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 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.332 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 -6:sc= -0.504! USER MOD Single : A 24 SER OG : rot 180:sc= 0.225 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 4 6.818 6.645 -1.007 1.00 72.33 N ATOM 29 CA GLN A 4 8.000 7.452 -1.285 1.00 72.14 C ATOM 30 C GLN A 4 8.633 7.954 0.008 1.00 31.21 C ATOM 31 O GLN A 4 7.941 8.196 0.997 1.00 13.23 O ATOM 32 CB GLN A 4 7.635 8.637 -2.182 1.00 30.43 C ATOM 33 CG GLN A 4 8.843 9.386 -2.721 1.00 74.23 C ATOM 34 CD GLN A 4 8.468 10.697 -3.384 1.00 72.42 C ATOM 35 OE1 GLN A 4 8.139 10.734 -4.570 1.00 75.02 O ATOM 36 NE2 GLN A 4 8.516 11.782 -2.620 1.00 73.42 N ATOM 0 HA GLN A 4 8.725 6.823 -1.802 1.00 72.14 H new ATOM 0 HB2 GLN A 4 7.037 8.278 -3.020 1.00 30.43 H new ATOM 0 HB3 GLN A 4 7.010 9.330 -1.618 1.00 30.43 H new ATOM 0 HG2 GLN A 4 9.538 9.582 -1.905 1.00 74.23 H new ATOM 0 HG3 GLN A 4 9.365 8.756 -3.441 1.00 74.23 H new ATOM 0 HE21 GLN A 4 8.794 11.705 -1.642 1.00 73.42 H new ATOM 0 HE22 GLN A 4 8.275 12.692 -3.011 1.00 73.42 H new ATOM 45 N CYS A 5 9.953 8.107 -0.006 1.00 13.43 N ATOM 46 CA CYS A 5 10.680 8.580 1.166 1.00 65.41 C ATOM 47 C CYS A 5 10.343 10.037 1.465 1.00 14.32 C ATOM 48 O CYS A 5 9.924 10.783 0.579 1.00 2.03 O ATOM 49 CB CYS A 5 12.188 8.428 0.951 1.00 33.45 C ATOM 50 SG CYS A 5 12.705 6.747 0.476 1.00 44.01 S ATOM 0 H CYS A 5 10.541 7.910 -0.816 1.00 13.43 H new ATOM 0 HA CYS A 5 10.377 7.973 2.020 1.00 65.41 H new ATOM 0 HB2 CYS A 5 12.506 9.127 0.177 1.00 33.45 H new ATOM 0 HB3 CYS A 5 12.705 8.710 1.868 1.00 33.45 H new ATOM 55 N TYR A 6 10.527 10.436 2.719 1.00 43.03 N ATOM 56 CA TYR A 6 10.240 11.803 3.136 1.00 43.30 C ATOM 57 C TYR A 6 11.530 12.575 3.397 1.00 41.43 C ATOM 58 O TYR A 6 12.301 12.233 4.293 1.00 24.21 O ATOM 59 CB TYR A 6 9.370 11.803 4.394 1.00 71.13 C ATOM 60 CG TYR A 6 8.970 13.187 4.853 1.00 35.45 C ATOM 61 CD1 TYR A 6 8.305 14.058 4.000 1.00 55.23 C ATOM 62 CD2 TYR A 6 9.257 13.623 6.141 1.00 71.22 C ATOM 63 CE1 TYR A 6 7.937 15.324 4.415 1.00 63.40 C ATOM 64 CE2 TYR A 6 8.892 14.886 6.565 1.00 23.22 C ATOM 65 CZ TYR A 6 8.233 15.733 5.699 1.00 71.54 C ATOM 66 OH TYR A 6 7.869 16.992 6.117 1.00 3.01 O ATOM 0 H TYR A 6 10.874 9.832 3.464 1.00 43.03 H new ATOM 0 HA TYR A 6 9.699 12.296 2.328 1.00 43.30 H new ATOM 0 HB2 TYR A 6 8.470 11.218 4.203 1.00 71.13 H new ATOM 0 HB3 TYR A 6 9.910 11.304 5.199 1.00 71.13 H new ATOM 0 HD1 TYR A 6 8.071 13.741 2.995 1.00 55.23 H new ATOM 0 HD2 TYR A 6 9.774 12.963 6.822 1.00 71.22 H new ATOM 0 HE1 TYR A 6 7.421 15.989 3.738 1.00 63.40 H new ATOM 0 HE2 TYR A 6 9.122 15.209 7.570 1.00 23.22 H new ATOM 0 HH TYR A 6 8.150 17.122 7.047 1.00 3.01 H new ATOM 166 N LEU A 14 13.795 1.368 7.497 1.00 53.03 N ATOM 167 CA LEU A 14 13.757 1.014 6.082 1.00 53.21 C ATOM 168 C LEU A 14 14.840 1.756 5.306 1.00 62.12 C ATOM 169 O LEU A 14 15.552 2.594 5.860 1.00 41.24 O ATOM 170 CB LEU A 14 12.382 1.334 5.493 1.00 73.02 C ATOM 171 CG LEU A 14 11.262 0.349 5.830 1.00 54.14 C ATOM 172 CD1 LEU A 14 9.950 0.798 5.204 1.00 0.35 C ATOM 173 CD2 LEU A 14 11.625 -1.052 5.362 1.00 62.55 C ATOM 0 HA LEU A 14 13.943 -0.057 5.995 1.00 53.21 H new ATOM 0 HB2 LEU A 14 12.083 2.324 5.837 1.00 73.02 H new ATOM 0 HB3 LEU A 14 12.477 1.388 4.408 1.00 73.02 H new ATOM 0 HG LEU A 14 11.137 0.328 6.913 1.00 54.14 H new ATOM 0 HD11 LEU A 14 9.165 0.085 5.454 1.00 0.35 H new ATOM 0 HD12 LEU A 14 9.682 1.783 5.587 1.00 0.35 H new ATOM 0 HD13 LEU A 14 10.062 0.849 4.121 1.00 0.35 H new ATOM 0 HD21 LEU A 14 10.816 -1.739 5.610 1.00 62.55 H new ATOM 0 HD22 LEU A 14 11.778 -1.047 4.283 1.00 62.55 H new ATOM 0 HD23 LEU A 14 12.541 -1.375 5.857 1.00 62.55 H new ATOM 185 N CYS A 15 14.958 1.444 4.020 1.00 64.54 N ATOM 186 CA CYS A 15 15.953 2.081 3.166 1.00 63.13 C ATOM 187 C CYS A 15 15.292 2.743 1.960 1.00 33.14 C ATOM 188 O CYS A 15 14.249 2.292 1.485 1.00 64.34 O ATOM 189 CB CYS A 15 16.985 1.054 2.695 1.00 70.12 C ATOM 190 SG CYS A 15 18.149 0.521 3.991 1.00 34.11 S ATOM 0 H CYS A 15 14.376 0.753 3.546 1.00 64.54 H new ATOM 0 HA CYS A 15 16.457 2.851 3.751 1.00 63.13 H new ATOM 0 HB2 CYS A 15 16.461 0.179 2.310 1.00 70.12 H new ATOM 0 HB3 CYS A 15 17.551 1.478 1.865 1.00 70.12 H new ATOM 195 N CYS A 16 15.905 3.815 1.471 1.00 13.50 N ATOM 196 CA CYS A 16 15.377 4.541 0.322 1.00 71.22 C ATOM 197 C CYS A 16 15.914 3.959 -0.982 1.00 62.24 C ATOM 198 O CYS A 16 17.123 3.798 -1.151 1.00 71.10 O ATOM 199 CB CYS A 16 15.739 6.024 0.418 1.00 12.24 C ATOM 200 SG CYS A 16 14.545 7.135 -0.394 1.00 4.21 S ATOM 0 H CYS A 16 16.769 4.201 1.853 1.00 13.50 H new ATOM 0 HA CYS A 16 14.292 4.438 0.327 1.00 71.22 H new ATOM 0 HB2 CYS A 16 15.819 6.300 1.469 1.00 12.24 H new ATOM 0 HB3 CYS A 16 16.722 6.177 -0.027 1.00 12.24 H new ATOM 205 N SER A 17 15.007 3.645 -1.902 1.00 42.21 N ATOM 206 CA SER A 17 15.389 3.078 -3.190 1.00 30.20 C ATOM 207 C SER A 17 15.816 4.174 -4.162 1.00 13.05 C ATOM 208 O SER A 17 15.626 5.362 -3.899 1.00 20.24 O ATOM 209 CB SER A 17 14.227 2.279 -3.783 1.00 63.55 C ATOM 210 OG SER A 17 13.291 3.133 -4.416 1.00 53.31 O ATOM 0 H SER A 17 14.003 3.774 -1.779 1.00 42.21 H new ATOM 0 HA SER A 17 16.236 2.411 -3.029 1.00 30.20 H new ATOM 0 HB2 SER A 17 14.609 1.556 -4.503 1.00 63.55 H new ATOM 0 HB3 SER A 17 13.732 1.712 -2.995 1.00 63.55 H new ATOM 0 HG SER A 17 12.559 2.598 -4.788 1.00 53.31 H new ATOM 216 N LYS A 18 16.394 3.767 -5.286 1.00 73.44 N ATOM 217 CA LYS A 18 16.847 4.712 -6.300 1.00 24.41 C ATOM 218 C LYS A 18 15.663 5.383 -6.987 1.00 13.11 C ATOM 219 O LYS A 18 15.832 6.339 -7.744 1.00 0.31 O ATOM 220 CB LYS A 18 17.716 3.999 -7.339 1.00 21.12 C ATOM 221 CG LYS A 18 18.755 3.073 -6.731 1.00 21.24 C ATOM 222 CD LYS A 18 18.378 1.613 -6.918 1.00 24.33 C ATOM 223 CE LYS A 18 19.253 0.941 -7.965 1.00 42.12 C ATOM 224 NZ LYS A 18 19.379 -0.523 -7.727 1.00 31.44 N ATOM 0 H LYS A 18 16.560 2.788 -5.519 1.00 73.44 H new ATOM 0 HA LYS A 18 17.440 5.481 -5.805 1.00 24.41 H new ATOM 0 HB2 LYS A 18 17.073 3.423 -8.004 1.00 21.12 H new ATOM 0 HB3 LYS A 18 18.221 4.746 -7.952 1.00 21.12 H new ATOM 0 HG2 LYS A 18 19.725 3.261 -7.191 1.00 21.24 H new ATOM 0 HG3 LYS A 18 18.859 3.290 -5.668 1.00 21.24 H new ATOM 0 HD2 LYS A 18 18.475 1.087 -5.969 1.00 24.33 H new ATOM 0 HD3 LYS A 18 17.332 1.542 -7.216 1.00 24.33 H new ATOM 0 HE2 LYS A 18 18.831 1.113 -8.955 1.00 42.12 H new ATOM 0 HE3 LYS A 18 20.243 1.397 -7.957 1.00 42.12 H new ATOM 0 HZ1 LYS A 18 19.983 -0.943 -8.462 1.00 31.44 H new ATOM 0 HZ2 LYS A 18 19.805 -0.687 -6.793 1.00 31.44 H new ATOM 0 HZ3 LYS A 18 18.437 -0.962 -7.760 1.00 31.44 H new ATOM 238 N TYR A 19 14.464 4.878 -6.717 1.00 62.22 N ATOM 239 CA TYR A 19 13.251 5.428 -7.310 1.00 44.43 C ATOM 240 C TYR A 19 12.533 6.348 -6.327 1.00 71.51 C ATOM 241 O TYR A 19 11.447 6.852 -6.611 1.00 21.42 O ATOM 242 CB TYR A 19 12.316 4.301 -7.749 1.00 35.33 C ATOM 243 CG TYR A 19 12.559 3.827 -9.164 1.00 5.03 C ATOM 244 CD1 TYR A 19 12.194 4.610 -10.252 1.00 3.21 C ATOM 245 CD2 TYR A 19 13.154 2.596 -9.413 1.00 10.33 C ATOM 246 CE1 TYR A 19 12.415 4.181 -11.547 1.00 15.35 C ATOM 247 CE2 TYR A 19 13.379 2.160 -10.704 1.00 4.02 C ATOM 248 CZ TYR A 19 13.008 2.956 -11.767 1.00 72.13 C ATOM 249 OH TYR A 19 13.229 2.524 -13.055 1.00 43.20 O ATOM 0 H TYR A 19 14.306 4.088 -6.091 1.00 62.22 H new ATOM 0 HA TYR A 19 13.537 6.013 -8.184 1.00 44.43 H new ATOM 0 HB2 TYR A 19 12.432 3.458 -7.068 1.00 35.33 H new ATOM 0 HB3 TYR A 19 11.284 4.642 -7.661 1.00 35.33 H new ATOM 0 HD1 TYR A 19 11.730 5.570 -10.083 1.00 3.21 H new ATOM 0 HD2 TYR A 19 13.445 1.970 -8.583 1.00 10.33 H new ATOM 0 HE1 TYR A 19 12.125 4.802 -12.382 1.00 15.35 H new ATOM 0 HE2 TYR A 19 13.843 1.201 -10.880 1.00 4.02 H new ATOM 0 HH TYR A 19 13.655 1.642 -13.036 1.00 43.20 H new ATOM 259 N GLY A 20 13.149 6.561 -5.168 1.00 50.33 N ATOM 260 CA GLY A 20 12.555 7.420 -4.160 1.00 23.52 C ATOM 261 C GLY A 20 11.545 6.688 -3.298 1.00 2.41 C ATOM 262 O GLY A 20 10.846 7.303 -2.492 1.00 22.12 O ATOM 0 H GLY A 20 14.048 6.154 -4.909 1.00 50.33 H new ATOM 0 HA2 GLY A 20 13.342 7.828 -3.526 1.00 23.52 H new ATOM 0 HA3 GLY A 20 12.068 8.265 -4.648 1.00 23.52 H new ATOM 266 N TYR A 21 11.466 5.373 -3.468 1.00 44.44 N ATOM 267 CA TYR A 21 10.531 4.558 -2.702 1.00 42.24 C ATOM 268 C TYR A 21 11.258 3.768 -1.618 1.00 42.25 C ATOM 269 O TYR A 21 12.328 3.206 -1.855 1.00 2.52 O ATOM 270 CB TYR A 21 9.779 3.601 -3.629 1.00 0.22 C ATOM 271 CG TYR A 21 9.057 4.297 -4.761 1.00 32.44 C ATOM 272 CD1 TYR A 21 8.108 5.279 -4.506 1.00 41.11 C ATOM 273 CD2 TYR A 21 9.324 3.971 -6.085 1.00 2.51 C ATOM 274 CE1 TYR A 21 7.445 5.916 -5.537 1.00 44.31 C ATOM 275 CE2 TYR A 21 8.667 4.605 -7.122 1.00 64.44 C ATOM 276 CZ TYR A 21 7.729 5.576 -6.843 1.00 74.24 C ATOM 277 OH TYR A 21 7.072 6.209 -7.873 1.00 53.33 O ATOM 0 H TYR A 21 12.038 4.849 -4.130 1.00 44.44 H new ATOM 0 HA TYR A 21 9.816 5.225 -2.221 1.00 42.24 H new ATOM 0 HB2 TYR A 21 10.485 2.883 -4.046 1.00 0.22 H new ATOM 0 HB3 TYR A 21 9.056 3.033 -3.043 1.00 0.22 H new ATOM 0 HD1 TYR A 21 7.885 5.549 -3.484 1.00 41.11 H new ATOM 0 HD2 TYR A 21 10.057 3.210 -6.307 1.00 2.51 H new ATOM 0 HE1 TYR A 21 6.708 6.676 -5.322 1.00 44.31 H new ATOM 0 HE2 TYR A 21 8.887 4.341 -8.146 1.00 64.44 H new ATOM 0 HH TYR A 21 7.389 5.854 -8.730 1.00 53.33 H new ATOM 287 N CYS A 22 10.669 3.729 -0.428 1.00 52.12 N ATOM 288 CA CYS A 22 11.258 3.009 0.694 1.00 33.31 C ATOM 289 C CYS A 22 11.056 1.504 0.540 1.00 24.13 C ATOM 290 O CYS A 22 10.181 1.056 -0.199 1.00 40.32 O ATOM 291 CB CYS A 22 10.643 3.485 2.012 1.00 71.42 C ATOM 292 SG CYS A 22 10.912 5.252 2.362 1.00 32.12 S ATOM 0 H CYS A 22 9.783 4.188 -0.216 1.00 52.12 H new ATOM 0 HA CYS A 22 12.328 3.215 0.705 1.00 33.31 H new ATOM 0 HB2 CYS A 22 9.571 3.289 1.992 1.00 71.42 H new ATOM 0 HB3 CYS A 22 11.060 2.896 2.829 1.00 71.42 H new ATOM 0 HG CYS A 22 11.706 5.756 1.465 1.00 32.12 H new ATOM 297 N GLY A 23 11.874 0.728 1.245 1.00 21.34 N ATOM 298 CA GLY A 23 11.770 -0.718 1.174 1.00 51.02 C ATOM 299 C GLY A 23 12.944 -1.417 1.830 1.00 31.11 C ATOM 300 O GLY A 23 13.619 -0.842 2.684 1.00 31.41 O ATOM 0 H GLY A 23 12.607 1.075 1.864 1.00 21.34 H new ATOM 0 HA2 GLY A 23 10.846 -1.037 1.656 1.00 51.02 H new ATOM 0 HA3 GLY A 23 11.707 -1.024 0.130 1.00 51.02 H new ATOM 304 N SER A 24 13.187 -2.662 1.432 1.00 5.40 N ATOM 305 CA SER A 24 14.285 -3.442 1.991 1.00 33.25 C ATOM 306 C SER A 24 15.088 -4.121 0.886 1.00 51.52 C ATOM 307 O SER A 24 14.887 -3.851 -0.298 1.00 34.44 O ATOM 308 CB SER A 24 13.747 -4.493 2.965 1.00 72.04 C ATOM 309 OG SER A 24 14.795 -5.069 3.724 1.00 3.23 O ATOM 0 H SER A 24 12.639 -3.152 0.725 1.00 5.40 H new ATOM 0 HA SER A 24 14.945 -2.761 2.529 1.00 33.25 H new ATOM 0 HB2 SER A 24 13.019 -4.034 3.634 1.00 72.04 H new ATOM 0 HB3 SER A 24 13.224 -5.273 2.411 1.00 72.04 H new ATOM 0 HG SER A 24 14.425 -5.736 4.340 1.00 3.23 H new ATOM 315 N GLY A 25 16.000 -5.003 1.282 1.00 63.12 N ATOM 316 CA GLY A 25 16.821 -5.707 0.314 1.00 51.34 C ATOM 317 C GLY A 25 18.107 -4.969 -0.001 1.00 25.52 C ATOM 318 O GLY A 25 18.284 -3.846 0.468 1.00 21.34 O ATOM 0 H GLY A 25 16.185 -5.243 2.256 1.00 63.12 H new ATOM 0 HA2 GLY A 25 17.060 -6.699 0.698 1.00 51.34 H new ATOM 0 HA3 GLY A 25 16.253 -5.849 -0.605 1.00 51.34 H new ATOM 322 N PRO A 26 18.997 -5.620 -0.798 1.00 1.03 N ATOM 323 CA PRO A 26 20.263 -5.007 -1.161 1.00 64.34 C ATOM 324 C PRO A 26 20.062 -3.918 -2.216 1.00 43.45 C ATOM 325 O PRO A 26 20.879 -3.013 -2.383 1.00 42.45 O ATOM 326 CB PRO A 26 21.130 -6.156 -1.652 1.00 33.04 C ATOM 327 CG PRO A 26 20.172 -7.289 -1.982 1.00 52.13 C ATOM 328 CD PRO A 26 18.822 -6.951 -1.372 1.00 14.14 C ATOM 0 HA PRO A 26 20.738 -4.496 -0.324 1.00 64.34 H new ATOM 0 HB2 PRO A 26 21.706 -5.863 -2.530 1.00 33.04 H new ATOM 0 HB3 PRO A 26 21.846 -6.460 -0.888 1.00 33.04 H new ATOM 0 HG2 PRO A 26 20.083 -7.411 -3.061 1.00 52.13 H new ATOM 0 HG3 PRO A 26 20.545 -8.233 -1.584 1.00 52.13 H new ATOM 0 HD2 PRO A 26 18.034 -6.957 -2.126 1.00 14.14 H new ATOM 0 HD3 PRO A 26 18.539 -7.677 -0.610 1.00 14.14 H new ATOM 336 N ALA A 27 18.947 -4.026 -2.930 1.00 75.13 N ATOM 337 CA ALA A 27 18.610 -3.064 -3.973 1.00 21.52 C ATOM 338 C ALA A 27 18.031 -1.787 -3.375 1.00 5.41 C ATOM 339 O ALA A 27 17.766 -0.820 -4.090 1.00 11.01 O ATOM 340 CB ALA A 27 17.629 -3.679 -4.961 1.00 2.54 C ATOM 0 H ALA A 27 18.261 -4.770 -2.806 1.00 75.13 H new ATOM 0 HA ALA A 27 19.526 -2.803 -4.502 1.00 21.52 H new ATOM 0 HB1 ALA A 27 17.386 -2.950 -5.734 1.00 2.54 H new ATOM 0 HB2 ALA A 27 18.079 -4.559 -5.421 1.00 2.54 H new ATOM 0 HB3 ALA A 27 16.718 -3.969 -4.437 1.00 2.54 H new ATOM 346 N TYR A 28 17.838 -1.789 -2.061 1.00 12.12 N ATOM 347 CA TYR A 28 17.287 -0.630 -1.367 1.00 64.43 C ATOM 348 C TYR A 28 18.289 -0.071 -0.361 1.00 35.41 C ATOM 349 O TYR A 28 18.425 1.143 -0.212 1.00 41.31 O ATOM 350 CB TYR A 28 15.987 -1.007 -0.655 1.00 1.52 C ATOM 351 CG TYR A 28 14.808 -1.161 -1.588 1.00 52.44 C ATOM 352 CD1 TYR A 28 14.821 -2.107 -2.606 1.00 13.33 C ATOM 353 CD2 TYR A 28 13.680 -0.360 -1.452 1.00 71.52 C ATOM 354 CE1 TYR A 28 13.746 -2.250 -3.461 1.00 73.34 C ATOM 355 CE2 TYR A 28 12.600 -0.498 -2.302 1.00 73.14 C ATOM 356 CZ TYR A 28 12.638 -1.444 -3.306 1.00 14.15 C ATOM 357 OH TYR A 28 11.564 -1.585 -4.155 1.00 1.21 O ATOM 0 H TYR A 28 18.055 -2.580 -1.454 1.00 12.12 H new ATOM 0 HA TYR A 28 17.076 0.141 -2.109 1.00 64.43 H new ATOM 0 HB2 TYR A 28 16.137 -1.942 -0.115 1.00 1.52 H new ATOM 0 HB3 TYR A 28 15.755 -0.243 0.087 1.00 1.52 H new ATOM 0 HD1 TYR A 28 15.686 -2.741 -2.731 1.00 13.33 H new ATOM 0 HD2 TYR A 28 13.648 0.383 -0.669 1.00 71.52 H new ATOM 0 HE1 TYR A 28 13.773 -2.990 -4.247 1.00 73.34 H new ATOM 0 HE2 TYR A 28 11.730 0.131 -2.181 1.00 73.14 H new ATOM 0 HH TYR A 28 10.866 -0.942 -3.909 1.00 1.21 H new ATOM 367 N CYS A 29 18.988 -0.967 0.328 1.00 72.11 N ATOM 368 CA CYS A 29 19.977 -0.566 1.321 1.00 63.44 C ATOM 369 C CYS A 29 21.374 -0.519 0.708 1.00 41.11 C ATOM 370 O CYS A 29 22.253 0.191 1.194 1.00 0.42 O ATOM 371 CB CYS A 29 19.961 -1.533 2.506 1.00 3.04 C ATOM 372 SG CYS A 29 18.480 -1.396 3.558 1.00 53.34 S ATOM 0 H CYS A 29 18.888 -1.976 0.217 1.00 72.11 H new ATOM 0 HA CYS A 29 19.719 0.433 1.672 1.00 63.44 H new ATOM 0 HB2 CYS A 29 20.033 -2.553 2.129 1.00 3.04 H new ATOM 0 HB3 CYS A 29 20.846 -1.356 3.118 1.00 3.04 H new ATOM 377 N GLY A 30 21.571 -1.281 -0.364 1.00 14.01 N ATOM 378 CA GLY A 30 22.862 -1.311 -1.026 1.00 33.42 C ATOM 379 C GLY A 30 23.069 -0.125 -1.946 1.00 64.24 C ATOM 380 O GLY A 30 22.248 0.791 -1.984 1.00 61.11 O ATOM 0 H GLY A 30 20.859 -1.878 -0.786 1.00 14.01 H new ATOM 0 HA2 GLY A 30 23.652 -1.326 -0.275 1.00 33.42 H new ATOM 0 HA3 GLY A 30 22.951 -2.233 -1.601 1.00 33.42 H new