9 -5.723 -4.090 -1.130 1.00 0.00 C ATOM 140 O CYS A 9 -6.768 -3.779 -0.591 1.00 0.00 O ATOM 141 CB CYS A 9 -3.522 -3.152 -0.411 1.00 0.00 C ATOM 142 SG CYS A 9 -3.972 -2.876 1.321 1.00 0.00 S ATOM 0 H CYS A 9 -5.898 -1.506 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.263 -3.254 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.075 -4.143 -0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.750 -2.431 -0.679 1.00 0.00 H new ATOM 147 N LYS A 10 -5.403 -5.304 -1.492 1.00 0.00 N ATOM 148 CA LYS A 10 -6.279 -6.476 -1.286 1.00 0.00 C ATOM 149 C LYS A 10 -5.479 -7.624 -0.644 1.00 0.00 C ATOM 150 O LYS A 10 -6.046 -8.638 -0.285 1.00 0.00 O ATOM 151 CB LYS A 10 -6.867 -6.919 -2.653 1.00 0.00 C ATOM 152 CG LYS A 10 -5.772 -6.954 -3.748 1.00 0.00 C ATOM 153 CD LYS A 10 -6.343 -7.636 -5.012 1.00 0.00 C ATOM 154 CE LYS A 10 -5.338 -7.517 -6.180 1.00 0.00 C ATOM 155 NZ LYS A 10 -5.904 -6.654 -7.255 1.00 0.00 N ATOM 0 H LYS A 10 -4.519 -5.532 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.096 -6.211 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.319 -7.906 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.661 -6.233 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.443 -5.942 -3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.898 -7.498 -3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.550 -8.686 -4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.290 -7.173 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.399 -7.096 -5.821 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.112 -8.506 -6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.221 -6.580 -8.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.788 -7.073 -7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.098 -5.706 -6.873 1.00 0.00 H new ATOM 169 N GLN A 11 -4.187 -7.424 -0.524 1.00 0.00 N ATOM 170 CA GLN A 11 -3.285 -8.455 0.085 1.00 0.00 C ATOM 171 C GLN A 11 -2.325 -7.813 1.097 1.00 0.00 C ATOM 172 O GLN A 11 -1.994 -6.647 0.999 1.00 0.00 O ATOM 173 CB GLN A 11 -2.478 -9.143 -1.043 1.00 0.00 C ATOM 174 CG GLN A 11 -3.250 -10.376 -1.570 1.00 0.00 C ATOM 175 CD GLN A 11 -3.145 -11.556 -0.587 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.733 -11.419 0.550 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.510 -12.740 -0.995 1.00 0.00 N ATOM 0 H GLN A 11 -3.711 -6.574 -0.828 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.891 -9.191 0.614 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.302 -8.439 -1.856 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.501 -9.448 -0.668 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.298 -10.116 -1.721 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.852 -10.671 -2.541 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.857 -12.867 -1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.448 -13.538 -0.363 1.00 0.00 H new ATOM 186 N ASP A 12 -1.896 -8.600 2.052 1.00 0.00 N ATOM 187 CA ASP A 12 -0.961 -8.090 3.088 1.00 0.00 C ATOM 188 C ASP A 12 0.334 -7.630 2.405 1.00 0.00 C ATOM 189 O ASP A 12 0.706 -6.475 2.466 1.00 0.00 O ATOM 190 CB ASP A 12 -0.669 -9.218 4.097 1.00 0.00 C ATOM 191 CG ASP A 12 0.127 -8.630 5.276 1.00 0.00 C ATOM 192 OD1 ASP A 12 1.338 -8.553 5.135 1.00 0.00 O ATOM 193 OD2 ASP A 12 -0.525 -8.290 6.249 1.00 0.00 O ATOM 0 H ASP A 12 -2.158 -9.580 2.155 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.401 -7.246 3.619 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.601 -9.658 4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.102 -10.016 3.618 1.00 0.00 H new ATOM 198 N SER A 13 0.966 -8.582 1.766 1.00 0.00 N ATOM 199 CA SER A 13 2.238 -8.347 1.036 1.00 0.00 C ATOM 200 C SER A 13 2.053 -7.478 -0.226 1.00 0.00 C ATOM 201 O SER A 13 2.998 -7.277 -0.965 1.00 0.00 O ATOM 202 CB SER A 13 2.833 -9.719 0.657 1.00 0.00 C ATOM 203 OG SER A 13 1.819 -10.347 -0.118 1.00 0.00 O ATOM 0 H SER A 13 0.635 -9.546 1.722 1.00 0.00 H new ATOM 0 HA SER A 13 2.913 -7.794 1.689 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.756 -9.607 0.087 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.075 -10.305 1.544 1.00 0.00 H new ATOM 0 HG SER A 13 2.126 -11.234 -0.401 1.00 0.00 H new ATOM 209 N ASP A 14 0.851 -6.994 -0.438 1.00 0.00 N ATOM 210 CA ASP A 14 0.548 -6.135 -1.628 1.00 0.00 C ATOM 211 C ASP A 14 1.525 -4.953 -1.705 1.00 0.00 C ATOM 212 O ASP A 14 2.052 -4.653 -2.758 1.00 0.00 O ATOM 213 CB ASP A 14 -0.895 -5.648 -1.482 1.00 0.00 C ATOM 214 CG ASP A 14 -1.526 -5.128 -2.785 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.824 -4.541 -3.592 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.719 -5.366 -2.875 1.00 0.00 O ATOM 0 H ASP A 14 0.053 -7.162 0.175 1.00 0.00 H new ATOM 0 HA ASP A 14 0.663 -6.702 -2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.505 -6.466 -1.099 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.924 -4.853 -0.737 1.00 0.00 H new ATOM 221 N CYS A 15 1.733 -4.327 -0.573 1.00 0.00 N ATOM 222 CA CYS A 15 2.664 -3.160 -0.505 1.00 0.00 C ATOM 223 C CYS A 15 4.107 -3.648 -0.283 1.00 0.00 C ATOM 224 O CYS A 15 4.364 -4.837 -0.285 1.00 0.00 O ATOM 225 CB CYS A 15 2.187 -2.241 0.642 1.00 0.00 C ATOM 226 SG CYS A 15 1.012 -0.946 0.168 1.00 0.00 S ATOM 0 H CYS A 15 1.294 -4.577 0.313 1.00 0.00 H new ATOM 0 HA CYS A 15 2.658 -2.600 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.727 -2.860 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.060 -1.768 1.092 1.00 0.00 H new ATOM 231 N LEU A 16 5.007 -2.716 -0.097 1.00 0.00 N ATOM 232 CA LEU A 16 6.449 -3.063 0.123 1.00 0.00 C ATOM 233 C LEU A 16 6.722 -3.788 1.450 1.00 0.00 C ATOM 234 O LEU A 16 5.922 -3.777 2.365 1.00 0.00 O ATOM 235 CB LEU A 16 7.284 -1.762 0.073 1.00 0.00 C ATOM 236 CG LEU A 16 8.622 -2.005 -0.685 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.388 -1.898 -2.207 1.00 0.00 C ATOM 238 CD2 LEU A 16 9.656 -0.946 -0.253 1.00 0.00 C ATOM 0 H LEU A 16 4.804 -1.716 -0.088 1.00 0.00 H new ATOM 0 HA LEU A 16 6.731 -3.757 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.715 -0.976 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.490 -1.415 1.086 1.00 0.00 H new ATOM 0 HG LEU A 16 8.994 -3.001 -0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.328 -2.069 -2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.658 -2.646 -2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.013 -0.903 -2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.593 -1.115 -0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.279 0.049 -0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.828 -1.022 0.821 1.00 0.00 H new ATOM 250 N ALA A 17 7.879 -4.401 1.497 1.00 0.00 N ATOM 251 CA ALA A 17 8.325 -5.161 2.706 1.00 0.00 C ATOM 252 C ALA A 17 8.155 -4.348 4.001 1.00 0.00 C ATOM 253 O ALA A 17 8.663 -3.248 4.117 1.00 0.00 O ATOM 254 CB ALA A 17 9.801 -5.542 2.521 1.00 0.00 C ATOM 0 H ALA A 17 8.549 -4.406 0.728 1.00 0.00 H new ATOM 0 HA ALA A 17 7.702 -6.050 2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.145 -6.098 3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.908 -6.162 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.399 -4.638 2.408 1.00 0.00 H new ATOM 260 N GLY A 18 7.434 -4.935 4.924 1.00 0.00 N ATOM 261 CA GLY A 18 7.170 -4.288 6.246 1.00 0.00 C ATOM 262 C GLY A 18 5.716 -3.818 6.382 1.00 0.00 C ATOM 263 O GLY A 18 5.221 -3.702 7.487 1.00 0.00 O ATOM 0 H GLY A 18 7.008 -5.855 4.814 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.398 -4.993 7.045 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.838 -3.436 6.372 1.00 0.00 H new ATOM 267 N CYS A 19 5.066 -3.563 5.269 1.00 0.00 N ATOM 268 CA CYS A 19 3.651 -3.101 5.293 1.00 0.00 C ATOM 269 C CYS A 19 2.661 -4.275 5.341 1.00 0.00 C ATOM 270 O CYS A 19 3.024 -5.424 5.181 1.00 0.00 O ATOM 271 CB CYS A 19 3.416 -2.260 4.039 1.00 0.00 C ATOM 272 SG CYS A 19 4.762 -1.188 3.479 1.00 0.00 S ATOM 0 H CYS A 19 5.467 -3.659 4.336 1.00 0.00 H new ATOM 0 HA CYS A 19 3.480 -2.514 6.195 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.166 -2.938 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.540 -1.635 4.214 1.00 0.00 H new ATOM 0 HG CYS A 19 5.653 -1.900 2.855 1.00 0.00 H new ATOM 277 N VAL A 20 1.427 -3.907 5.562 1.00 0.00 N ATOM 278 CA VAL A 20 0.288 -4.850 5.652 1.00 0.00 C ATOM 279 C VAL A 20 -0.930 -4.118 5.079 1.00 0.00 C ATOM 280 O VAL A 20 -0.913 -2.904 4.994 1.00 0.00 O ATOM 281 CB VAL A 20 0.027 -5.248 7.139 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.246 -6.007 7.711 1.00 0.00 C ATOM 283 CG2 VAL A 20 -0.245 -3.997 8.015 1.00 0.00 C ATOM 0 H VAL A 20 1.156 -2.932 5.690 1.00 0.00 H new ATOM 0 HA VAL A 20 0.494 -5.767 5.100 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.853 -5.891 7.159 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.051 -6.279 8.748 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.420 -6.910 7.126 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.128 -5.368 7.663 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.423 -4.306 9.045 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.619 -3.333 7.979 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.122 -3.472 7.637 1.00 0.00 H new ATOM 293 N CYS A 21 -1.949 -4.846 4.703 1.00 0.00 N ATOM 294 CA CYS A 21 -3.161 -4.176 4.137 1.00 0.00 C ATOM 295 C CYS A 21 -4.028 -3.616 5.277 1.00 0.00 C ATOM 296 O CYS A 21 -4.754 -4.345 5.926 1.00 0.00 O ATOM 297 CB CYS A 21 -3.955 -5.205 3.301 1.00 0.00 C ATOM 298 SG CYS A 21 -4.907 -4.574 1.894 1.00 0.00 S ATOM 0 H CYS A 21 -1.997 -5.863 4.761 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.865 -3.346 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.253 -5.950 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.643 -5.723 3.969 1.00 0.00 H new ATOM 303 N GLY A 22 -3.914 -2.325 5.483 1.00 0.00 N ATOM 304 CA GLY A 22 -4.685 -1.624 6.549 1.00 0.00 C ATOM 305 C GLY A 22 -6.198 -1.910 6.428 1.00 0.00 C ATOM 306 O GLY A 22 -6.784 -1.512 5.440 1.00 0.00 O ATOM 0 H GLY A 22 -3.302 -1.716 4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.329 -1.944 7.528 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.509 -0.550 6.482 1.00 0.00 H new ATOM 310 N PRO A 23 -6.790 -2.578 7.405 1.00 0.00 N ATOM 311 CA PRO A 23 -8.241 -2.908 7.393 1.00 0.00 C ATOM 312 C PRO A 23 -9.091 -1.631 7.324 1.00 0.00 C ATOM 313 O PRO A 23 -9.504 -1.060 8.315 1.00 0.00 O ATOM 314 CB PRO A 23 -8.497 -3.732 8.673 1.00 0.00 C ATOM 315 CG PRO A 23 -7.133 -3.898 9.392 1.00 0.00 C ATOM 316 CD PRO A 23 -6.088 -3.079 8.612 1.00 0.00 C ATOM 0 HA PRO A 23 -8.525 -3.485 6.513 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.214 -3.226 9.320 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.922 -4.705 8.426 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.200 -3.550 10.423 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.846 -4.949 9.428 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.708 -2.254 9.215 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.232 -3.696 8.339 1.00 0.00 H new ATOM 324 N ASN A 24 -9.304 -1.249 6.097 1.00 0.00 N ATOM 325 CA ASN A 24 -10.094 -0.044 5.732 1.00 0.00 C ATOM 326 C ASN A 24 -10.163 0.030 4.201 1.00 0.00 C ATOM 327 O ASN A 24 -11.173 0.421 3.649 1.00 0.00 O ATOM 328 CB ASN A 24 -9.415 1.246 6.290 1.00 0.00 C ATOM 329 CG ASN A 24 -7.886 1.152 6.194 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.312 1.332 5.038 1.00 0.00 O flip ATOM 331 ND2 ASN A 24 -7.201 0.914 7.169 1.00 0.00 N flip ATOM 0 H ASN A 24 -8.940 -1.755 5.289 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.094 -0.113 6.160 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.765 2.115 5.732 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.709 1.395 7.329 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.640 0.772 8.078 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.187 0.857 7.078 1.00 0.00 H new ATOM 338 N GLY A 25 -9.079 -0.353 3.567 1.00 0.00 N ATOM 339 CA GLY A 25 -8.998 -0.338 2.087 1.00 0.00 C ATOM 340 C GLY A 25 -7.559 -0.168 1.595 1.00 0.00 C ATOM 341 O GLY A 25 -7.090 -0.899 0.745 1.00 0.00 O ATOM 0 H GLY A 25 -8.233 -0.681 4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.409 -1.267 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.613 0.474 1.698 1.00 0.00 H new ATOM 345 N PHE A 26 -6.898 0.812 2.153 1.00 0.00 N ATOM 346 CA PHE A 26 -5.489 1.126 1.794 1.00 0.00 C ATOM 347 C PHE A 26 -4.506 0.469 2.761 1.00 0.00 C ATOM 348 O PHE A 26 -4.882 0.086 3.852 1.00 0.00 O ATOM 349 CB PHE A 26 -5.338 2.655 1.816 1.00 0.00 C ATOM 350 CG PHE A 26 -6.581 3.321 1.192 1.00 0.00 C ATOM 351 CD1 PHE A 26 -6.643 3.577 -0.166 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.657 3.665 1.992 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.764 4.166 -0.714 1.00 0.00 C ATOM 354 CE2 PHE A 26 -8.777 4.253 1.445 1.00 0.00 C ATOM 355 CZ PHE A 26 -8.831 4.504 0.090 1.00 0.00 C ATOM 0 H PHE A 26 -7.293 1.426 2.866 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.260 0.732 0.804 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.208 3.000 2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.444 2.948 1.265 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.810 3.314 -0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.619 3.471 3.054 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.805 4.363 -1.775 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.612 4.517 2.077 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.708 4.965 -0.340 1.00 0.00 H new ATOM 365 N CYS A 27 -3.277 0.363 2.319 1.00 0.00 N ATOM 366 CA CYS A 27 -2.215 -0.254 3.161 1.00 0.00 C ATOM 367 C CYS A 27 -1.979 0.579 4.426 1.00 0.00 C ATOM 368 O CYS A 27 -2.405 1.715 4.526 1.00 0.00 O ATOM 369 CB CYS A 27 -0.914 -0.321 2.378 1.00 0.00 C ATOM 370 SG CYS A 27 -0.759 -1.468 0.987 1.00 0.00 S ATOM 0 H CYS A 27 -2.965 0.682 1.402 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.540 -1.256 3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.712 0.680 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.120 -0.560 3.086 1.00 0.00 H new ATOM 375 N GLY A 28 -1.298 -0.039 5.351 1.00 0.00 N ATOM 376 CA GLY A 28 -0.968 0.619 6.651 1.00 0.00 C ATOM 377 C GLY A 28 0.342 1.422 6.531 1.00 0.00 C ATOM 378 O GLY A 28 0.588 1.923 5.445 1.00 0.00 O ATOM 379 OXT GLY A 28 1.026 1.493 7.537 1.00 0.00 O ATOM 0 H GLY A 28 -0.948 -0.993 5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.782 1.281 6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.870 -0.135 7.432 1.00 0.00 H new