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 158:sc= -0.0486 (180deg=-0.267) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00257 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.329 USER MOD Single : A 24 ASN : amide:sc= -3.06! C(o=-3.1!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -2.224 4.292 -1.060 1.00 0.00 N ATOM 97 CA MET A 7 -2.213 3.195 -2.075 1.00 0.00 C ATOM 98 C MET A 7 -3.164 2.083 -1.625 1.00 0.00 C ATOM 99 O MET A 7 -3.086 1.620 -0.503 1.00 0.00 O ATOM 100 CB MET A 7 -0.766 2.640 -2.211 1.00 0.00 C ATOM 101 CG MET A 7 -0.320 2.617 -3.691 1.00 0.00 C ATOM 102 SD MET A 7 0.569 1.145 -4.257 1.00 0.00 S ATOM 103 CE MET A 7 -0.819 -0.018 -4.223 1.00 0.00 C ATOM 0 HA MET A 7 -2.542 3.576 -3.042 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.080 3.256 -1.630 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.718 1.633 -1.797 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.206 2.738 -4.314 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.315 3.485 -3.867 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.606 -0.858 -4.884 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.962 -0.384 -3.206 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.725 0.487 -4.558 1.00 0.00 H new ATOM 113 N ARG A 8 -4.030 1.703 -2.531 1.00 0.00 N ATOM 114 CA ARG A 8 -5.032 0.626 -2.258 1.00 0.00 C ATOM 115 C ARG A 8 -4.369 -0.758 -2.303 1.00 0.00 C ATOM 116 O ARG A 8 -3.451 -0.986 -3.068 1.00 0.00 O ATOM 117 CB ARG A 8 -6.159 0.703 -3.315 1.00 0.00 C ATOM 118 CG ARG A 8 -5.577 0.792 -4.761 1.00 0.00 C ATOM 119 CD ARG A 8 -6.201 -0.286 -5.662 1.00 0.00 C ATOM 120 NE ARG A 8 -7.655 0.014 -5.825 1.00 0.00 N ATOM 121 CZ ARG A 8 -8.217 -0.103 -6.997 1.00 0.00 C ATOM 122 NH1 ARG A 8 -8.212 0.921 -7.804 1.00 0.00 N ATOM 123 NH2 ARG A 8 -8.765 -1.241 -7.322 1.00 0.00 N ATOM 0 H ARG A 8 -4.086 2.102 -3.468 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.448 0.773 -1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.799 -0.176 -3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.785 1.573 -3.119 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.773 1.780 -5.178 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.495 0.667 -4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.706 -0.300 -6.633 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.065 -1.273 -5.221 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.208 0.310 -5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.773 1.796 -7.515 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.647 0.848 -8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.750 -2.021 -6.665 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.209 -1.351 -8.234 1.00 0.00 H new ATOM 137 N CYS A 9 -4.865 -1.637 -1.473 1.00 0.00 N ATOM 138 CA CYS A 9 -4.331 -3.030 -1.390 1.00 0.00 C ATOM 139 C CYS A 9 -5.470 -4.051 -1.235 1.00 0.00 C ATOM 140 O CYS A 9 -6.634 -3.712 -1.325 1.00 0.00 O ATOM 141 CB CYS A 9 -3.379 -3.088 -0.189 1.00 0.00 C ATOM 142 SG CYS A 9 -3.958 -2.325 1.348 1.00 0.00 S ATOM 0 H CYS A 9 -5.636 -1.444 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.802 -3.285 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.153 -4.135 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.442 -2.609 -0.474 1.00 0.00 H new ATOM 147 N LYS A 10 -5.078 -5.280 -1.007 1.00 0.00 N ATOM 148 CA LYS A 10 -6.032 -6.402 -0.828 1.00 0.00 C ATOM 149 C LYS A 10 -5.363 -7.567 -0.074 1.00 0.00 C ATOM 150 O LYS A 10 -6.034 -8.470 0.389 1.00 0.00 O ATOM 151 CB LYS A 10 -6.524 -6.883 -2.219 1.00 0.00 C ATOM 152 CG LYS A 10 -7.995 -7.358 -2.090 1.00 0.00 C ATOM 153 CD LYS A 10 -8.387 -8.245 -3.292 1.00 0.00 C ATOM 154 CE LYS A 10 -8.768 -7.366 -4.498 1.00 0.00 C ATOM 155 NZ LYS A 10 -9.293 -8.224 -5.599 1.00 0.00 N ATOM 0 H LYS A 10 -4.098 -5.554 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.881 -6.056 -0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.451 -6.074 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.895 -7.696 -2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.123 -7.916 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.658 -6.495 -2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.556 -8.899 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.225 -8.888 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.520 -6.634 -4.204 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.898 -6.807 -4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.549 -7.628 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.562 -8.906 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.134 -8.738 -5.268 1.00 0.00 H new ATOM 169 N GLN A 11 -4.058 -7.501 0.019 1.00 0.00 N ATOM 170 CA GLN A 11 -3.248 -8.548 0.723 1.00 0.00 C ATOM 171 C GLN A 11 -2.277 -7.834 1.675 1.00 0.00 C ATOM 172 O GLN A 11 -1.999 -6.664 1.505 1.00 0.00 O ATOM 173 CB GLN A 11 -2.459 -9.366 -0.322 1.00 0.00 C ATOM 174 CG GLN A 11 -3.388 -10.385 -1.029 1.00 0.00 C ATOM 175 CD GLN A 11 -3.008 -11.809 -0.606 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.065 -12.390 -1.106 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.717 -12.405 0.312 1.00 0.00 N ATOM 0 H GLN A 11 -3.503 -6.742 -0.376 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.892 -9.224 1.285 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.017 -8.695 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.637 -9.891 0.164 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.428 -10.184 -0.771 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.302 -10.281 -2.111 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.510 -11.924 0.736 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.479 -13.352 0.606 1.00 0.00 H new ATOM 186 N ASP A 12 -1.783 -8.546 2.657 1.00 0.00 N ATOM 187 CA ASP A 12 -0.831 -7.930 3.624 1.00 0.00 C ATOM 188 C ASP A 12 0.392 -7.377 2.868 1.00 0.00 C ATOM 189 O ASP A 12 0.625 -6.184 2.835 1.00 0.00 O ATOM 190 CB ASP A 12 -0.408 -9.009 4.639 1.00 0.00 C ATOM 191 CG ASP A 12 0.421 -8.348 5.752 1.00 0.00 C ATOM 192 OD1 ASP A 12 1.618 -8.229 5.543 1.00 0.00 O ATOM 193 OD2 ASP A 12 -0.196 -8.001 6.746 1.00 0.00 O ATOM 0 H ASP A 12 -2.000 -9.528 2.829 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.303 -7.101 4.152 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.288 -9.494 5.062 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.176 -9.784 4.143 1.00 0.00 H new ATOM 198 N SER A 13 1.128 -8.285 2.279 1.00 0.00 N ATOM 199 CA SER A 13 2.345 -7.940 1.501 1.00 0.00 C ATOM 200 C SER A 13 2.029 -7.255 0.150 1.00 0.00 C ATOM 201 O SER A 13 2.916 -7.069 -0.660 1.00 0.00 O ATOM 202 CB SER A 13 3.139 -9.246 1.277 1.00 0.00 C ATOM 203 OG SER A 13 2.256 -10.084 0.542 1.00 0.00 O ATOM 0 H SER A 13 0.923 -9.284 2.310 1.00 0.00 H new ATOM 0 HA SER A 13 2.928 -7.213 2.067 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.060 -9.060 0.724 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.423 -9.704 2.224 1.00 0.00 H new ATOM 0 HG SER A 13 2.695 -10.941 0.358 1.00 0.00 H new ATOM 209 N ASP A 14 0.778 -6.904 -0.046 1.00 0.00 N ATOM 210 CA ASP A 14 0.320 -6.229 -1.306 1.00 0.00 C ATOM 211 C ASP A 14 1.211 -5.024 -1.649 1.00 0.00 C ATOM 212 O ASP A 14 1.667 -4.875 -2.766 1.00 0.00 O ATOM 213 CB ASP A 14 -1.136 -5.776 -1.091 1.00 0.00 C ATOM 214 CG ASP A 14 -1.781 -5.174 -2.353 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.337 -4.110 -2.755 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.695 -5.820 -2.842 1.00 0.00 O ATOM 0 H ASP A 14 0.035 -7.062 0.635 1.00 0.00 H new ATOM 0 HA ASP A 14 0.387 -6.924 -2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.729 -6.629 -0.760 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.165 -5.038 -0.290 1.00 0.00 H new ATOM 221 N CYS A 15 1.415 -4.211 -0.648 1.00 0.00 N ATOM 222 CA CYS A 15 2.249 -2.986 -0.777 1.00 0.00 C ATOM 223 C CYS A 15 3.741 -3.287 -0.545 1.00 0.00 C ATOM 224 O CYS A 15 4.144 -4.435 -0.534 1.00 0.00 O ATOM 225 CB CYS A 15 1.678 -2.001 0.241 1.00 0.00 C ATOM 226 SG CYS A 15 -0.128 -1.982 0.376 1.00 0.00 S ATOM 0 H CYS A 15 1.024 -4.353 0.283 1.00 0.00 H new ATOM 0 HA CYS A 15 2.211 -2.569 -1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.096 -2.234 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.016 -0.998 -0.020 1.00 0.00 H new ATOM 231 N LEU A 16 4.508 -2.238 -0.370 1.00 0.00 N ATOM 232 CA LEU A 16 5.985 -2.357 -0.133 1.00 0.00 C ATOM 233 C LEU A 16 6.307 -3.352 0.995 1.00 0.00 C ATOM 234 O LEU A 16 5.679 -3.325 2.033 1.00 0.00 O ATOM 235 CB LEU A 16 6.557 -0.967 0.238 1.00 0.00 C ATOM 236 CG LEU A 16 6.164 0.103 -0.834 1.00 0.00 C ATOM 237 CD1 LEU A 16 5.033 1.009 -0.286 1.00 0.00 C ATOM 238 CD2 LEU A 16 7.387 0.986 -1.168 1.00 0.00 C ATOM 0 H LEU A 16 4.164 -1.278 -0.382 1.00 0.00 H new ATOM 0 HA LEU A 16 6.441 -2.729 -1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.181 -0.664 1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.642 -1.026 0.318 1.00 0.00 H new ATOM 0 HG LEU A 16 5.823 -0.413 -1.732 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.765 1.751 -1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.161 0.400 -0.050 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.377 1.514 0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.106 1.729 -1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.729 1.491 -0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.190 0.362 -1.561 1.00 0.00 H new ATOM 250 N ALA A 17 7.280 -4.198 0.756 1.00 0.00 N ATOM 251 CA ALA A 17 7.695 -5.222 1.771 1.00 0.00 C ATOM 252 C ALA A 17 7.903 -4.603 3.167 1.00 0.00 C ATOM 253 O ALA A 17 8.848 -3.874 3.396 1.00 0.00 O ATOM 254 CB ALA A 17 8.997 -5.880 1.293 1.00 0.00 C ATOM 0 H ALA A 17 7.813 -4.224 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 17 6.899 -5.961 1.864 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.314 -6.628 2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.830 -6.359 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.773 -5.121 1.192 1.00 0.00 H new ATOM 260 N GLY A 18 6.987 -4.930 4.046 1.00 0.00 N ATOM 261 CA GLY A 18 7.023 -4.422 5.454 1.00 0.00 C ATOM 262 C GLY A 18 5.645 -3.872 5.845 1.00 0.00 C ATOM 263 O GLY A 18 5.263 -3.915 6.999 1.00 0.00 O ATOM 0 H GLY A 18 6.197 -5.542 3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.310 -5.225 6.133 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.777 -3.640 5.549 1.00 0.00 H new ATOM 267 N CYS A 19 4.943 -3.372 4.859 1.00 0.00 N ATOM 268 CA CYS A 19 3.587 -2.798 5.060 1.00 0.00 C ATOM 269 C CYS A 19 2.534 -3.907 5.102 1.00 0.00 C ATOM 270 O CYS A 19 2.763 -5.017 4.661 1.00 0.00 O ATOM 271 CB CYS A 19 3.300 -1.848 3.905 1.00 0.00 C ATOM 272 SG CYS A 19 4.569 -0.626 3.494 1.00 0.00 S ATOM 0 H CYS A 19 5.270 -3.340 3.893 1.00 0.00 H new ATOM 0 HA CYS A 19 3.548 -2.264 6.009 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.110 -2.448 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.378 -1.312 4.131 1.00 0.00 H new ATOM 0 HG CYS A 19 4.167 0.097 2.491 1.00 0.00 H new ATOM 277 N VAL A 20 1.404 -3.543 5.643 1.00 0.00 N ATOM 278 CA VAL A 20 0.250 -4.455 5.781 1.00 0.00 C ATOM 279 C VAL A 20 -1.000 -3.713 5.299 1.00 0.00 C ATOM 280 O VAL A 20 -0.983 -2.501 5.210 1.00 0.00 O ATOM 281 CB VAL A 20 0.109 -4.873 7.273 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.423 -5.537 7.752 1.00 0.00 C ATOM 283 CG2 VAL A 20 -0.176 -3.645 8.170 1.00 0.00 C ATOM 0 H VAL A 20 1.235 -2.606 6.009 1.00 0.00 H new ATOM 0 HA VAL A 20 0.386 -5.357 5.185 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.724 -5.572 7.350 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.323 -5.829 8.797 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.626 -6.420 7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.246 -4.830 7.650 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.270 -3.966 9.207 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.645 -2.933 8.083 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.104 -3.170 7.852 1.00 0.00 H new ATOM 293 N CYS A 21 -2.037 -4.452 5.001 1.00 0.00 N ATOM 294 CA CYS A 21 -3.310 -3.824 4.523 1.00 0.00 C ATOM 295 C CYS A 21 -4.323 -3.885 5.670 1.00 0.00 C ATOM 296 O CYS A 21 -4.673 -4.955 6.130 1.00 0.00 O ATOM 297 CB CYS A 21 -3.820 -4.601 3.301 1.00 0.00 C ATOM 298 SG CYS A 21 -5.040 -3.770 2.255 1.00 0.00 S ATOM 0 H CYS A 21 -2.059 -5.470 5.068 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.155 -2.786 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.962 -4.860 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.255 -5.537 3.651 1.00 0.00 H new ATOM 303 N GLY A 22 -4.765 -2.729 6.097 1.00 0.00 N ATOM 304 CA GLY A 22 -5.746 -2.639 7.203 1.00 0.00 C ATOM 305 C GLY A 22 -7.178 -2.794 6.666 1.00 0.00 C ATOM 306 O GLY A 22 -7.369 -2.828 5.466 1.00 0.00 O ATOM 0 H GLY A 22 -4.477 -1.829 5.713 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.542 -3.414 7.942 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.643 -1.680 7.711 1.00 0.00 H new ATOM 310 N PRO A 23 -8.155 -2.878 7.544 1.00 0.00 N ATOM 311 CA PRO A 23 -9.578 -3.015 7.123 1.00 0.00 C ATOM 312 C PRO A 23 -10.005 -1.841 6.220 1.00 0.00 C ATOM 313 O PRO A 23 -10.971 -1.934 5.489 1.00 0.00 O ATOM 314 CB PRO A 23 -10.391 -3.087 8.425 1.00 0.00 C ATOM 315 CG PRO A 23 -9.376 -3.060 9.607 1.00 0.00 C ATOM 316 CD PRO A 23 -7.966 -2.841 9.020 1.00 0.00 C ATOM 0 HA PRO A 23 -9.743 -3.908 6.521 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.083 -2.247 8.493 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.990 -3.997 8.454 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.626 -2.262 10.306 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.415 -3.996 10.165 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.548 -1.887 9.341 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.276 -3.618 9.349 1.00 0.00 H new ATOM 324 N ASN A 24 -9.251 -0.771 6.315 1.00 0.00 N ATOM 325 CA ASN A 24 -9.503 0.459 5.522 1.00 0.00 C ATOM 326 C ASN A 24 -9.298 0.257 4.006 1.00 0.00 C ATOM 327 O ASN A 24 -9.644 1.121 3.222 1.00 0.00 O ATOM 328 CB ASN A 24 -8.565 1.571 6.050 1.00 0.00 C ATOM 329 CG ASN A 24 -7.100 1.117 6.014 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.651 0.340 6.832 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.319 1.580 5.081 1.00 0.00 N ATOM 0 H ASN A 24 -8.444 -0.706 6.935 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.550 0.736 5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.686 2.471 5.446 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.844 1.832 7.071 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.342 1.289 5.043 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.684 2.233 4.388 1.00 0.00 H new ATOM 338 N GLY A 25 -8.740 -0.870 3.633 1.00 0.00 N ATOM 339 CA GLY A 25 -8.488 -1.193 2.208 1.00 0.00 C ATOM 340 C GLY A 25 -7.194 -0.591 1.652 1.00 0.00 C ATOM 341 O GLY A 25 -6.812 -0.898 0.541 1.00 0.00 O ATOM 0 H GLY A 25 -8.443 -1.596 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.452 -2.276 2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.328 -0.837 1.611 1.00 0.00 H new ATOM 345 N PHE A 26 -6.555 0.245 2.430 1.00 0.00 N ATOM 346 CA PHE A 26 -5.280 0.896 2.001 1.00 0.00 C ATOM 347 C PHE A 26 -4.112 0.437 2.886 1.00 0.00 C ATOM 348 O PHE A 26 -4.302 -0.071 3.976 1.00 0.00 O ATOM 349 CB PHE A 26 -5.462 2.427 2.091 1.00 0.00 C ATOM 350 CG PHE A 26 -5.955 2.993 0.747 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.165 2.602 0.201 1.00 0.00 C ATOM 352 CD2 PHE A 26 -5.181 3.912 0.065 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.589 3.122 -1.004 1.00 0.00 C ATOM 354 CE2 PHE A 26 -5.602 4.433 -1.139 1.00 0.00 C ATOM 355 CZ PHE A 26 -6.807 4.038 -1.676 1.00 0.00 C ATOM 0 H PHE A 26 -6.870 0.509 3.364 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.046 0.610 0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.177 2.668 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.517 2.896 2.365 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.782 1.885 0.722 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.235 4.226 0.481 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.535 2.811 -1.422 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.987 5.151 -1.661 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.139 4.444 -2.620 1.00 0.00 H new ATOM 365 N CYS A 27 -2.925 0.633 2.368 1.00 0.00 N ATOM 366 CA CYS A 27 -1.695 0.240 3.107 1.00 0.00 C ATOM 367 C CYS A 27 -1.437 1.088 4.358 1.00 0.00 C ATOM 368 O CYS A 27 -1.686 2.277 4.395 1.00 0.00 O ATOM 369 CB CYS A 27 -0.479 0.366 2.193 1.00 0.00 C ATOM 370 SG CYS A 27 -0.652 -0.033 0.437 1.00 0.00 S ATOM 0 H CYS A 27 -2.758 1.054 1.454 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.853 -0.790 3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.121 1.393 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.305 -0.273 2.599 1.00 0.00 H new ATOM 375 N GLY A 28 -0.938 0.386 5.336 1.00 0.00 N ATOM 376 CA GLY A 28 -0.581 0.951 6.668 1.00 0.00 C ATOM 377 C GLY A 28 0.860 0.510 6.990 1.00 0.00 C ATOM 378 O GLY A 28 1.128 -0.658 6.747 1.00 0.00 O ATOM 379 OXT GLY A 28 1.601 1.359 7.454 1.00 0.00 O ATOM 0 H GLY A 28 -0.753 -0.614 5.259 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.655 2.038 6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.271 0.594 7.433 1.00 0.00 H new