USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 122 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 4 GLN : amide:sc= -0.0414 K(o=-0.041,f=-1.2!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.356 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot -7:sc= 1.07 USER MOD Single : A 24 SER OG : rot -111:sc= 0.152 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 4 6.869 6.617 0.546 1.00 33.25 N ATOM 29 CA GLN A 4 7.862 7.516 -0.029 1.00 24.43 C ATOM 30 C GLN A 4 8.777 8.080 1.053 1.00 20.14 C ATOM 31 O GLN A 4 8.327 8.410 2.151 1.00 3.41 O ATOM 32 CB GLN A 4 7.175 8.658 -0.778 1.00 74.24 C ATOM 33 CG GLN A 4 6.834 8.320 -2.221 1.00 14.41 C ATOM 34 CD GLN A 4 5.888 9.326 -2.847 1.00 74.25 C ATOM 35 OE1 GLN A 4 5.060 9.927 -2.162 1.00 52.25 O ATOM 36 NE2 GLN A 4 6.006 9.514 -4.157 1.00 35.13 N ATOM 0 HA GLN A 4 8.469 6.944 -0.731 1.00 24.43 H new ATOM 0 HB2 GLN A 4 6.260 8.929 -0.251 1.00 74.24 H new ATOM 0 HB3 GLN A 4 7.823 9.534 -0.762 1.00 74.24 H new ATOM 0 HG2 GLN A 4 7.752 8.277 -2.807 1.00 14.41 H new ATOM 0 HG3 GLN A 4 6.383 7.329 -2.261 1.00 14.41 H new ATOM 0 HE21 GLN A 4 6.706 8.994 -4.686 1.00 35.13 H new ATOM 0 HE22 GLN A 4 5.396 10.178 -4.634 1.00 35.13 H new ATOM 45 N CYS A 5 10.063 8.187 0.737 1.00 2.41 N ATOM 46 CA CYS A 5 11.042 8.711 1.682 1.00 63.11 C ATOM 47 C CYS A 5 10.804 10.195 1.946 1.00 31.23 C ATOM 48 O CYS A 5 9.994 10.833 1.274 1.00 14.53 O ATOM 49 CB CYS A 5 12.461 8.498 1.149 1.00 14.01 C ATOM 50 SG CYS A 5 12.780 6.812 0.538 1.00 21.23 S ATOM 0 H CYS A 5 10.452 7.918 -0.167 1.00 2.41 H new ATOM 0 HA CYS A 5 10.928 8.170 2.621 1.00 63.11 H new ATOM 0 HB2 CYS A 5 12.644 9.206 0.341 1.00 14.01 H new ATOM 0 HB3 CYS A 5 13.174 8.727 1.942 1.00 14.01 H new ATOM 55 N TYR A 6 11.515 10.736 2.929 1.00 40.53 N ATOM 56 CA TYR A 6 11.380 12.144 3.284 1.00 52.22 C ATOM 57 C TYR A 6 12.748 12.808 3.411 1.00 74.12 C ATOM 58 O TYR A 6 13.448 12.626 4.407 1.00 42.04 O ATOM 59 CB TYR A 6 10.607 12.289 4.596 1.00 74.14 C ATOM 60 CG TYR A 6 10.229 13.716 4.922 1.00 51.24 C ATOM 61 CD1 TYR A 6 9.201 14.356 4.240 1.00 12.22 C ATOM 62 CD2 TYR A 6 10.900 14.425 5.910 1.00 44.22 C ATOM 63 CE1 TYR A 6 8.853 15.660 4.534 1.00 55.40 C ATOM 64 CE2 TYR A 6 10.558 15.729 6.211 1.00 10.03 C ATOM 65 CZ TYR A 6 9.534 16.342 5.521 1.00 53.34 C ATOM 66 OH TYR A 6 9.191 17.642 5.817 1.00 75.40 O ATOM 0 H TYR A 6 12.190 10.221 3.494 1.00 40.53 H new ATOM 0 HA TYR A 6 10.827 12.642 2.487 1.00 52.22 H new ATOM 0 HB2 TYR A 6 9.701 11.685 4.543 1.00 74.14 H new ATOM 0 HB3 TYR A 6 11.211 11.887 5.410 1.00 74.14 H new ATOM 0 HD1 TYR A 6 8.665 13.825 3.467 1.00 12.22 H new ATOM 0 HD2 TYR A 6 11.703 13.948 6.452 1.00 44.22 H new ATOM 0 HE1 TYR A 6 8.052 16.143 3.994 1.00 55.40 H new ATOM 0 HE2 TYR A 6 11.090 16.265 6.983 1.00 10.03 H new ATOM 0 HH TYR A 6 9.767 17.977 6.536 1.00 75.40 H new ATOM 166 N LEU A 14 14.140 2.042 7.722 1.00 44.30 N ATOM 167 CA LEU A 14 14.260 1.393 6.421 1.00 32.11 C ATOM 168 C LEU A 14 15.224 2.156 5.518 1.00 33.20 C ATOM 169 O LEU A 14 15.752 3.201 5.898 1.00 12.21 O ATOM 170 CB LEU A 14 12.888 1.292 5.752 1.00 70.40 C ATOM 171 CG LEU A 14 11.987 0.156 6.237 1.00 34.34 C ATOM 172 CD1 LEU A 14 10.565 0.350 5.733 1.00 21.30 C ATOM 173 CD2 LEU A 14 12.535 -1.190 5.787 1.00 64.22 C ATOM 0 HA LEU A 14 14.656 0.390 6.578 1.00 32.11 H new ATOM 0 HB2 LEU A 14 12.362 2.235 5.902 1.00 70.40 H new ATOM 0 HB3 LEU A 14 13.037 1.178 4.678 1.00 70.40 H new ATOM 0 HG LEU A 14 11.970 0.172 7.327 1.00 34.34 H new ATOM 0 HD11 LEU A 14 9.938 -0.468 6.088 1.00 21.30 H new ATOM 0 HD12 LEU A 14 10.173 1.296 6.106 1.00 21.30 H new ATOM 0 HD13 LEU A 14 10.564 0.361 4.643 1.00 21.30 H new ATOM 0 HD21 LEU A 14 11.880 -1.986 6.142 1.00 64.22 H new ATOM 0 HD22 LEU A 14 12.583 -1.218 4.698 1.00 64.22 H new ATOM 0 HD23 LEU A 14 13.534 -1.332 6.198 1.00 64.22 H new ATOM 185 N CYS A 15 15.447 1.627 4.320 1.00 41.25 N ATOM 186 CA CYS A 15 16.346 2.258 3.360 1.00 13.24 C ATOM 187 C CYS A 15 15.563 2.860 2.196 1.00 24.34 C ATOM 188 O CYS A 15 14.506 2.355 1.818 1.00 51.02 O ATOM 189 CB CYS A 15 17.361 1.241 2.835 1.00 11.15 C ATOM 190 SG CYS A 15 18.609 0.735 4.062 1.00 0.42 S ATOM 0 H CYS A 15 15.018 0.763 3.990 1.00 41.25 H new ATOM 0 HA CYS A 15 16.878 3.061 3.871 1.00 13.24 H new ATOM 0 HB2 CYS A 15 16.827 0.356 2.489 1.00 11.15 H new ATOM 0 HB3 CYS A 15 17.869 1.665 1.969 1.00 11.15 H new ATOM 195 N CYS A 16 16.091 3.941 1.633 1.00 52.25 N ATOM 196 CA CYS A 16 15.444 4.613 0.512 1.00 34.20 C ATOM 197 C CYS A 16 15.837 3.964 -0.812 1.00 4.21 C ATOM 198 O CYS A 16 17.021 3.805 -1.109 1.00 43.12 O ATOM 199 CB CYS A 16 15.815 6.097 0.496 1.00 24.21 C ATOM 200 SG CYS A 16 14.634 7.150 -0.406 1.00 33.30 S ATOM 0 H CYS A 16 16.965 4.371 1.934 1.00 52.25 H new ATOM 0 HA CYS A 16 14.365 4.517 0.637 1.00 34.20 H new ATOM 0 HB2 CYS A 16 15.891 6.453 1.524 1.00 24.21 H new ATOM 0 HB3 CYS A 16 16.802 6.209 0.046 1.00 24.21 H new ATOM 205 N SER A 17 14.836 3.592 -1.603 1.00 63.11 N ATOM 206 CA SER A 17 15.077 2.957 -2.894 1.00 2.43 C ATOM 207 C SER A 17 15.381 4.001 -3.964 1.00 55.51 C ATOM 208 O SER A 17 15.213 5.201 -3.744 1.00 11.14 O ATOM 209 CB SER A 17 13.865 2.122 -3.309 1.00 71.22 C ATOM 210 OG SER A 17 12.854 2.937 -3.876 1.00 35.04 O ATOM 0 H SER A 17 13.850 3.719 -1.373 1.00 63.11 H new ATOM 0 HA SER A 17 15.943 2.302 -2.794 1.00 2.43 H new ATOM 0 HB2 SER A 17 14.172 1.363 -4.029 1.00 71.22 H new ATOM 0 HB3 SER A 17 13.468 1.595 -2.441 1.00 71.22 H new ATOM 0 HG SER A 17 12.091 2.379 -4.134 1.00 35.04 H new ATOM 216 N LYS A 18 15.828 3.536 -5.125 1.00 44.13 N ATOM 217 CA LYS A 18 16.155 4.427 -6.232 1.00 72.04 C ATOM 218 C LYS A 18 14.894 5.059 -6.812 1.00 55.31 C ATOM 219 O LYS A 18 14.967 5.974 -7.632 1.00 41.45 O ATOM 220 CB LYS A 18 16.903 3.662 -7.326 1.00 64.21 C ATOM 221 CG LYS A 18 17.330 4.533 -8.495 1.00 1.03 C ATOM 222 CD LYS A 18 18.700 4.134 -9.017 1.00 3.14 C ATOM 223 CE LYS A 18 19.815 4.766 -8.197 1.00 13.13 C ATOM 224 NZ LYS A 18 21.021 3.895 -8.137 1.00 3.55 N ATOM 0 H LYS A 18 15.972 2.546 -5.324 1.00 44.13 H new ATOM 0 HA LYS A 18 16.796 5.221 -5.849 1.00 72.04 H new ATOM 0 HB2 LYS A 18 17.786 3.194 -6.891 1.00 64.21 H new ATOM 0 HB3 LYS A 18 16.266 2.859 -7.696 1.00 64.21 H new ATOM 0 HG2 LYS A 18 16.596 4.452 -9.297 1.00 1.03 H new ATOM 0 HG3 LYS A 18 17.348 5.578 -8.184 1.00 1.03 H new ATOM 0 HD2 LYS A 18 18.798 3.049 -8.991 1.00 3.14 H new ATOM 0 HD3 LYS A 18 18.796 4.438 -10.059 1.00 3.14 H new ATOM 0 HE2 LYS A 18 20.084 5.729 -8.631 1.00 13.13 H new ATOM 0 HE3 LYS A 18 19.457 4.961 -7.186 1.00 13.13 H new ATOM 0 HZ1 LYS A 18 21.758 4.361 -7.570 1.00 3.55 H new ATOM 0 HZ2 LYS A 18 20.771 2.985 -7.700 1.00 3.55 H new ATOM 0 HZ3 LYS A 18 21.378 3.730 -9.100 1.00 3.55 H new ATOM 238 N TYR A 19 13.738 4.567 -6.380 1.00 22.23 N ATOM 239 CA TYR A 19 12.461 5.083 -6.857 1.00 12.33 C ATOM 240 C TYR A 19 11.853 6.051 -5.846 1.00 33.10 C ATOM 241 O TYR A 19 10.747 6.554 -6.039 1.00 11.22 O ATOM 242 CB TYR A 19 11.490 3.932 -7.126 1.00 12.34 C ATOM 243 CG TYR A 19 11.641 3.321 -8.500 1.00 52.55 C ATOM 244 CD1 TYR A 19 12.632 2.383 -8.761 1.00 10.53 C ATOM 245 CD2 TYR A 19 10.791 3.682 -9.539 1.00 60.12 C ATOM 246 CE1 TYR A 19 12.774 1.824 -10.016 1.00 32.54 C ATOM 247 CE2 TYR A 19 10.925 3.126 -10.797 1.00 14.11 C ATOM 248 CZ TYR A 19 11.918 2.198 -11.030 1.00 73.22 C ATOM 249 OH TYR A 19 12.055 1.641 -12.281 1.00 52.22 O ATOM 0 H TYR A 19 13.659 3.811 -5.700 1.00 22.23 H new ATOM 0 HA TYR A 19 12.640 5.622 -7.787 1.00 12.33 H new ATOM 0 HB2 TYR A 19 11.641 3.157 -6.374 1.00 12.34 H new ATOM 0 HB3 TYR A 19 10.469 4.295 -7.009 1.00 12.34 H new ATOM 0 HD1 TYR A 19 13.303 2.086 -7.969 1.00 10.53 H new ATOM 0 HD2 TYR A 19 10.013 4.409 -9.360 1.00 60.12 H new ATOM 0 HE1 TYR A 19 13.551 1.098 -10.202 1.00 32.54 H new ATOM 0 HE2 TYR A 19 10.256 3.417 -11.593 1.00 14.11 H new ATOM 0 HH TYR A 19 11.373 2.011 -12.880 1.00 52.22 H new ATOM 259 N GLY A 20 12.586 6.307 -4.766 1.00 74.24 N ATOM 260 CA GLY A 20 12.104 7.213 -3.741 1.00 10.34 C ATOM 261 C GLY A 20 11.200 6.525 -2.737 1.00 53.51 C ATOM 262 O GLY A 20 10.582 7.180 -1.897 1.00 21.02 O ATOM 0 H GLY A 20 13.505 5.903 -4.583 1.00 74.24 H new ATOM 0 HA2 GLY A 20 12.954 7.651 -3.219 1.00 10.34 H new ATOM 0 HA3 GLY A 20 11.562 8.033 -4.211 1.00 10.34 H new ATOM 266 N TYR A 21 11.120 5.202 -2.825 1.00 12.50 N ATOM 267 CA TYR A 21 10.281 4.426 -1.920 1.00 71.31 C ATOM 268 C TYR A 21 11.130 3.683 -0.893 1.00 12.34 C ATOM 269 O TYR A 21 12.168 3.111 -1.224 1.00 64.15 O ATOM 270 CB TYR A 21 9.429 3.430 -2.709 1.00 52.21 C ATOM 271 CG TYR A 21 8.472 4.087 -3.678 1.00 14.01 C ATOM 272 CD1 TYR A 21 8.925 4.625 -4.876 1.00 63.00 C ATOM 273 CD2 TYR A 21 7.114 4.171 -3.395 1.00 31.41 C ATOM 274 CE1 TYR A 21 8.055 5.227 -5.764 1.00 34.30 C ATOM 275 CE2 TYR A 21 6.236 4.769 -4.277 1.00 51.15 C ATOM 276 CZ TYR A 21 6.711 5.296 -5.460 1.00 71.24 C ATOM 277 OH TYR A 21 5.840 5.894 -6.342 1.00 14.14 O ATOM 0 H TYR A 21 11.626 4.645 -3.514 1.00 12.50 H new ATOM 0 HA TYR A 21 9.625 5.117 -1.391 1.00 71.31 H new ATOM 0 HB2 TYR A 21 10.087 2.758 -3.260 1.00 52.21 H new ATOM 0 HB3 TYR A 21 8.861 2.817 -2.010 1.00 52.21 H new ATOM 0 HD1 TYR A 21 9.976 4.572 -5.117 1.00 63.00 H new ATOM 0 HD2 TYR A 21 6.739 3.761 -2.469 1.00 31.41 H new ATOM 0 HE1 TYR A 21 8.425 5.641 -6.690 1.00 34.30 H new ATOM 0 HE2 TYR A 21 5.183 4.824 -4.042 1.00 51.15 H new ATOM 0 HH TYR A 21 4.931 5.859 -5.978 1.00 14.14 H new ATOM 287 N CYS A 22 10.680 3.697 0.358 1.00 73.34 N ATOM 288 CA CYS A 22 11.396 3.025 1.436 1.00 54.52 C ATOM 289 C CYS A 22 11.175 1.517 1.378 1.00 21.43 C ATOM 290 O CYS A 22 10.169 1.045 0.850 1.00 42.23 O ATOM 291 CB CYS A 22 10.941 3.567 2.793 1.00 51.15 C ATOM 292 SG CYS A 22 10.886 5.386 2.887 1.00 75.55 S ATOM 0 H CYS A 22 9.823 4.166 0.650 1.00 73.34 H new ATOM 0 HA CYS A 22 12.461 3.223 1.311 1.00 54.52 H new ATOM 0 HB2 CYS A 22 9.950 3.172 3.016 1.00 51.15 H new ATOM 0 HB3 CYS A 22 11.614 3.194 3.565 1.00 51.15 H new ATOM 0 HG CYS A 22 11.404 5.892 1.807 1.00 75.55 H new ATOM 297 N GLY A 23 12.124 0.764 1.927 1.00 21.01 N ATOM 298 CA GLY A 23 12.015 -0.683 1.928 1.00 23.11 C ATOM 299 C GLY A 23 13.259 -1.358 2.471 1.00 2.34 C ATOM 300 O GLY A 23 14.030 -0.749 3.213 1.00 1.21 O ATOM 0 H GLY A 23 12.966 1.131 2.371 1.00 21.01 H new ATOM 0 HA2 GLY A 23 11.154 -0.979 2.527 1.00 23.11 H new ATOM 0 HA3 GLY A 23 11.831 -1.031 0.912 1.00 23.11 H new ATOM 304 N SER A 24 13.455 -2.620 2.103 1.00 11.21 N ATOM 305 CA SER A 24 14.611 -3.380 2.563 1.00 2.21 C ATOM 306 C SER A 24 15.303 -4.076 1.395 1.00 4.12 C ATOM 307 O SER A 24 14.973 -3.841 0.234 1.00 74.23 O ATOM 308 CB SER A 24 14.186 -4.413 3.608 1.00 21.30 C ATOM 309 OG SER A 24 15.313 -4.969 4.264 1.00 52.41 O ATOM 0 H SER A 24 12.828 -3.138 1.487 1.00 11.21 H new ATOM 0 HA SER A 24 15.316 -2.683 3.017 1.00 2.21 H new ATOM 0 HB2 SER A 24 13.529 -3.944 4.341 1.00 21.30 H new ATOM 0 HB3 SER A 24 13.613 -5.206 3.128 1.00 21.30 H new ATOM 0 HG SER A 24 15.413 -5.908 4.003 1.00 52.41 H new ATOM 315 N GLY A 25 16.268 -4.935 1.713 1.00 14.42 N ATOM 316 CA GLY A 25 16.992 -5.652 0.681 1.00 62.13 C ATOM 317 C GLY A 25 18.239 -4.918 0.231 1.00 44.44 C ATOM 318 O GLY A 25 18.452 -3.783 0.655 1.00 41.21 O ATOM 0 H GLY A 25 16.560 -5.146 2.667 1.00 14.42 H new ATOM 0 HA2 GLY A 25 17.269 -6.638 1.054 1.00 62.13 H new ATOM 0 HA3 GLY A 25 16.337 -5.808 -0.176 1.00 62.13 H new ATOM 322 N PRO A 26 19.055 -5.583 -0.630 1.00 72.44 N ATOM 323 CA PRO A 26 20.278 -4.975 -1.125 1.00 10.32 C ATOM 324 C PRO A 26 19.973 -3.911 -2.182 1.00 31.23 C ATOM 325 O PRO A 26 20.761 -3.002 -2.439 1.00 1.25 O ATOM 326 CB PRO A 26 21.102 -6.131 -1.667 1.00 31.43 C ATOM 327 CG PRO A 26 20.124 -7.276 -1.880 1.00 42.51 C ATOM 328 CD PRO A 26 18.835 -6.928 -1.154 1.00 73.32 C ATOM 0 HA PRO A 26 20.827 -4.443 -0.348 1.00 10.32 H new ATOM 0 HB2 PRO A 26 21.592 -5.857 -2.601 1.00 31.43 H new ATOM 0 HB3 PRO A 26 21.887 -6.413 -0.966 1.00 31.43 H new ATOM 0 HG2 PRO A 26 19.935 -7.424 -2.943 1.00 42.51 H new ATOM 0 HG3 PRO A 26 20.538 -8.208 -1.497 1.00 42.51 H new ATOM 0 HD2 PRO A 26 17.980 -6.954 -1.830 1.00 73.32 H new ATOM 0 HD3 PRO A 26 18.629 -7.637 -0.352 1.00 73.32 H new ATOM 336 N ALA A 27 18.801 -4.047 -2.793 1.00 71.33 N ATOM 337 CA ALA A 27 18.364 -3.113 -3.823 1.00 53.01 C ATOM 338 C ALA A 27 17.816 -1.831 -3.205 1.00 21.12 C ATOM 339 O ALA A 27 17.468 -0.887 -3.915 1.00 32.43 O ATOM 340 CB ALA A 27 17.314 -3.762 -4.713 1.00 42.14 C ATOM 0 H ALA A 27 18.137 -4.795 -2.593 1.00 71.33 H new ATOM 0 HA ALA A 27 19.229 -2.851 -4.432 1.00 53.01 H new ATOM 0 HB1 ALA A 27 16.997 -3.053 -5.478 1.00 42.14 H new ATOM 0 HB2 ALA A 27 17.738 -4.645 -5.191 1.00 42.14 H new ATOM 0 HB3 ALA A 27 16.455 -4.053 -4.109 1.00 42.14 H new ATOM 346 N TYR A 28 17.742 -1.804 -1.879 1.00 21.32 N ATOM 347 CA TYR A 28 17.234 -0.639 -1.165 1.00 74.01 C ATOM 348 C TYR A 28 18.315 -0.029 -0.278 1.00 54.10 C ATOM 349 O TYR A 28 18.441 1.192 -0.184 1.00 45.31 O ATOM 350 CB TYR A 28 16.020 -1.024 -0.317 1.00 53.45 C ATOM 351 CG TYR A 28 14.757 -1.226 -1.125 1.00 23.04 C ATOM 352 CD1 TYR A 28 14.695 -2.190 -2.123 1.00 62.14 C ATOM 353 CD2 TYR A 28 13.627 -0.453 -0.889 1.00 61.03 C ATOM 354 CE1 TYR A 28 13.544 -2.378 -2.864 1.00 22.31 C ATOM 355 CE2 TYR A 28 12.471 -0.635 -1.624 1.00 25.32 C ATOM 356 CZ TYR A 28 12.435 -1.599 -2.610 1.00 50.21 C ATOM 357 OH TYR A 28 11.286 -1.782 -3.345 1.00 21.51 O ATOM 0 H TYR A 28 18.028 -2.576 -1.277 1.00 21.32 H new ATOM 0 HA TYR A 28 16.933 0.105 -1.903 1.00 74.01 H new ATOM 0 HB2 TYR A 28 16.244 -1.941 0.228 1.00 53.45 H new ATOM 0 HB3 TYR A 28 15.845 -0.246 0.427 1.00 53.45 H new ATOM 0 HD1 TYR A 28 15.561 -2.803 -2.323 1.00 62.14 H new ATOM 0 HD2 TYR A 28 13.652 0.303 -0.118 1.00 61.03 H new ATOM 0 HE1 TYR A 28 13.513 -3.131 -3.638 1.00 22.31 H new ATOM 0 HE2 TYR A 28 11.601 -0.026 -1.428 1.00 25.32 H new ATOM 0 HH TYR A 28 10.599 -1.154 -3.039 1.00 21.51 H new ATOM 367 N CYS A 29 19.093 -0.888 0.371 1.00 33.51 N ATOM 368 CA CYS A 29 20.164 -0.437 1.251 1.00 31.20 C ATOM 369 C CYS A 29 21.496 -0.394 0.508 1.00 1.51 C ATOM 370 O CYS A 29 22.405 0.345 0.885 1.00 50.25 O ATOM 371 CB CYS A 29 20.276 -1.359 2.467 1.00 14.22 C ATOM 372 SG CYS A 29 18.903 -1.194 3.654 1.00 43.32 S ATOM 0 H CYS A 29 19.002 -1.902 0.304 1.00 33.51 H new ATOM 0 HA CYS A 29 19.923 0.571 1.589 1.00 31.20 H new ATOM 0 HB2 CYS A 29 20.323 -2.392 2.123 1.00 14.22 H new ATOM 0 HB3 CYS A 29 21.214 -1.152 2.982 1.00 14.22 H new ATOM 377 N GLY A 30 21.604 -1.191 -0.551 1.00 14.05 N ATOM 378 CA GLY A 30 22.827 -1.228 -1.330 1.00 23.42 C ATOM 379 C GLY A 30 23.864 -2.161 -0.737 1.00 21.54 C ATOM 380 O GLY A 30 25.052 -1.840 -0.705 1.00 60.42 O ATOM 0 H GLY A 30 20.866 -1.812 -0.883 1.00 14.05 H new ATOM 0 HA2 GLY A 30 22.597 -1.545 -2.347 1.00 23.42 H new ATOM 0 HA3 GLY A 30 23.243 -0.223 -1.396 1.00 23.42 H new