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= 0.371 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 -21:sc= 0.833 USER MOD Single : A 24 SER OG : rot -111:sc= 0.204 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 4 6.978 7.005 0.151 1.00 71.22 N ATOM 29 CA GLN A 4 8.073 7.844 -0.321 1.00 53.15 C ATOM 30 C GLN A 4 8.931 8.326 0.844 1.00 53.34 C ATOM 31 O GLN A 4 8.419 8.623 1.924 1.00 64.31 O ATOM 32 CB GLN A 4 7.526 9.043 -1.098 1.00 14.21 C ATOM 33 CG GLN A 4 6.635 8.656 -2.268 1.00 22.25 C ATOM 34 CD GLN A 4 5.344 9.449 -2.305 1.00 74.53 C ATOM 35 OE1 GLN A 4 5.302 10.565 -2.823 1.00 31.00 O ATOM 36 NE2 GLN A 4 4.280 8.874 -1.756 1.00 11.23 N ATOM 0 HA GLN A 4 8.697 7.245 -0.984 1.00 53.15 H new ATOM 0 HB2 GLN A 4 6.961 9.679 -0.417 1.00 14.21 H new ATOM 0 HB3 GLN A 4 8.362 9.636 -1.469 1.00 14.21 H new ATOM 0 HG2 GLN A 4 7.178 8.810 -3.200 1.00 22.25 H new ATOM 0 HG3 GLN A 4 6.402 7.593 -2.207 1.00 22.25 H new ATOM 0 HE21 GLN A 4 4.360 7.947 -1.338 1.00 11.23 H new ATOM 0 HE22 GLN A 4 3.383 9.359 -1.753 1.00 11.23 H new ATOM 45 N CYS A 5 10.238 8.402 0.618 1.00 51.25 N ATOM 46 CA CYS A 5 11.168 8.847 1.648 1.00 1.40 C ATOM 47 C CYS A 5 10.961 10.325 1.966 1.00 13.42 C ATOM 48 O CYS A 5 10.517 11.098 1.116 1.00 32.14 O ATOM 49 CB CYS A 5 12.611 8.609 1.200 1.00 62.44 C ATOM 50 SG CYS A 5 12.917 6.940 0.536 1.00 60.12 S ATOM 0 H CYS A 5 10.677 8.161 -0.270 1.00 51.25 H new ATOM 0 HA CYS A 5 10.974 8.268 2.551 1.00 1.40 H new ATOM 0 HB2 CYS A 5 12.870 9.345 0.438 1.00 62.44 H new ATOM 0 HB3 CYS A 5 13.276 8.779 2.047 1.00 62.44 H new ATOM 55 N TYR A 6 11.285 10.711 3.195 1.00 1.21 N ATOM 56 CA TYR A 6 11.133 12.096 3.627 1.00 72.42 C ATOM 57 C TYR A 6 12.492 12.773 3.773 1.00 13.34 C ATOM 58 O TYR A 6 13.298 12.395 4.624 1.00 51.25 O ATOM 59 CB TYR A 6 10.374 12.157 4.953 1.00 12.54 C ATOM 60 CG TYR A 6 8.870 12.154 4.792 1.00 45.43 C ATOM 61 CD1 TYR A 6 8.181 10.975 4.539 1.00 24.34 C ATOM 62 CD2 TYR A 6 8.139 13.332 4.892 1.00 21.43 C ATOM 63 CE1 TYR A 6 6.808 10.968 4.390 1.00 21.42 C ATOM 64 CE2 TYR A 6 6.765 13.334 4.746 1.00 63.30 C ATOM 65 CZ TYR A 6 6.105 12.149 4.495 1.00 55.35 C ATOM 66 OH TYR A 6 4.736 12.146 4.348 1.00 43.20 O ATOM 0 H TYR A 6 11.655 10.084 3.910 1.00 1.21 H new ATOM 0 HA TYR A 6 10.563 12.628 2.865 1.00 72.42 H new ATOM 0 HB2 TYR A 6 10.667 11.306 5.569 1.00 12.54 H new ATOM 0 HB3 TYR A 6 10.671 13.057 5.491 1.00 12.54 H new ATOM 0 HD1 TYR A 6 8.728 10.048 4.457 1.00 24.34 H new ATOM 0 HD2 TYR A 6 8.654 14.261 5.087 1.00 21.43 H new ATOM 0 HE1 TYR A 6 6.288 10.042 4.192 1.00 21.42 H new ATOM 0 HE2 TYR A 6 6.211 14.258 4.828 1.00 63.30 H new ATOM 0 HH TYR A 6 4.394 13.058 4.452 1.00 43.20 H new ATOM 166 N LEU A 14 13.698 1.734 7.942 1.00 1.20 N ATOM 167 CA LEU A 14 13.741 1.242 6.569 1.00 15.14 C ATOM 168 C LEU A 14 14.824 1.957 5.768 1.00 72.21 C ATOM 169 O LEU A 14 15.494 2.857 6.275 1.00 63.23 O ATOM 170 CB LEU A 14 12.381 1.435 5.895 1.00 32.55 C ATOM 171 CG LEU A 14 11.311 0.396 6.235 1.00 53.43 C ATOM 172 CD1 LEU A 14 9.988 0.758 5.577 1.00 42.52 C ATOM 173 CD2 LEU A 14 11.760 -0.993 5.805 1.00 53.43 C ATOM 0 HA LEU A 14 13.978 0.179 6.597 1.00 15.14 H new ATOM 0 HB2 LEU A 14 12.001 2.420 6.164 1.00 32.55 H new ATOM 0 HB3 LEU A 14 12.529 1.435 4.815 1.00 32.55 H new ATOM 0 HG LEU A 14 11.167 0.391 7.315 1.00 53.43 H new ATOM 0 HD11 LEU A 14 9.239 0.008 5.830 1.00 42.52 H new ATOM 0 HD12 LEU A 14 9.659 1.734 5.934 1.00 42.52 H new ATOM 0 HD13 LEU A 14 10.117 0.792 4.495 1.00 42.52 H new ATOM 0 HD21 LEU A 14 10.986 -1.719 6.055 1.00 53.43 H new ATOM 0 HD22 LEU A 14 11.933 -1.003 4.729 1.00 53.43 H new ATOM 0 HD23 LEU A 14 12.683 -1.254 6.323 1.00 53.43 H new ATOM 185 N CYS A 15 14.989 1.552 4.513 1.00 35.31 N ATOM 186 CA CYS A 15 15.989 2.154 3.640 1.00 74.42 C ATOM 187 C CYS A 15 15.328 2.833 2.443 1.00 21.53 C ATOM 188 O CYS A 15 14.258 2.420 1.994 1.00 44.21 O ATOM 189 CB CYS A 15 16.978 1.092 3.155 1.00 4.24 C ATOM 190 SG CYS A 15 18.159 0.541 4.428 1.00 20.43 S ATOM 0 H CYS A 15 14.442 0.809 4.078 1.00 35.31 H new ATOM 0 HA CYS A 15 16.528 2.909 4.212 1.00 74.42 H new ATOM 0 HB2 CYS A 15 16.420 0.228 2.794 1.00 4.24 H new ATOM 0 HB3 CYS A 15 17.534 1.489 2.306 1.00 4.24 H new ATOM 195 N CYS A 16 15.973 3.876 1.932 1.00 71.32 N ATOM 196 CA CYS A 16 15.450 4.613 0.788 1.00 32.01 C ATOM 197 C CYS A 16 15.910 3.982 -0.523 1.00 21.32 C ATOM 198 O CYS A 16 17.104 3.776 -0.739 1.00 43.42 O ATOM 199 CB CYS A 16 15.898 6.074 0.848 1.00 4.42 C ATOM 200 SG CYS A 16 14.885 7.205 -0.158 1.00 11.42 S ATOM 0 H CYS A 16 16.859 4.230 2.292 1.00 71.32 H new ATOM 0 HA CYS A 16 14.362 4.572 0.828 1.00 32.01 H new ATOM 0 HB2 CYS A 16 15.874 6.408 1.885 1.00 4.42 H new ATOM 0 HB3 CYS A 16 16.934 6.139 0.516 1.00 4.42 H new ATOM 205 N SER A 17 14.954 3.676 -1.394 1.00 52.40 N ATOM 206 CA SER A 17 15.260 3.065 -2.682 1.00 50.31 C ATOM 207 C SER A 17 15.686 4.122 -3.697 1.00 72.11 C ATOM 208 O SER A 17 15.558 5.322 -3.453 1.00 30.20 O ATOM 209 CB SER A 17 14.046 2.297 -3.208 1.00 13.24 C ATOM 210 OG SER A 17 13.116 3.172 -3.823 1.00 63.03 O ATOM 0 H SER A 17 13.961 3.841 -1.231 1.00 52.40 H new ATOM 0 HA SER A 17 16.087 2.369 -2.539 1.00 50.31 H new ATOM 0 HB2 SER A 17 14.371 1.544 -3.926 1.00 13.24 H new ATOM 0 HB3 SER A 17 13.563 1.767 -2.387 1.00 13.24 H new ATOM 0 HG SER A 17 12.350 2.657 -4.152 1.00 63.03 H new ATOM 216 N LYS A 18 16.193 3.667 -4.838 1.00 23.24 N ATOM 217 CA LYS A 18 16.638 4.570 -5.892 1.00 52.32 C ATOM 218 C LYS A 18 15.451 5.281 -6.536 1.00 24.03 C ATOM 219 O LYS A 18 15.625 6.216 -7.318 1.00 23.03 O ATOM 220 CB LYS A 18 17.422 3.799 -6.956 1.00 70.21 C ATOM 221 CG LYS A 18 17.970 4.679 -8.066 1.00 10.43 C ATOM 222 CD LYS A 18 19.054 3.968 -8.858 1.00 5.43 C ATOM 223 CE LYS A 18 20.417 4.124 -8.201 1.00 3.05 C ATOM 224 NZ LYS A 18 21.154 2.831 -8.139 1.00 2.42 N ATOM 0 H LYS A 18 16.306 2.677 -5.056 1.00 23.24 H new ATOM 0 HA LYS A 18 17.289 5.320 -5.442 1.00 52.32 H new ATOM 0 HB2 LYS A 18 18.249 3.275 -6.477 1.00 70.21 H new ATOM 0 HB3 LYS A 18 16.774 3.039 -7.393 1.00 70.21 H new ATOM 0 HG2 LYS A 18 17.160 4.969 -8.735 1.00 10.43 H new ATOM 0 HG3 LYS A 18 18.373 5.597 -7.638 1.00 10.43 H new ATOM 0 HD2 LYS A 18 18.809 2.909 -8.943 1.00 5.43 H new ATOM 0 HD3 LYS A 18 19.089 4.370 -9.871 1.00 5.43 H new ATOM 0 HE2 LYS A 18 21.007 4.852 -8.757 1.00 3.05 H new ATOM 0 HE3 LYS A 18 20.291 4.519 -7.193 1.00 3.05 H new ATOM 0 HZ1 LYS A 18 22.078 2.979 -7.685 1.00 2.42 H new ATOM 0 HZ2 LYS A 18 20.603 2.143 -7.587 1.00 2.42 H new ATOM 0 HZ3 LYS A 18 21.297 2.466 -9.102 1.00 2.42 H new ATOM 238 N TYR A 19 14.247 4.833 -6.201 1.00 33.13 N ATOM 239 CA TYR A 19 13.032 5.426 -6.747 1.00 33.31 C ATOM 240 C TYR A 19 12.385 6.370 -5.738 1.00 21.11 C ATOM 241 O TYR A 19 11.286 6.876 -5.960 1.00 10.11 O ATOM 242 CB TYR A 19 12.040 4.331 -7.146 1.00 42.52 C ATOM 243 CG TYR A 19 12.260 3.796 -8.543 1.00 32.31 C ATOM 244 CD1 TYR A 19 11.878 4.531 -9.658 1.00 63.14 C ATOM 245 CD2 TYR A 19 12.850 2.554 -8.747 1.00 41.40 C ATOM 246 CE1 TYR A 19 12.076 4.045 -10.936 1.00 64.22 C ATOM 247 CE2 TYR A 19 13.053 2.061 -10.021 1.00 44.13 C ATOM 248 CZ TYR A 19 12.664 2.810 -11.113 1.00 25.35 C ATOM 249 OH TYR A 19 12.865 2.323 -12.384 1.00 32.42 O ATOM 0 H TYR A 19 14.086 4.061 -5.554 1.00 33.13 H new ATOM 0 HA TYR A 19 13.305 6.001 -7.632 1.00 33.31 H new ATOM 0 HB2 TYR A 19 12.114 3.508 -6.435 1.00 42.52 H new ATOM 0 HB3 TYR A 19 11.027 4.726 -7.072 1.00 42.52 H new ATOM 0 HD1 TYR A 19 11.418 5.499 -9.524 1.00 63.14 H new ATOM 0 HD2 TYR A 19 13.155 1.965 -7.895 1.00 41.40 H new ATOM 0 HE1 TYR A 19 11.772 4.629 -11.792 1.00 64.22 H new ATOM 0 HE2 TYR A 19 13.514 1.094 -10.162 1.00 44.13 H new ATOM 0 HH TYR A 19 13.290 1.442 -12.333 1.00 32.42 H new ATOM 259 N GLY A 20 13.077 6.603 -4.627 1.00 25.32 N ATOM 260 CA GLY A 20 12.557 7.486 -3.600 1.00 33.34 C ATOM 261 C GLY A 20 11.541 6.801 -2.706 1.00 65.34 C ATOM 262 O GLY A 20 10.880 7.449 -1.895 1.00 44.31 O ATOM 0 H GLY A 20 13.989 6.196 -4.420 1.00 25.32 H new ATOM 0 HA2 GLY A 20 13.382 7.855 -2.991 1.00 33.34 H new ATOM 0 HA3 GLY A 20 12.095 8.354 -4.071 1.00 33.34 H new ATOM 266 N TYR A 21 11.416 5.487 -2.856 1.00 33.21 N ATOM 267 CA TYR A 21 10.470 4.714 -2.059 1.00 64.00 C ATOM 268 C TYR A 21 11.193 3.916 -0.978 1.00 5.50 C ATOM 269 O TYR A 21 12.245 3.325 -1.225 1.00 31.15 O ATOM 270 CB TYR A 21 9.669 3.769 -2.955 1.00 74.24 C ATOM 271 CG TYR A 21 9.047 4.452 -4.153 1.00 22.51 C ATOM 272 CD1 TYR A 21 8.429 5.689 -4.028 1.00 54.33 C ATOM 273 CD2 TYR A 21 9.080 3.859 -5.409 1.00 73.13 C ATOM 274 CE1 TYR A 21 7.859 6.316 -5.120 1.00 10.14 C ATOM 275 CE2 TYR A 21 8.514 4.479 -6.506 1.00 50.25 C ATOM 276 CZ TYR A 21 7.904 5.707 -6.356 1.00 44.34 C ATOM 277 OH TYR A 21 7.339 6.329 -7.446 1.00 44.22 O ATOM 0 H TYR A 21 11.957 4.935 -3.521 1.00 33.21 H new ATOM 0 HA TYR A 21 9.787 5.412 -1.575 1.00 64.00 H new ATOM 0 HB2 TYR A 21 10.323 2.969 -3.302 1.00 74.24 H new ATOM 0 HB3 TYR A 21 8.881 3.302 -2.364 1.00 74.24 H new ATOM 0 HD1 TYR A 21 8.393 6.169 -3.061 1.00 54.33 H new ATOM 0 HD2 TYR A 21 9.556 2.897 -5.530 1.00 73.13 H new ATOM 0 HE1 TYR A 21 7.381 7.278 -5.006 1.00 10.14 H new ATOM 0 HE2 TYR A 21 8.549 4.005 -7.476 1.00 50.25 H new ATOM 0 HH TYR A 21 7.458 5.768 -8.241 1.00 44.22 H new ATOM 287 N CYS A 22 10.622 3.905 0.221 1.00 34.34 N ATOM 288 CA CYS A 22 11.209 3.181 1.342 1.00 21.32 C ATOM 289 C CYS A 22 10.956 1.681 1.214 1.00 41.33 C ATOM 290 O CYS A 22 9.989 1.256 0.584 1.00 71.14 O ATOM 291 CB CYS A 22 10.636 3.694 2.665 1.00 43.23 C ATOM 292 SG CYS A 22 10.593 5.510 2.801 1.00 51.31 S ATOM 0 H CYS A 22 9.752 4.390 0.442 1.00 34.34 H new ATOM 0 HA CYS A 22 12.285 3.353 1.329 1.00 21.32 H new ATOM 0 HB2 CYS A 22 9.624 3.307 2.785 1.00 43.23 H new ATOM 0 HB3 CYS A 22 11.230 3.293 3.486 1.00 43.23 H new ATOM 0 HG CYS A 22 11.448 6.028 1.970 1.00 51.31 H new ATOM 297 N GLY A 23 11.834 0.885 1.817 1.00 75.22 N ATOM 298 CA GLY A 23 11.688 -0.558 1.758 1.00 1.04 C ATOM 299 C GLY A 23 12.866 -1.285 2.377 1.00 53.11 C ATOM 300 O GLY A 23 13.597 -0.718 3.189 1.00 50.03 O ATOM 0 H GLY A 23 12.643 1.213 2.345 1.00 75.22 H new ATOM 0 HA2 GLY A 23 10.773 -0.849 2.274 1.00 1.04 H new ATOM 0 HA3 GLY A 23 11.580 -0.867 0.718 1.00 1.04 H new ATOM 304 N SER A 24 13.049 -2.544 1.994 1.00 60.50 N ATOM 305 CA SER A 24 14.143 -3.352 2.521 1.00 70.02 C ATOM 306 C SER A 24 14.894 -4.052 1.392 1.00 3.51 C ATOM 307 O SER A 24 14.658 -3.784 0.215 1.00 42.12 O ATOM 308 CB SER A 24 13.609 -4.388 3.512 1.00 51.11 C ATOM 309 OG SER A 24 14.666 -4.992 4.237 1.00 72.31 O ATOM 0 H SER A 24 12.454 -3.027 1.321 1.00 60.50 H new ATOM 0 HA SER A 24 14.836 -2.688 3.038 1.00 70.02 H new ATOM 0 HB2 SER A 24 12.916 -3.910 4.204 1.00 51.11 H new ATOM 0 HB3 SER A 24 13.048 -5.153 2.976 1.00 51.11 H new ATOM 0 HG SER A 24 14.755 -5.930 3.966 1.00 72.31 H new ATOM 315 N GLY A 25 15.802 -4.950 1.762 1.00 72.44 N ATOM 316 CA GLY A 25 16.575 -5.675 0.770 1.00 73.02 C ATOM 317 C GLY A 25 17.884 -4.987 0.439 1.00 40.30 C ATOM 318 O GLY A 25 18.112 -3.874 0.911 1.00 54.22 O ATOM 0 H GLY A 25 16.016 -5.188 2.730 1.00 72.44 H new ATOM 0 HA2 GLY A 25 16.779 -6.681 1.137 1.00 73.02 H new ATOM 0 HA3 GLY A 25 15.984 -5.782 -0.140 1.00 73.02 H new ATOM 322 N PRO A 26 18.735 -5.667 -0.375 1.00 1.10 N ATOM 323 CA PRO A 26 20.019 -5.102 -0.755 1.00 74.15 C ATOM 324 C PRO A 26 19.844 -4.000 -1.802 1.00 10.41 C ATOM 325 O PRO A 26 20.686 -3.117 -1.967 1.00 32.33 O ATOM 326 CB PRO A 26 20.832 -6.281 -1.265 1.00 12.12 C ATOM 327 CG PRO A 26 19.825 -7.374 -1.586 1.00 4.20 C ATOM 328 CD PRO A 26 18.499 -6.987 -0.953 1.00 10.25 C ATOM 0 HA PRO A 26 20.527 -4.615 0.077 1.00 74.15 H new ATOM 0 HB2 PRO A 26 21.406 -6.006 -2.150 1.00 12.12 H new ATOM 0 HB3 PRO A 26 21.547 -6.617 -0.514 1.00 12.12 H new ATOM 0 HG2 PRO A 26 19.715 -7.486 -2.665 1.00 4.20 H new ATOM 0 HG3 PRO A 26 20.167 -8.334 -1.199 1.00 4.20 H new ATOM 0 HD2 PRO A 26 17.700 -6.958 -1.694 1.00 10.25 H new ATOM 0 HD3 PRO A 26 18.200 -7.706 -0.190 1.00 10.25 H new ATOM 336 N ALA A 27 18.722 -4.071 -2.511 1.00 0.33 N ATOM 337 CA ALA A 27 18.408 -3.092 -3.545 1.00 25.42 C ATOM 338 C ALA A 27 17.858 -1.807 -2.936 1.00 23.21 C ATOM 339 O ALA A 27 17.603 -0.833 -3.644 1.00 75.12 O ATOM 340 CB ALA A 27 17.415 -3.675 -4.539 1.00 31.32 C ATOM 0 H ALA A 27 18.015 -4.796 -2.388 1.00 0.33 H new ATOM 0 HA ALA A 27 19.331 -2.847 -4.071 1.00 25.42 H new ATOM 0 HB1 ALA A 27 17.189 -2.933 -5.305 1.00 31.32 H new ATOM 0 HB2 ALA A 27 17.845 -4.561 -5.006 1.00 31.32 H new ATOM 0 HB3 ALA A 27 16.497 -3.949 -4.018 1.00 31.32 H new ATOM 346 N TYR A 28 17.678 -1.812 -1.620 1.00 11.31 N ATOM 347 CA TYR A 28 17.155 -0.647 -0.916 1.00 52.32 C ATOM 348 C TYR A 28 18.183 -0.098 0.069 1.00 73.23 C ATOM 349 O TYR A 28 18.341 1.115 0.208 1.00 20.02 O ATOM 350 CB TYR A 28 15.866 -1.008 -0.177 1.00 15.05 C ATOM 351 CG TYR A 28 14.664 -1.142 -1.084 1.00 71.44 C ATOM 352 CD1 TYR A 28 14.648 -2.073 -2.115 1.00 71.45 C ATOM 353 CD2 TYR A 28 13.544 -0.339 -0.910 1.00 51.53 C ATOM 354 CE1 TYR A 28 13.553 -2.199 -2.948 1.00 14.13 C ATOM 355 CE2 TYR A 28 12.443 -0.458 -1.737 1.00 24.12 C ATOM 356 CZ TYR A 28 12.453 -1.389 -2.754 1.00 73.33 C ATOM 357 OH TYR A 28 11.359 -1.512 -3.580 1.00 60.23 O ATOM 0 H TYR A 28 17.886 -2.610 -1.019 1.00 11.31 H new ATOM 0 HA TYR A 28 16.939 0.125 -1.655 1.00 52.32 H new ATOM 0 HB2 TYR A 28 16.014 -1.947 0.357 1.00 15.05 H new ATOM 0 HB3 TYR A 28 15.661 -0.244 0.573 1.00 15.05 H new ATOM 0 HD1 TYR A 28 15.507 -2.710 -2.268 1.00 71.45 H new ATOM 0 HD2 TYR A 28 13.533 0.391 -0.114 1.00 51.53 H new ATOM 0 HE1 TYR A 28 13.558 -2.927 -3.746 1.00 14.13 H new ATOM 0 HE2 TYR A 28 11.580 0.174 -1.588 1.00 24.12 H new ATOM 0 HH TYR A 28 10.670 -0.870 -3.308 1.00 60.23 H new ATOM 367 N CYS A 29 18.880 -1.001 0.750 1.00 62.11 N ATOM 368 CA CYS A 29 19.894 -0.611 1.722 1.00 12.23 C ATOM 369 C CYS A 29 21.280 -0.592 1.085 1.00 22.10 C ATOM 370 O CYS A 29 22.179 0.109 1.548 1.00 13.04 O ATOM 371 CB CYS A 29 19.882 -1.569 2.915 1.00 13.53 C ATOM 372 SG CYS A 29 18.428 -1.388 3.999 1.00 64.22 S ATOM 0 H CYS A 29 18.761 -2.009 0.647 1.00 62.11 H new ATOM 0 HA CYS A 29 19.660 0.395 2.070 1.00 12.23 H new ATOM 0 HB2 CYS A 29 19.921 -2.594 2.545 1.00 13.53 H new ATOM 0 HB3 CYS A 29 20.784 -1.409 3.505 1.00 13.53 H new ATOM 377 N GLY A 30 21.446 -1.368 0.018 1.00 31.42 N ATOM 378 CA GLY A 30 22.725 -1.426 -0.666 1.00 35.44 C ATOM 379 C GLY A 30 22.953 -0.232 -1.571 1.00 32.14 C ATOM 380 O GLY A 30 24.009 -0.107 -2.190 1.00 22.20 O ATOM 0 H GLY A 30 20.718 -1.957 -0.385 1.00 31.42 H new ATOM 0 HA2 GLY A 30 23.526 -1.477 0.072 1.00 35.44 H new ATOM 0 HA3 GLY A 30 22.777 -2.341 -1.257 1.00 35.44 H new