USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 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 -168:sc= 0 (180deg=-0.136) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.864 X(o=-0.86,f=-0.63) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -150:sc= -0.931 USER MOD Single : A 24 ASN :FLIP amide:sc= -3.1 F(o=-4.9!,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -3.079 4.032 -1.798 1.00 0.00 N ATOM 97 CA MET A 7 -2.808 2.750 -2.518 1.00 0.00 C ATOM 98 C MET A 7 -3.706 1.630 -1.969 1.00 0.00 C ATOM 99 O MET A 7 -3.469 1.128 -0.887 1.00 0.00 O ATOM 100 CB MET A 7 -1.310 2.380 -2.334 1.00 0.00 C ATOM 101 CG MET A 7 -0.882 1.360 -3.409 1.00 0.00 C ATOM 102 SD MET A 7 0.879 0.952 -3.518 1.00 0.00 S ATOM 103 CE MET A 7 1.485 2.530 -4.170 1.00 0.00 C ATOM 0 HA MET A 7 -3.028 2.871 -3.579 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.694 3.276 -2.406 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.150 1.962 -1.340 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.432 0.435 -3.233 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.200 1.740 -4.380 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.515 2.413 -4.506 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.862 2.840 -5.009 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.443 3.287 -3.387 1.00 0.00 H new ATOM 113 N ARG A 8 -4.709 1.281 -2.741 1.00 0.00 N ATOM 114 CA ARG A 8 -5.669 0.200 -2.341 1.00 0.00 C ATOM 115 C ARG A 8 -4.906 -1.129 -2.293 1.00 0.00 C ATOM 116 O ARG A 8 -4.080 -1.385 -3.148 1.00 0.00 O ATOM 117 CB ARG A 8 -6.817 0.111 -3.385 1.00 0.00 C ATOM 118 CG ARG A 8 -8.165 0.552 -2.753 1.00 0.00 C ATOM 119 CD ARG A 8 -9.023 1.315 -3.792 1.00 0.00 C ATOM 120 NE ARG A 8 -8.266 2.498 -4.312 1.00 0.00 N ATOM 121 CZ ARG A 8 -7.713 3.351 -3.490 1.00 0.00 C ATOM 122 NH1 ARG A 8 -8.478 4.107 -2.754 1.00 0.00 N ATOM 123 NH2 ARG A 8 -6.411 3.416 -3.438 1.00 0.00 N ATOM 0 H ARG A 8 -4.906 1.707 -3.647 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.099 0.419 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.587 0.744 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.900 -0.910 -3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.709 -0.322 -2.394 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.978 1.189 -1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.287 0.651 -4.615 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.957 1.643 -3.335 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.181 2.640 -5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.493 4.028 -2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.062 4.778 -2.108 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.846 2.809 -4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.958 4.074 -2.804 1.00 0.00 H new ATOM 137 N CYS A 9 -5.204 -1.934 -1.304 1.00 0.00 N ATOM 138 CA CYS A 9 -4.510 -3.248 -1.175 1.00 0.00 C ATOM 139 C CYS A 9 -5.352 -4.418 -1.680 1.00 0.00 C ATOM 140 O CYS A 9 -6.498 -4.578 -1.308 1.00 0.00 O ATOM 141 CB CYS A 9 -4.169 -3.521 0.290 1.00 0.00 C ATOM 142 SG CYS A 9 -5.454 -4.318 1.286 1.00 0.00 S ATOM 0 H CYS A 9 -5.897 -1.737 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.611 -3.176 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.277 -4.146 0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.911 -2.573 0.762 1.00 0.00 H new ATOM 147 N LYS A 10 -4.733 -5.193 -2.528 1.00 0.00 N ATOM 148 CA LYS A 10 -5.383 -6.382 -3.108 1.00 0.00 C ATOM 149 C LYS A 10 -4.984 -7.567 -2.204 1.00 0.00 C ATOM 150 O LYS A 10 -5.635 -8.593 -2.191 1.00 0.00 O ATOM 151 CB LYS A 10 -4.884 -6.570 -4.571 1.00 0.00 C ATOM 152 CG LYS A 10 -3.376 -6.947 -4.657 1.00 0.00 C ATOM 153 CD LYS A 10 -2.665 -6.099 -5.733 1.00 0.00 C ATOM 154 CE LYS A 10 -3.079 -6.555 -7.140 1.00 0.00 C ATOM 155 NZ LYS A 10 -2.571 -5.575 -8.140 1.00 0.00 N ATOM 0 H LYS A 10 -3.776 -5.039 -2.846 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.469 -6.295 -3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.475 -7.348 -5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.055 -5.649 -5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.900 -6.789 -3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.273 -8.006 -4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.914 -5.047 -5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.585 -6.188 -5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.676 -7.547 -7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.164 -6.631 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.848 -5.878 -9.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.975 -4.637 -7.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.534 -5.524 -8.080 1.00 0.00 H new ATOM 169 N GLN A 11 -3.912 -7.357 -1.472 1.00 0.00 N ATOM 170 CA GLN A 11 -3.349 -8.372 -0.525 1.00 0.00 C ATOM 171 C GLN A 11 -2.624 -7.613 0.602 1.00 0.00 C ATOM 172 O GLN A 11 -2.231 -6.476 0.427 1.00 0.00 O ATOM 173 CB GLN A 11 -2.340 -9.280 -1.266 1.00 0.00 C ATOM 174 CG GLN A 11 -3.061 -10.464 -1.955 1.00 0.00 C ATOM 175 CD GLN A 11 -3.096 -10.249 -3.475 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.078 -10.246 -4.139 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.244 -10.065 -4.066 1.00 0.00 N ATOM 0 H GLN A 11 -3.384 -6.485 -1.496 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.147 -8.995 -0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.799 -8.696 -2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.601 -9.660 -0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.547 -11.397 -1.724 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.076 -10.555 -1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.105 -10.065 -3.519 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.281 -9.921 -5.075 1.00 0.00 H new ATOM 186 N ASP A 12 -2.461 -8.258 1.730 1.00 0.00 N ATOM 187 CA ASP A 12 -1.771 -7.623 2.890 1.00 0.00 C ATOM 188 C ASP A 12 -0.378 -7.096 2.488 1.00 0.00 C ATOM 189 O ASP A 12 -0.148 -5.902 2.444 1.00 0.00 O ATOM 190 CB ASP A 12 -1.649 -8.676 4.017 1.00 0.00 C ATOM 191 CG ASP A 12 -0.872 -8.076 5.203 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.450 -7.207 5.831 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.249 -8.513 5.410 1.00 0.00 O ATOM 0 H ASP A 12 -2.782 -9.212 1.897 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.352 -6.768 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.640 -8.993 4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.137 -9.563 3.645 1.00 0.00 H new ATOM 198 N SER A 13 0.500 -8.026 2.207 1.00 0.00 N ATOM 199 CA SER A 13 1.894 -7.714 1.798 1.00 0.00 C ATOM 200 C SER A 13 2.011 -7.160 0.361 1.00 0.00 C ATOM 201 O SER A 13 3.087 -7.168 -0.210 1.00 0.00 O ATOM 202 CB SER A 13 2.720 -9.007 1.952 1.00 0.00 C ATOM 203 OG SER A 13 2.160 -9.908 1.006 1.00 0.00 O ATOM 0 H SER A 13 0.294 -9.024 2.248 1.00 0.00 H new ATOM 0 HA SER A 13 2.271 -6.917 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.776 -8.828 1.751 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.651 -9.403 2.965 1.00 0.00 H new ATOM 0 HG SER A 13 2.639 -10.762 1.044 1.00 0.00 H new ATOM 209 N ASP A 14 0.909 -6.699 -0.179 1.00 0.00 N ATOM 210 CA ASP A 14 0.879 -6.134 -1.565 1.00 0.00 C ATOM 211 C ASP A 14 1.934 -5.031 -1.752 1.00 0.00 C ATOM 212 O ASP A 14 2.658 -5.026 -2.729 1.00 0.00 O ATOM 213 CB ASP A 14 -0.543 -5.593 -1.794 1.00 0.00 C ATOM 214 CG ASP A 14 -0.791 -4.937 -3.168 1.00 0.00 C ATOM 215 OD1 ASP A 14 0.076 -4.961 -4.028 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.898 -4.436 -3.265 1.00 0.00 O ATOM 0 H ASP A 14 0.006 -6.691 0.296 1.00 0.00 H new ATOM 0 HA ASP A 14 1.122 -6.905 -2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.249 -6.414 -1.670 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.764 -4.862 -1.017 1.00 0.00 H new ATOM 221 N CYS A 15 1.984 -4.135 -0.799 1.00 0.00 N ATOM 222 CA CYS A 15 2.966 -3.010 -0.862 1.00 0.00 C ATOM 223 C CYS A 15 4.365 -3.484 -0.425 1.00 0.00 C ATOM 224 O CYS A 15 4.567 -4.649 -0.139 1.00 0.00 O ATOM 225 CB CYS A 15 2.442 -1.880 0.048 1.00 0.00 C ATOM 226 SG CYS A 15 1.297 -0.696 -0.706 1.00 0.00 S ATOM 0 H CYS A 15 1.383 -4.135 0.025 1.00 0.00 H new ATOM 0 HA CYS A 15 3.065 -2.644 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.946 -2.335 0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.299 -1.327 0.433 1.00 0.00 H new ATOM 231 N LEU A 16 5.284 -2.553 -0.391 1.00 0.00 N ATOM 232 CA LEU A 16 6.704 -2.832 0.008 1.00 0.00 C ATOM 233 C LEU A 16 6.867 -3.672 1.287 1.00 0.00 C ATOM 234 O LEU A 16 6.027 -3.654 2.164 1.00 0.00 O ATOM 235 CB LEU A 16 7.426 -1.480 0.186 1.00 0.00 C ATOM 236 CG LEU A 16 6.692 -0.599 1.254 1.00 0.00 C ATOM 237 CD1 LEU A 16 7.689 -0.167 2.345 1.00 0.00 C ATOM 238 CD2 LEU A 16 6.092 0.658 0.586 1.00 0.00 C ATOM 0 H LEU A 16 5.105 -1.578 -0.631 1.00 0.00 H new ATOM 0 HA LEU A 16 7.139 -3.436 -0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.458 -1.650 0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.461 -0.952 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 16 5.890 -1.186 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.175 0.445 3.086 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.104 -1.051 2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.495 0.411 1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.585 1.262 1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.890 1.243 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.378 0.357 -0.180 1.00 0.00 H new ATOM 250 N ALA A 17 7.966 -4.385 1.346 1.00 0.00 N ATOM 251 CA ALA A 17 8.269 -5.254 2.528 1.00 0.00 C ATOM 252 C ALA A 17 8.202 -4.444 3.836 1.00 0.00 C ATOM 253 O ALA A 17 9.056 -3.624 4.116 1.00 0.00 O ATOM 254 CB ALA A 17 9.673 -5.853 2.339 1.00 0.00 C ATOM 0 H ALA A 17 8.677 -4.402 0.614 1.00 0.00 H new ATOM 0 HA ALA A 17 7.528 -6.050 2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.914 -6.490 3.190 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.696 -6.445 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.405 -5.049 2.269 1.00 0.00 H new ATOM 260 N GLY A 18 7.164 -4.712 4.588 1.00 0.00 N ATOM 261 CA GLY A 18 6.940 -4.016 5.892 1.00 0.00 C ATOM 262 C GLY A 18 5.488 -3.532 6.002 1.00 0.00 C ATOM 263 O GLY A 18 4.992 -3.328 7.093 1.00 0.00 O ATOM 0 H GLY A 18 6.448 -5.398 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.167 -4.693 6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.619 -3.168 5.980 1.00 0.00 H new ATOM 267 N CYS A 19 4.851 -3.364 4.869 1.00 0.00 N ATOM 268 CA CYS A 19 3.437 -2.896 4.836 1.00 0.00 C ATOM 269 C CYS A 19 2.437 -4.014 5.129 1.00 0.00 C ATOM 270 O CYS A 19 2.677 -5.180 4.877 1.00 0.00 O ATOM 271 CB CYS A 19 3.141 -2.304 3.447 1.00 0.00 C ATOM 272 SG CYS A 19 3.674 -0.603 3.134 1.00 0.00 S ATOM 0 H CYS A 19 5.262 -3.536 3.951 1.00 0.00 H new ATOM 0 HA CYS A 19 3.321 -2.146 5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.609 -2.946 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.065 -2.355 3.282 1.00 0.00 H new ATOM 0 HG CYS A 19 2.871 -0.047 2.276 1.00 0.00 H new ATOM 277 N VAL A 20 1.333 -3.570 5.663 1.00 0.00 N ATOM 278 CA VAL A 20 0.199 -4.437 6.040 1.00 0.00 C ATOM 279 C VAL A 20 -1.061 -3.630 5.743 1.00 0.00 C ATOM 280 O VAL A 20 -1.046 -2.417 5.802 1.00 0.00 O ATOM 281 CB VAL A 20 0.252 -4.801 7.547 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.385 -5.818 7.783 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.499 -3.546 8.423 1.00 0.00 C ATOM 0 H VAL A 20 1.172 -2.582 5.861 1.00 0.00 H new ATOM 0 HA VAL A 20 0.224 -5.375 5.485 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.709 -5.230 7.830 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.427 -6.077 8.841 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.195 -6.717 7.196 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.336 -5.380 7.479 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.531 -3.836 9.473 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.448 -3.089 8.144 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.308 -2.830 8.268 1.00 0.00 H new ATOM 293 N CYS A 21 -2.120 -4.326 5.443 1.00 0.00 N ATOM 294 CA CYS A 21 -3.405 -3.638 5.126 1.00 0.00 C ATOM 295 C CYS A 21 -4.383 -3.665 6.301 1.00 0.00 C ATOM 296 O CYS A 21 -5.040 -4.660 6.544 1.00 0.00 O ATOM 297 CB CYS A 21 -4.025 -4.321 3.908 1.00 0.00 C ATOM 298 SG CYS A 21 -5.359 -3.419 3.089 1.00 0.00 S ATOM 0 H CYS A 21 -2.153 -5.345 5.403 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.196 -2.589 4.918 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.236 -4.505 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.407 -5.294 4.217 1.00 0.00 H new ATOM 303 N GLY A 22 -4.446 -2.562 7.004 1.00 0.00 N ATOM 304 CA GLY A 22 -5.358 -2.453 8.168 1.00 0.00 C ATOM 305 C GLY A 22 -6.826 -2.381 7.700 1.00 0.00 C ATOM 306 O GLY A 22 -7.095 -2.493 6.519 1.00 0.00 O ATOM 0 H GLY A 22 -3.895 -1.725 6.813 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.222 -3.311 8.826 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.111 -1.564 8.749 1.00 0.00 H new ATOM 310 N PRO A 23 -7.746 -2.189 8.620 1.00 0.00 N ATOM 311 CA PRO A 23 -9.186 -2.016 8.276 1.00 0.00 C ATOM 312 C PRO A 23 -9.431 -0.891 7.246 1.00 0.00 C ATOM 313 O PRO A 23 -10.505 -0.799 6.682 1.00 0.00 O ATOM 314 CB PRO A 23 -9.898 -1.748 9.612 1.00 0.00 C ATOM 315 CG PRO A 23 -8.840 -1.932 10.744 1.00 0.00 C ATOM 316 CD PRO A 23 -7.464 -2.125 10.079 1.00 0.00 C ATOM 0 HA PRO A 23 -9.576 -2.908 7.785 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.311 -0.740 9.632 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.731 -2.437 9.749 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.828 -1.062 11.400 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.089 -2.794 11.363 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.792 -1.300 10.315 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.982 -3.038 10.428 1.00 0.00 H new ATOM 324 N ASN A 24 -8.429 -0.071 7.033 1.00 0.00 N ATOM 325 CA ASN A 24 -8.527 1.054 6.066 1.00 0.00 C ATOM 326 C ASN A 24 -8.708 0.590 4.607 1.00 0.00 C ATOM 327 O ASN A 24 -9.166 1.350 3.775 1.00 0.00 O ATOM 328 CB ASN A 24 -7.249 1.922 6.211 1.00 0.00 C ATOM 329 CG ASN A 24 -5.986 1.217 5.694 1.00 0.00 C ATOM 330 OD1 ASN A 24 -5.615 0.080 6.214 1.00 0.00 O flip ATOM 331 ND2 ASN A 24 -5.319 1.702 4.805 1.00 0.00 N flip ATOM 0 H ASN A 24 -7.527 -0.142 7.504 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.421 1.631 6.301 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.386 2.856 5.666 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.110 2.183 7.260 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.595 2.591 4.387 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.482 1.221 4.475 1.00 0.00 H new ATOM 338 N GLY A 25 -8.344 -0.643 4.337 1.00 0.00 N ATOM 339 CA GLY A 25 -8.465 -1.221 2.974 1.00 0.00 C ATOM 340 C GLY A 25 -7.257 -0.878 2.096 1.00 0.00 C ATOM 341 O GLY A 25 -7.036 -1.478 1.062 1.00 0.00 O ATOM 0 H GLY A 25 -7.958 -1.284 5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.564 -2.304 3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.374 -0.849 2.502 1.00 0.00 H new ATOM 345 N PHE A 26 -6.505 0.094 2.539 1.00 0.00 N ATOM 346 CA PHE A 26 -5.295 0.544 1.809 1.00 0.00 C ATOM 347 C PHE A 26 -4.076 0.006 2.561 1.00 0.00 C ATOM 348 O PHE A 26 -4.199 -0.493 3.666 1.00 0.00 O ATOM 349 CB PHE A 26 -5.278 2.084 1.782 1.00 0.00 C ATOM 350 CG PHE A 26 -6.697 2.686 1.766 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.591 2.334 0.771 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.100 3.583 2.739 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.864 2.868 0.747 1.00 0.00 C ATOM 354 CE2 PHE A 26 -8.371 4.118 2.717 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.254 3.762 1.720 1.00 0.00 C ATOM 0 H PHE A 26 -6.689 0.606 3.402 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.286 0.178 0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.739 2.454 2.654 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.732 2.423 0.902 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.290 1.634 0.005 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -6.413 3.867 3.523 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.554 2.585 -0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.675 4.817 3.482 1.00 0.00 H new ATOM 0 HZ PHE A 26 -10.249 4.183 1.702 1.00 0.00 H new ATOM 365 N CYS A 27 -2.928 0.115 1.943 1.00 0.00 N ATOM 366 CA CYS A 27 -1.685 -0.375 2.598 1.00 0.00 C ATOM 367 C CYS A 27 -1.461 0.431 3.889 1.00 0.00 C ATOM 368 O CYS A 27 -2.072 1.462 4.099 1.00 0.00 O ATOM 369 CB CYS A 27 -0.517 -0.177 1.646 1.00 0.00 C ATOM 370 SG CYS A 27 -0.515 -1.104 0.092 1.00 0.00 S ATOM 0 H CYS A 27 -2.801 0.521 1.016 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.770 -1.434 2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.463 0.884 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.397 -0.427 2.184 1.00 0.00 H new ATOM 375 N GLY A 28 -0.582 -0.070 4.713 1.00 0.00 N ATOM 376 CA GLY A 28 -0.275 0.611 6.008 1.00 0.00 C ATOM 377 C GLY A 28 -1.475 0.579 6.986 1.00 0.00 C ATOM 378 O GLY A 28 -2.465 -0.080 6.692 1.00 0.00 O ATOM 379 OXT GLY A 28 -1.327 1.235 8.004 1.00 0.00 O ATOM 0 H GLY A 28 -0.058 -0.929 4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.584 0.130 6.475 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.006 1.646 5.814 1.00 0.00 H new