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= 0.356 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 -39:sc= 1.06 USER MOD Single : A 24 SER OG : rot 180:sc= 0.2 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 4 6.750 6.991 -0.213 1.00 14.31 N ATOM 29 CA GLN A 4 7.838 7.835 -0.694 1.00 34.44 C ATOM 30 C GLN A 4 8.611 8.443 0.472 1.00 73.20 C ATOM 31 O GLN A 4 8.029 8.807 1.494 1.00 54.40 O ATOM 32 CB GLN A 4 7.291 8.945 -1.593 1.00 65.43 C ATOM 33 CG GLN A 4 6.600 8.428 -2.845 1.00 12.43 C ATOM 34 CD GLN A 4 5.394 9.262 -3.231 1.00 41.12 C ATOM 35 OE1 GLN A 4 5.481 10.485 -3.343 1.00 13.32 O ATOM 36 NE2 GLN A 4 4.260 8.603 -3.438 1.00 61.02 N ATOM 0 HA GLN A 4 8.520 7.212 -1.273 1.00 34.44 H new ATOM 0 HB2 GLN A 4 6.586 9.549 -1.022 1.00 65.43 H new ATOM 0 HB3 GLN A 4 8.110 9.602 -1.885 1.00 65.43 H new ATOM 0 HG2 GLN A 4 7.311 8.420 -3.671 1.00 12.43 H new ATOM 0 HG3 GLN A 4 6.287 7.396 -2.683 1.00 12.43 H new ATOM 0 HE21 GLN A 4 4.233 7.589 -3.334 1.00 61.02 H new ATOM 0 HE22 GLN A 4 3.416 9.111 -3.701 1.00 61.02 H new ATOM 45 N CYS A 5 9.926 8.549 0.312 1.00 14.01 N ATOM 46 CA CYS A 5 10.780 9.112 1.351 1.00 53.13 C ATOM 47 C CYS A 5 10.506 10.602 1.532 1.00 53.34 C ATOM 48 O CYS A 5 10.092 11.286 0.595 1.00 4.51 O ATOM 49 CB CYS A 5 12.253 8.892 1.003 1.00 23.35 C ATOM 50 SG CYS A 5 12.652 7.186 0.503 1.00 42.35 S ATOM 0 H CYS A 5 10.423 8.252 -0.528 1.00 14.01 H new ATOM 0 HA CYS A 5 10.554 8.603 2.288 1.00 53.13 H new ATOM 0 HB2 CYS A 5 12.530 9.570 0.196 1.00 23.35 H new ATOM 0 HB3 CYS A 5 12.863 9.158 1.866 1.00 23.35 H new ATOM 55 N TYR A 6 10.739 11.098 2.742 1.00 40.24 N ATOM 56 CA TYR A 6 10.516 12.506 3.047 1.00 53.54 C ATOM 57 C TYR A 6 11.840 13.243 3.222 1.00 24.42 C ATOM 58 O TYR A 6 12.648 12.894 4.083 1.00 31.54 O ATOM 59 CB TYR A 6 9.669 12.648 4.313 1.00 62.32 C ATOM 60 CG TYR A 6 10.114 11.746 5.442 1.00 0.12 C ATOM 61 CD1 TYR A 6 9.612 10.457 5.567 1.00 23.40 C ATOM 62 CD2 TYR A 6 11.037 12.184 6.384 1.00 22.10 C ATOM 63 CE1 TYR A 6 10.015 9.630 6.598 1.00 64.02 C ATOM 64 CE2 TYR A 6 11.447 11.364 7.417 1.00 21.53 C ATOM 65 CZ TYR A 6 10.933 10.088 7.520 1.00 20.21 C ATOM 66 OH TYR A 6 11.338 9.267 8.548 1.00 62.15 O ATOM 0 H TYR A 6 11.082 10.546 3.528 1.00 40.24 H new ATOM 0 HA TYR A 6 9.981 12.952 2.208 1.00 53.54 H new ATOM 0 HB2 TYR A 6 9.705 13.684 4.650 1.00 62.32 H new ATOM 0 HB3 TYR A 6 8.629 12.428 4.071 1.00 62.32 H new ATOM 0 HD1 TYR A 6 8.894 10.095 4.846 1.00 23.40 H new ATOM 0 HD2 TYR A 6 11.441 13.183 6.307 1.00 22.10 H new ATOM 0 HE1 TYR A 6 9.614 8.631 6.681 1.00 64.02 H new ATOM 0 HE2 TYR A 6 12.166 11.720 8.140 1.00 21.53 H new ATOM 0 HH TYR A 6 11.988 9.740 9.108 1.00 62.15 H new ATOM 166 N LEU A 14 13.815 2.343 7.901 1.00 51.30 N ATOM 167 CA LEU A 14 13.873 1.796 6.550 1.00 20.20 C ATOM 168 C LEU A 14 14.905 2.537 5.706 1.00 24.42 C ATOM 169 O LEU A 14 15.537 3.486 6.171 1.00 53.43 O ATOM 170 CB LEU A 14 12.498 1.880 5.885 1.00 42.43 C ATOM 171 CG LEU A 14 11.504 0.780 6.256 1.00 31.23 C ATOM 172 CD1 LEU A 14 10.105 1.142 5.782 1.00 10.03 C ATOM 173 CD2 LEU A 14 11.940 -0.554 5.667 1.00 11.14 C ATOM 0 HA LEU A 14 14.172 0.750 6.621 1.00 20.20 H new ATOM 0 HB2 LEU A 14 12.054 2.843 6.136 1.00 42.43 H new ATOM 0 HB3 LEU A 14 12.638 1.866 4.804 1.00 42.43 H new ATOM 0 HG LEU A 14 11.484 0.686 7.342 1.00 31.23 H new ATOM 0 HD11 LEU A 14 9.411 0.347 6.055 1.00 10.03 H new ATOM 0 HD12 LEU A 14 9.792 2.074 6.252 1.00 10.03 H new ATOM 0 HD13 LEU A 14 10.108 1.265 4.699 1.00 10.03 H new ATOM 0 HD21 LEU A 14 11.220 -1.325 5.941 1.00 11.14 H new ATOM 0 HD22 LEU A 14 11.989 -0.474 4.581 1.00 11.14 H new ATOM 0 HD23 LEU A 14 12.923 -0.820 6.056 1.00 11.14 H new ATOM 185 N CYS A 15 15.071 2.097 4.463 1.00 10.51 N ATOM 186 CA CYS A 15 16.025 2.719 3.553 1.00 51.14 C ATOM 187 C CYS A 15 15.314 3.300 2.334 1.00 42.13 C ATOM 188 O CYS A 15 14.261 2.812 1.924 1.00 34.11 O ATOM 189 CB CYS A 15 17.075 1.699 3.107 1.00 52.54 C ATOM 190 SG CYS A 15 18.262 1.237 4.408 1.00 22.15 S ATOM 0 H CYS A 15 14.557 1.312 4.063 1.00 10.51 H new ATOM 0 HA CYS A 15 16.520 3.532 4.084 1.00 51.14 H new ATOM 0 HB2 CYS A 15 16.567 0.800 2.758 1.00 52.54 H new ATOM 0 HB3 CYS A 15 17.624 2.106 2.258 1.00 52.54 H new ATOM 195 N CYS A 16 15.898 4.346 1.758 1.00 63.42 N ATOM 196 CA CYS A 16 15.323 4.994 0.586 1.00 14.41 C ATOM 197 C CYS A 16 15.800 4.322 -0.698 1.00 31.33 C ATOM 198 O CYS A 16 17.000 4.160 -0.917 1.00 3.11 O ATOM 199 CB CYS A 16 15.693 6.479 0.565 1.00 23.34 C ATOM 200 SG CYS A 16 14.534 7.522 -0.376 1.00 73.40 S ATOM 0 H CYS A 16 16.770 4.763 2.085 1.00 63.42 H new ATOM 0 HA CYS A 16 14.239 4.897 0.644 1.00 14.41 H new ATOM 0 HB2 CYS A 16 15.743 6.844 1.591 1.00 23.34 H new ATOM 0 HB3 CYS A 16 16.690 6.588 0.139 1.00 23.34 H new ATOM 205 N SER A 17 14.851 3.932 -1.543 1.00 20.20 N ATOM 206 CA SER A 17 15.174 3.273 -2.803 1.00 54.45 C ATOM 207 C SER A 17 15.542 4.298 -3.873 1.00 33.43 C ATOM 208 O SER A 17 15.360 5.501 -3.686 1.00 21.13 O ATOM 209 CB SER A 17 13.991 2.426 -3.278 1.00 2.40 C ATOM 210 OG SER A 17 13.017 3.227 -3.925 1.00 2.13 O ATOM 0 H SER A 17 13.853 4.061 -1.378 1.00 20.20 H new ATOM 0 HA SER A 17 16.033 2.623 -2.635 1.00 54.45 H new ATOM 0 HB2 SER A 17 14.344 1.654 -3.962 1.00 2.40 H new ATOM 0 HB3 SER A 17 13.540 1.916 -2.427 1.00 2.40 H new ATOM 0 HG SER A 17 12.273 2.662 -4.220 1.00 2.13 H new ATOM 216 N LYS A 18 16.061 3.811 -4.995 1.00 55.20 N ATOM 217 CA LYS A 18 16.454 4.682 -6.097 1.00 21.44 C ATOM 218 C LYS A 18 15.231 5.304 -6.762 1.00 73.12 C ATOM 219 O LYS A 18 15.354 6.206 -7.591 1.00 5.34 O ATOM 220 CB LYS A 18 17.266 3.896 -7.129 1.00 54.34 C ATOM 221 CG LYS A 18 18.706 3.654 -6.714 1.00 64.13 C ATOM 222 CD LYS A 18 19.643 3.682 -7.910 1.00 65.21 C ATOM 223 CE LYS A 18 19.652 2.349 -8.643 1.00 54.21 C ATOM 224 NZ LYS A 18 20.782 1.483 -8.207 1.00 40.33 N ATOM 0 H LYS A 18 16.219 2.818 -5.165 1.00 55.20 H new ATOM 0 HA LYS A 18 17.071 5.484 -5.692 1.00 21.44 H new ATOM 0 HB2 LYS A 18 16.781 2.936 -7.305 1.00 54.34 H new ATOM 0 HB3 LYS A 18 17.256 4.437 -8.075 1.00 54.34 H new ATOM 0 HG2 LYS A 18 19.011 4.414 -5.994 1.00 64.13 H new ATOM 0 HG3 LYS A 18 18.784 2.690 -6.212 1.00 64.13 H new ATOM 0 HD2 LYS A 18 19.337 4.473 -8.595 1.00 65.21 H new ATOM 0 HD3 LYS A 18 20.653 3.922 -7.577 1.00 65.21 H new ATOM 0 HE2 LYS A 18 18.709 1.831 -8.467 1.00 54.21 H new ATOM 0 HE3 LYS A 18 19.723 2.525 -9.716 1.00 54.21 H new ATOM 0 HZ1 LYS A 18 20.753 0.584 -8.730 1.00 40.33 H new ATOM 0 HZ2 LYS A 18 21.683 1.966 -8.398 1.00 40.33 H new ATOM 0 HZ3 LYS A 18 20.701 1.293 -7.188 1.00 40.33 H new ATOM 238 N TYR A 19 14.051 4.817 -6.394 1.00 10.23 N ATOM 239 CA TYR A 19 12.805 5.325 -6.956 1.00 3.30 C ATOM 240 C TYR A 19 12.127 6.293 -5.991 1.00 40.34 C ATOM 241 O TYR A 19 11.009 6.746 -6.232 1.00 73.00 O ATOM 242 CB TYR A 19 11.860 4.168 -7.284 1.00 10.32 C ATOM 243 CG TYR A 19 12.103 3.555 -8.644 1.00 54.04 C ATOM 244 CD1 TYR A 19 13.018 2.523 -8.809 1.00 60.33 C ATOM 245 CD2 TYR A 19 11.418 4.008 -9.765 1.00 14.21 C ATOM 246 CE1 TYR A 19 13.244 1.960 -10.051 1.00 34.45 C ATOM 247 CE2 TYR A 19 11.636 3.450 -11.010 1.00 13.14 C ATOM 248 CZ TYR A 19 12.550 2.426 -11.147 1.00 53.44 C ATOM 249 OH TYR A 19 12.771 1.869 -12.386 1.00 32.22 O ATOM 0 H TYR A 19 13.931 4.071 -5.709 1.00 10.23 H new ATOM 0 HA TYR A 19 13.042 5.863 -7.874 1.00 3.30 H new ATOM 0 HB2 TYR A 19 11.967 3.396 -6.522 1.00 10.32 H new ATOM 0 HB3 TYR A 19 10.831 4.525 -7.234 1.00 10.32 H new ATOM 0 HD1 TYR A 19 13.562 2.154 -7.952 1.00 60.33 H new ATOM 0 HD2 TYR A 19 10.703 4.810 -9.661 1.00 14.21 H new ATOM 0 HE1 TYR A 19 13.960 1.159 -10.162 1.00 34.45 H new ATOM 0 HE2 TYR A 19 11.094 3.813 -11.871 1.00 13.14 H new ATOM 0 HH TYR A 19 12.201 2.311 -13.050 1.00 32.22 H new ATOM 259 N GLY A 20 12.814 6.607 -4.897 1.00 62.10 N ATOM 260 CA GLY A 20 12.264 7.520 -3.912 1.00 21.52 C ATOM 261 C GLY A 20 11.291 6.838 -2.970 1.00 50.32 C ATOM 262 O GLY A 20 10.610 7.499 -2.186 1.00 14.02 O ATOM 0 H GLY A 20 13.742 6.245 -4.675 1.00 62.10 H new ATOM 0 HA2 GLY A 20 13.077 7.959 -3.334 1.00 21.52 H new ATOM 0 HA3 GLY A 20 11.757 8.339 -4.423 1.00 21.52 H new ATOM 266 N TYR A 21 11.224 5.514 -3.048 1.00 72.01 N ATOM 267 CA TYR A 21 10.324 4.743 -2.199 1.00 14.11 C ATOM 268 C TYR A 21 11.095 4.031 -1.092 1.00 0.54 C ATOM 269 O TYR A 21 12.163 3.466 -1.327 1.00 61.34 O ATOM 270 CB TYR A 21 9.550 3.722 -3.034 1.00 62.45 C ATOM 271 CG TYR A 21 8.838 4.326 -4.223 1.00 43.54 C ATOM 272 CD1 TYR A 21 8.021 5.440 -4.075 1.00 40.54 C ATOM 273 CD2 TYR A 21 8.982 3.784 -5.494 1.00 71.32 C ATOM 274 CE1 TYR A 21 7.368 5.996 -5.159 1.00 10.24 C ATOM 275 CE2 TYR A 21 8.334 4.334 -6.583 1.00 60.32 C ATOM 276 CZ TYR A 21 7.528 5.440 -6.410 1.00 60.44 C ATOM 277 OH TYR A 21 6.880 5.990 -7.492 1.00 72.55 O ATOM 0 H TYR A 21 11.782 4.952 -3.691 1.00 72.01 H new ATOM 0 HA TYR A 21 9.619 5.435 -1.739 1.00 14.11 H new ATOM 0 HB2 TYR A 21 10.240 2.955 -3.386 1.00 62.45 H new ATOM 0 HB3 TYR A 21 8.818 3.225 -2.397 1.00 62.45 H new ATOM 0 HD1 TYR A 21 7.894 5.879 -3.096 1.00 40.54 H new ATOM 0 HD2 TYR A 21 9.612 2.918 -5.633 1.00 71.32 H new ATOM 0 HE1 TYR A 21 6.736 6.862 -5.026 1.00 10.24 H new ATOM 0 HE2 TYR A 21 8.458 3.900 -7.564 1.00 60.32 H new ATOM 0 HH TYR A 21 7.100 5.480 -8.299 1.00 72.55 H new ATOM 287 N CYS A 22 10.546 4.064 0.118 1.00 73.41 N ATOM 288 CA CYS A 22 11.180 3.423 1.264 1.00 73.45 C ATOM 289 C CYS A 22 10.979 1.910 1.221 1.00 52.52 C ATOM 290 O CYS A 22 10.018 1.418 0.631 1.00 30.34 O ATOM 291 CB CYS A 22 10.613 3.987 2.568 1.00 23.31 C ATOM 292 SG CYS A 22 10.510 5.805 2.609 1.00 22.00 S ATOM 0 H CYS A 22 9.663 4.528 0.330 1.00 73.41 H new ATOM 0 HA CYS A 22 12.249 3.631 1.220 1.00 73.45 H new ATOM 0 HB2 CYS A 22 9.617 3.574 2.727 1.00 23.31 H new ATOM 0 HB3 CYS A 22 11.235 3.650 3.398 1.00 23.31 H new ATOM 0 HG CYS A 22 11.557 6.312 2.028 1.00 22.00 H new ATOM 297 N GLY A 23 11.894 1.179 1.851 1.00 55.33 N ATOM 298 CA GLY A 23 11.799 -0.269 1.873 1.00 41.40 C ATOM 299 C GLY A 23 13.009 -0.919 2.514 1.00 10.34 C ATOM 300 O GLY A 23 13.725 -0.285 3.290 1.00 54.12 O ATOM 0 H GLY A 23 12.699 1.564 2.346 1.00 55.33 H new ATOM 0 HA2 GLY A 23 10.901 -0.563 2.417 1.00 41.40 H new ATOM 0 HA3 GLY A 23 11.689 -0.638 0.853 1.00 41.40 H new ATOM 304 N SER A 24 13.238 -2.188 2.192 1.00 55.21 N ATOM 305 CA SER A 24 14.366 -2.926 2.746 1.00 22.14 C ATOM 306 C SER A 24 15.135 -3.650 1.646 1.00 63.24 C ATOM 307 O SER A 24 14.879 -3.450 0.459 1.00 4.21 O ATOM 308 CB SER A 24 13.881 -3.932 3.792 1.00 75.34 C ATOM 309 OG SER A 24 14.966 -4.460 4.535 1.00 52.25 O ATOM 0 H SER A 24 12.657 -2.726 1.550 1.00 55.21 H new ATOM 0 HA SER A 24 15.036 -2.211 3.223 1.00 22.14 H new ATOM 0 HB2 SER A 24 13.176 -3.447 4.467 1.00 75.34 H new ATOM 0 HB3 SER A 24 13.345 -4.743 3.299 1.00 75.34 H new ATOM 0 HG SER A 24 14.629 -5.099 5.197 1.00 52.25 H new ATOM 315 N GLY A 25 16.080 -4.494 2.049 1.00 4.13 N ATOM 316 CA GLY A 25 16.873 -5.236 1.086 1.00 3.53 C ATOM 317 C GLY A 25 18.148 -4.510 0.703 1.00 53.10 C ATOM 318 O GLY A 25 18.332 -3.365 1.113 1.00 33.14 O ATOM 0 H GLY A 25 16.311 -4.677 3.026 1.00 4.13 H new ATOM 0 HA2 GLY A 25 17.125 -6.212 1.502 1.00 3.53 H new ATOM 0 HA3 GLY A 25 16.278 -5.415 0.191 1.00 3.53 H new ATOM 322 N PRO A 26 19.019 -5.195 -0.086 1.00 13.43 N ATOM 323 CA PRO A 26 20.272 -4.596 -0.512 1.00 2.12 C ATOM 324 C PRO A 26 20.038 -3.558 -1.612 1.00 23.24 C ATOM 325 O PRO A 26 20.841 -2.653 -1.836 1.00 22.10 O ATOM 326 CB PRO A 26 21.130 -5.764 -0.970 1.00 3.20 C ATOM 327 CG PRO A 26 20.169 -6.914 -1.221 1.00 20.22 C ATOM 328 CD PRO A 26 18.834 -6.552 -0.591 1.00 0.11 C ATOM 0 HA PRO A 26 20.767 -4.044 0.287 1.00 2.12 H new ATOM 0 HB2 PRO A 26 21.682 -5.512 -1.875 1.00 3.20 H new ATOM 0 HB3 PRO A 26 21.866 -6.029 -0.211 1.00 3.20 H new ATOM 0 HG2 PRO A 26 20.052 -7.087 -2.291 1.00 20.22 H new ATOM 0 HG3 PRO A 26 20.557 -7.837 -0.790 1.00 20.22 H new ATOM 0 HD2 PRO A 26 18.026 -6.596 -1.322 1.00 0.11 H new ATOM 0 HD3 PRO A 26 18.575 -7.242 0.212 1.00 0.11 H new ATOM 336 N ALA A 27 18.910 -3.711 -2.298 1.00 23.44 N ATOM 337 CA ALA A 27 18.543 -2.803 -3.376 1.00 51.43 C ATOM 338 C ALA A 27 17.950 -1.509 -2.827 1.00 23.53 C ATOM 339 O ALA A 27 17.648 -0.584 -3.581 1.00 22.04 O ATOM 340 CB ALA A 27 17.559 -3.476 -4.322 1.00 23.12 C ATOM 0 H ALA A 27 18.235 -4.456 -2.126 1.00 23.44 H new ATOM 0 HA ALA A 27 19.448 -2.552 -3.929 1.00 51.43 H new ATOM 0 HB1 ALA A 27 17.294 -2.786 -5.123 1.00 23.12 H new ATOM 0 HB2 ALA A 27 18.017 -4.368 -4.749 1.00 23.12 H new ATOM 0 HB3 ALA A 27 16.660 -3.757 -3.773 1.00 23.12 H new ATOM 346 N TYR A 28 17.786 -1.452 -1.510 1.00 31.52 N ATOM 347 CA TYR A 28 17.226 -0.273 -0.860 1.00 22.42 C ATOM 348 C TYR A 28 18.243 0.363 0.083 1.00 51.22 C ATOM 349 O TYR A 28 18.354 1.587 0.160 1.00 2.14 O ATOM 350 CB TYR A 28 15.960 -0.645 -0.087 1.00 14.55 C ATOM 351 CG TYR A 28 14.755 -0.871 -0.971 1.00 73.52 C ATOM 352 CD1 TYR A 28 14.763 -1.857 -1.951 1.00 24.13 C ATOM 353 CD2 TYR A 28 13.608 -0.100 -0.829 1.00 21.04 C ATOM 354 CE1 TYR A 28 13.665 -2.068 -2.762 1.00 2.31 C ATOM 355 CE2 TYR A 28 12.505 -0.305 -1.634 1.00 53.42 C ATOM 356 CZ TYR A 28 12.538 -1.289 -2.599 1.00 61.35 C ATOM 357 OH TYR A 28 11.442 -1.495 -3.405 1.00 34.21 O ATOM 0 H TYR A 28 18.033 -2.208 -0.872 1.00 31.52 H new ATOM 0 HA TYR A 28 16.972 0.452 -1.633 1.00 22.42 H new ATOM 0 HB2 TYR A 28 16.150 -1.549 0.492 1.00 14.55 H new ATOM 0 HB3 TYR A 28 15.734 0.148 0.626 1.00 14.55 H new ATOM 0 HD1 TYR A 28 15.643 -2.469 -2.081 1.00 24.13 H new ATOM 0 HD2 TYR A 28 13.579 0.673 -0.076 1.00 21.04 H new ATOM 0 HE1 TYR A 28 13.689 -2.838 -3.519 1.00 2.31 H new ATOM 0 HE2 TYR A 28 11.621 0.302 -1.508 1.00 53.42 H new ATOM 0 HH TYR A 28 10.733 -0.864 -3.160 1.00 34.21 H new ATOM 367 N CYS A 29 18.984 -0.477 0.798 1.00 53.31 N ATOM 368 CA CYS A 29 19.992 0.001 1.736 1.00 3.00 C ATOM 369 C CYS A 29 21.370 0.037 1.081 1.00 3.25 C ATOM 370 O CYS A 29 22.248 0.791 1.500 1.00 63.43 O ATOM 371 CB CYS A 29 20.028 -0.893 2.977 1.00 4.23 C ATOM 372 SG CYS A 29 18.586 -0.701 4.074 1.00 62.45 S ATOM 0 H CYS A 29 18.905 -1.493 0.745 1.00 53.31 H new ATOM 0 HA CYS A 29 19.724 1.015 2.034 1.00 3.00 H new ATOM 0 HB2 CYS A 29 20.094 -1.934 2.660 1.00 4.23 H new ATOM 0 HB3 CYS A 29 20.933 -0.674 3.543 1.00 4.23 H new ATOM 377 N GLY A 30 21.552 -0.783 0.051 1.00 33.40 N ATOM 378 CA GLY A 30 22.824 -0.830 -0.645 1.00 43.11 C ATOM 379 C GLY A 30 22.967 0.280 -1.667 1.00 51.41 C ATOM 380 O GLY A 30 24.052 0.834 -1.845 1.00 30.13 O ATOM 0 H GLY A 30 20.841 -1.416 -0.314 1.00 33.40 H new ATOM 0 HA2 GLY A 30 23.634 -0.758 0.080 1.00 43.11 H new ATOM 0 HA3 GLY A 30 22.927 -1.794 -1.143 1.00 43.11 H new