USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=8 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= -0.805 K(o=-0.8,f=-3.9!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.339 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0416) 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 1:sc= 0.897 USER MOD Single : A 24 SER OG : rot 33:sc= 0.0999 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 4 6.481 6.913 -0.812 1.00 2.12 N ATOM 29 CA GLN A 4 7.643 7.750 -1.086 1.00 63.01 C ATOM 30 C GLN A 4 8.337 8.160 0.209 1.00 54.21 C ATOM 31 O GLN A 4 7.689 8.349 1.239 1.00 22.23 O ATOM 32 CB GLN A 4 7.228 8.995 -1.872 1.00 72.54 C ATOM 33 CG GLN A 4 8.390 9.701 -2.552 1.00 73.10 C ATOM 34 CD GLN A 4 8.532 9.318 -4.012 1.00 0.20 C ATOM 35 OE1 GLN A 4 9.463 8.607 -4.391 1.00 42.44 O ATOM 36 NE2 GLN A 4 7.607 9.788 -4.840 1.00 51.44 N ATOM 0 HA GLN A 4 8.344 7.168 -1.684 1.00 63.01 H new ATOM 0 HB2 GLN A 4 6.495 8.710 -2.627 1.00 72.54 H new ATOM 0 HB3 GLN A 4 6.735 9.693 -1.196 1.00 72.54 H new ATOM 0 HG2 GLN A 4 8.250 10.779 -2.475 1.00 73.10 H new ATOM 0 HG3 GLN A 4 9.314 9.461 -2.026 1.00 73.10 H new ATOM 0 HE21 GLN A 4 6.853 10.374 -4.482 1.00 51.44 H new ATOM 0 HE22 GLN A 4 7.651 9.563 -5.834 1.00 51.44 H new ATOM 45 N CYS A 5 9.657 8.297 0.150 1.00 60.42 N ATOM 46 CA CYS A 5 10.439 8.684 1.318 1.00 64.45 C ATOM 47 C CYS A 5 10.137 10.124 1.722 1.00 62.32 C ATOM 48 O CYS A 5 9.323 10.799 1.091 1.00 31.35 O ATOM 49 CB CYS A 5 11.934 8.526 1.031 1.00 30.43 C ATOM 50 SG CYS A 5 12.405 6.872 0.429 1.00 51.35 S ATOM 0 H CYS A 5 10.208 8.146 -0.695 1.00 60.42 H new ATOM 0 HA CYS A 5 10.162 8.028 2.144 1.00 64.45 H new ATOM 0 HB2 CYS A 5 12.231 9.269 0.291 1.00 30.43 H new ATOM 0 HB3 CYS A 5 12.493 8.742 1.942 1.00 30.43 H new ATOM 55 N TYR A 6 10.799 10.587 2.776 1.00 14.33 N ATOM 56 CA TYR A 6 10.600 11.946 3.266 1.00 12.04 C ATOM 57 C TYR A 6 11.937 12.644 3.495 1.00 61.12 C ATOM 58 O TYR A 6 12.738 12.218 4.327 1.00 64.35 O ATOM 59 CB TYR A 6 9.792 11.929 4.565 1.00 24.15 C ATOM 60 CG TYR A 6 9.489 13.307 5.108 1.00 1.21 C ATOM 61 CD1 TYR A 6 8.357 14.002 4.700 1.00 11.01 C ATOM 62 CD2 TYR A 6 10.335 13.915 6.028 1.00 53.24 C ATOM 63 CE1 TYR A 6 8.076 15.262 5.193 1.00 71.25 C ATOM 64 CE2 TYR A 6 10.061 15.174 6.526 1.00 31.04 C ATOM 65 CZ TYR A 6 8.931 15.843 6.106 1.00 54.33 C ATOM 66 OH TYR A 6 8.655 17.098 6.599 1.00 21.12 O ATOM 0 H TYR A 6 11.478 10.042 3.307 1.00 14.33 H new ATOM 0 HA TYR A 6 10.046 12.501 2.508 1.00 12.04 H new ATOM 0 HB2 TYR A 6 8.854 11.401 4.393 1.00 24.15 H new ATOM 0 HB3 TYR A 6 10.342 11.364 5.318 1.00 24.15 H new ATOM 0 HD1 TYR A 6 7.685 13.550 3.985 1.00 11.01 H new ATOM 0 HD2 TYR A 6 11.221 13.394 6.359 1.00 53.24 H new ATOM 0 HE1 TYR A 6 7.192 15.789 4.865 1.00 71.25 H new ATOM 0 HE2 TYR A 6 10.729 15.632 7.241 1.00 31.04 H new ATOM 0 HH TYR A 6 9.355 17.362 7.232 1.00 21.12 H new ATOM 166 N LEU A 14 13.259 0.906 7.665 1.00 44.00 N ATOM 167 CA LEU A 14 13.195 0.778 6.213 1.00 3.42 C ATOM 168 C LEU A 14 14.322 1.562 5.547 1.00 12.24 C ATOM 169 O LEU A 14 15.060 2.292 6.209 1.00 2.33 O ATOM 170 CB LEU A 14 11.842 1.271 5.697 1.00 30.14 C ATOM 171 CG LEU A 14 10.648 0.353 5.963 1.00 1.10 C ATOM 172 CD1 LEU A 14 9.342 1.102 5.752 1.00 14.31 C ATOM 173 CD2 LEU A 14 10.711 -0.876 5.068 1.00 52.00 C ATOM 0 HA LEU A 14 13.311 -0.276 5.960 1.00 3.42 H new ATOM 0 HB2 LEU A 14 11.636 2.242 6.147 1.00 30.14 H new ATOM 0 HB3 LEU A 14 11.921 1.429 4.621 1.00 30.14 H new ATOM 0 HG LEU A 14 10.691 0.024 7.001 1.00 1.10 H new ATOM 0 HD11 LEU A 14 8.504 0.433 5.946 1.00 14.31 H new ATOM 0 HD12 LEU A 14 9.295 1.950 6.435 1.00 14.31 H new ATOM 0 HD13 LEU A 14 9.290 1.460 4.724 1.00 14.31 H new ATOM 0 HD21 LEU A 14 9.854 -1.518 5.271 1.00 52.00 H new ATOM 0 HD22 LEU A 14 10.693 -0.566 4.023 1.00 52.00 H new ATOM 0 HD23 LEU A 14 11.631 -1.425 5.268 1.00 52.00 H new ATOM 185 N CYS A 15 14.447 1.408 4.234 1.00 70.34 N ATOM 186 CA CYS A 15 15.482 2.102 3.477 1.00 72.34 C ATOM 187 C CYS A 15 14.891 2.781 2.244 1.00 22.42 C ATOM 188 O CYS A 15 13.915 2.303 1.666 1.00 35.43 O ATOM 189 CB CYS A 15 16.579 1.122 3.056 1.00 21.11 C ATOM 190 SG CYS A 15 17.617 0.533 4.432 1.00 20.33 S ATOM 0 H CYS A 15 13.844 0.808 3.671 1.00 70.34 H new ATOM 0 HA CYS A 15 15.915 2.868 4.120 1.00 72.34 H new ATOM 0 HB2 CYS A 15 16.117 0.263 2.570 1.00 21.11 H new ATOM 0 HB3 CYS A 15 17.216 1.603 2.314 1.00 21.11 H new ATOM 195 N CYS A 16 15.491 3.898 1.847 1.00 72.02 N ATOM 196 CA CYS A 16 15.026 4.644 0.684 1.00 73.12 C ATOM 197 C CYS A 16 15.602 4.060 -0.603 1.00 3.31 C ATOM 198 O CYS A 16 16.816 3.905 -0.737 1.00 41.32 O ATOM 199 CB CYS A 16 15.416 6.118 0.808 1.00 50.02 C ATOM 200 SG CYS A 16 14.380 7.247 -0.178 1.00 65.22 S ATOM 0 H CYS A 16 16.301 4.307 2.314 1.00 72.02 H new ATOM 0 HA CYS A 16 13.940 4.565 0.643 1.00 73.12 H new ATOM 0 HB2 CYS A 16 15.358 6.411 1.856 1.00 50.02 H new ATOM 0 HB3 CYS A 16 16.455 6.235 0.501 1.00 50.02 H new ATOM 205 N SER A 17 14.723 3.739 -1.546 1.00 71.34 N ATOM 206 CA SER A 17 15.143 3.169 -2.821 1.00 65.01 C ATOM 207 C SER A 17 15.594 4.264 -3.783 1.00 75.15 C ATOM 208 O SER A 17 15.395 5.452 -3.528 1.00 60.11 O ATOM 209 CB SER A 17 14.002 2.363 -3.445 1.00 3.30 C ATOM 210 OG SER A 17 13.080 3.213 -4.106 1.00 22.34 O ATOM 0 H SER A 17 13.715 3.864 -1.452 1.00 71.34 H new ATOM 0 HA SER A 17 15.986 2.504 -2.634 1.00 65.01 H new ATOM 0 HB2 SER A 17 14.408 1.640 -4.153 1.00 3.30 H new ATOM 0 HB3 SER A 17 13.487 1.795 -2.670 1.00 3.30 H new ATOM 0 HG SER A 17 12.361 2.674 -4.498 1.00 22.34 H new ATOM 216 N LYS A 18 16.201 3.855 -4.892 1.00 44.21 N ATOM 217 CA LYS A 18 16.680 4.799 -5.895 1.00 73.13 C ATOM 218 C LYS A 18 15.512 5.466 -6.615 1.00 61.04 C ATOM 219 O LYS A 18 15.700 6.419 -7.371 1.00 54.54 O ATOM 220 CB LYS A 18 17.577 4.086 -6.909 1.00 65.10 C ATOM 221 CG LYS A 18 18.166 5.013 -7.958 1.00 51.13 C ATOM 222 CD LYS A 18 19.572 4.590 -8.351 1.00 14.10 C ATOM 223 CE LYS A 18 20.620 5.254 -7.471 1.00 34.11 C ATOM 224 NZ LYS A 18 21.146 4.322 -6.436 1.00 32.52 N ATOM 0 H LYS A 18 16.373 2.876 -5.119 1.00 44.21 H new ATOM 0 HA LYS A 18 17.259 5.570 -5.386 1.00 73.13 H new ATOM 0 HB2 LYS A 18 18.389 3.590 -6.377 1.00 65.10 H new ATOM 0 HB3 LYS A 18 17.000 3.307 -7.407 1.00 65.10 H new ATOM 0 HG2 LYS A 18 17.527 5.018 -8.841 1.00 51.13 H new ATOM 0 HG3 LYS A 18 18.186 6.033 -7.573 1.00 51.13 H new ATOM 0 HD2 LYS A 18 19.663 3.507 -8.272 1.00 14.10 H new ATOM 0 HD3 LYS A 18 19.753 4.850 -9.394 1.00 14.10 H new ATOM 0 HE2 LYS A 18 21.443 5.610 -8.091 1.00 34.11 H new ATOM 0 HE3 LYS A 18 20.186 6.128 -6.986 1.00 34.11 H new ATOM 0 HZ1 LYS A 18 21.960 4.758 -5.958 1.00 32.52 H new ATOM 0 HZ2 LYS A 18 20.401 4.122 -5.738 1.00 32.52 H new ATOM 0 HZ3 LYS A 18 21.445 3.434 -6.888 1.00 32.52 H new ATOM 238 N TYR A 19 14.308 4.960 -6.375 1.00 32.23 N ATOM 239 CA TYR A 19 13.110 5.506 -7.001 1.00 51.31 C ATOM 240 C TYR A 19 12.364 6.426 -6.040 1.00 11.52 C ATOM 241 O TYR A 19 11.286 6.930 -6.354 1.00 63.34 O ATOM 242 CB TYR A 19 12.188 4.375 -7.461 1.00 2.41 C ATOM 243 CG TYR A 19 12.484 3.884 -8.860 1.00 11.20 C ATOM 244 CD1 TYR A 19 11.871 4.462 -9.965 1.00 11.23 C ATOM 245 CD2 TYR A 19 13.377 2.842 -9.077 1.00 44.41 C ATOM 246 CE1 TYR A 19 12.138 4.016 -11.244 1.00 54.05 C ATOM 247 CE2 TYR A 19 13.651 2.391 -10.354 1.00 23.44 C ATOM 248 CZ TYR A 19 13.029 2.980 -11.434 1.00 14.31 C ATOM 249 OH TYR A 19 13.298 2.534 -12.707 1.00 60.23 O ATOM 0 H TYR A 19 14.136 4.172 -5.751 1.00 32.23 H new ATOM 0 HA TYR A 19 13.419 6.090 -7.868 1.00 51.31 H new ATOM 0 HB2 TYR A 19 12.276 3.540 -6.766 1.00 2.41 H new ATOM 0 HB3 TYR A 19 11.155 4.719 -7.417 1.00 2.41 H new ATOM 0 HD1 TYR A 19 11.174 5.274 -9.821 1.00 11.23 H new ATOM 0 HD2 TYR A 19 13.865 2.377 -8.233 1.00 44.41 H new ATOM 0 HE1 TYR A 19 11.652 4.476 -12.092 1.00 54.05 H new ATOM 0 HE2 TYR A 19 14.349 1.581 -10.505 1.00 23.44 H new ATOM 0 HH TYR A 19 13.947 1.801 -12.666 1.00 60.23 H new ATOM 259 N GLY A 20 12.947 6.642 -4.864 1.00 42.25 N ATOM 260 CA GLY A 20 12.325 7.502 -3.874 1.00 63.42 C ATOM 261 C GLY A 20 11.285 6.774 -3.046 1.00 71.33 C ATOM 262 O GLY A 20 10.540 7.394 -2.287 1.00 41.43 O ATOM 0 H GLY A 20 13.839 6.237 -4.580 1.00 42.25 H new ATOM 0 HA2 GLY A 20 13.093 7.906 -3.214 1.00 63.42 H new ATOM 0 HA3 GLY A 20 11.858 8.349 -4.375 1.00 63.42 H new ATOM 266 N TYR A 21 11.232 5.455 -3.193 1.00 33.41 N ATOM 267 CA TYR A 21 10.272 4.642 -2.455 1.00 72.35 C ATOM 268 C TYR A 21 10.967 3.834 -1.364 1.00 11.03 C ATOM 269 O TYR A 21 12.040 3.271 -1.580 1.00 23.44 O ATOM 270 CB TYR A 21 9.530 3.701 -3.407 1.00 44.43 C ATOM 271 CG TYR A 21 8.763 4.421 -4.493 1.00 74.11 C ATOM 272 CD1 TYR A 21 7.916 5.479 -4.188 1.00 52.20 C ATOM 273 CD2 TYR A 21 8.885 4.043 -5.825 1.00 31.34 C ATOM 274 CE1 TYR A 21 7.212 6.139 -5.177 1.00 32.31 C ATOM 275 CE2 TYR A 21 8.186 4.697 -6.820 1.00 51.42 C ATOM 276 CZ TYR A 21 7.350 5.744 -6.491 1.00 44.43 C ATOM 277 OH TYR A 21 6.652 6.400 -7.479 1.00 70.34 O ATOM 0 H TYR A 21 11.842 4.926 -3.816 1.00 33.41 H new ATOM 0 HA TYR A 21 9.554 5.313 -1.984 1.00 72.35 H new ATOM 0 HB2 TYR A 21 10.249 3.024 -3.869 1.00 44.43 H new ATOM 0 HB3 TYR A 21 8.838 3.087 -2.831 1.00 44.43 H new ATOM 0 HD1 TYR A 21 7.806 5.791 -3.160 1.00 52.20 H new ATOM 0 HD2 TYR A 21 9.538 3.223 -6.086 1.00 31.34 H new ATOM 0 HE1 TYR A 21 6.557 6.959 -4.922 1.00 32.31 H new ATOM 0 HE2 TYR A 21 8.293 4.391 -7.850 1.00 51.42 H new ATOM 0 HH TYR A 21 6.862 6.000 -8.349 1.00 70.34 H new ATOM 287 N CYS A 22 10.346 3.782 -0.190 1.00 24.32 N ATOM 288 CA CYS A 22 10.903 3.044 0.938 1.00 72.44 C ATOM 289 C CYS A 22 10.697 1.542 0.760 1.00 55.12 C ATOM 290 O CYS A 22 9.809 1.109 0.025 1.00 5.35 O ATOM 291 CB CYS A 22 10.258 3.507 2.245 1.00 20.24 C ATOM 292 SG CYS A 22 10.400 5.297 2.551 1.00 12.11 S ATOM 0 H CYS A 22 9.457 4.242 0.005 1.00 24.32 H new ATOM 0 HA CYS A 22 11.974 3.244 0.978 1.00 72.44 H new ATOM 0 HB2 CYS A 22 9.203 3.234 2.234 1.00 20.24 H new ATOM 0 HB3 CYS A 22 10.718 2.970 3.075 1.00 20.24 H new ATOM 0 HG CYS A 22 11.027 5.858 1.560 1.00 12.11 H new ATOM 297 N GLY A 23 11.523 0.752 1.439 1.00 42.25 N ATOM 298 CA GLY A 23 11.415 -0.692 1.343 1.00 44.25 C ATOM 299 C GLY A 23 12.564 -1.406 2.027 1.00 43.24 C ATOM 300 O GLY A 23 13.218 -0.844 2.905 1.00 3.21 O ATOM 0 H GLY A 23 12.265 1.086 2.054 1.00 42.25 H new ATOM 0 HA2 GLY A 23 10.474 -1.013 1.790 1.00 44.25 H new ATOM 0 HA3 GLY A 23 11.385 -0.982 0.293 1.00 44.25 H new ATOM 304 N SER A 24 12.810 -2.649 1.625 1.00 41.44 N ATOM 305 CA SER A 24 13.885 -3.443 2.209 1.00 55.31 C ATOM 306 C SER A 24 14.734 -4.092 1.120 1.00 33.25 C ATOM 307 O SER A 24 14.574 -3.800 -0.064 1.00 24.21 O ATOM 308 CB SER A 24 13.309 -4.518 3.132 1.00 35.11 C ATOM 309 OG SER A 24 14.328 -5.125 3.907 1.00 42.31 O ATOM 0 H SER A 24 12.279 -3.128 0.897 1.00 41.44 H new ATOM 0 HA SER A 24 14.521 -2.777 2.792 1.00 55.31 H new ATOM 0 HB2 SER A 24 12.563 -4.074 3.791 1.00 35.11 H new ATOM 0 HB3 SER A 24 12.799 -5.276 2.538 1.00 35.11 H new ATOM 0 HG SER A 24 15.024 -4.465 4.107 1.00 42.31 H new ATOM 315 N GLY A 25 15.638 -4.976 1.532 1.00 33.13 N ATOM 316 CA GLY A 25 16.499 -5.654 0.581 1.00 4.33 C ATOM 317 C GLY A 25 17.796 -4.907 0.339 1.00 0.31 C ATOM 318 O GLY A 25 17.947 -3.793 0.838 1.00 45.43 O ATOM 0 H GLY A 25 15.789 -5.234 2.507 1.00 33.13 H new ATOM 0 HA2 GLY A 25 16.723 -6.656 0.948 1.00 4.33 H new ATOM 0 HA3 GLY A 25 15.969 -5.772 -0.364 1.00 4.33 H new ATOM 322 N PRO A 26 18.723 -5.539 -0.430 1.00 55.21 N ATOM 323 CA PRO A 26 20.002 -4.916 -0.725 1.00 15.51 C ATOM 324 C PRO A 26 19.844 -3.806 -1.766 1.00 54.32 C ATOM 325 O PRO A 26 20.662 -2.893 -1.876 1.00 72.23 O ATOM 326 CB PRO A 26 20.893 -6.052 -1.198 1.00 40.15 C ATOM 327 CG PRO A 26 19.955 -7.181 -1.594 1.00 11.32 C ATOM 328 CD PRO A 26 18.578 -6.859 -1.037 1.00 54.42 C ATOM 0 HA PRO A 26 20.439 -4.420 0.142 1.00 15.51 H new ATOM 0 HB2 PRO A 26 21.508 -5.741 -2.043 1.00 40.15 H new ATOM 0 HB3 PRO A 26 21.574 -6.369 -0.408 1.00 40.15 H new ATOM 0 HG2 PRO A 26 19.914 -7.281 -2.679 1.00 11.32 H new ATOM 0 HG3 PRO A 26 20.314 -8.132 -1.199 1.00 11.32 H new ATOM 0 HD2 PRO A 26 17.824 -6.852 -1.824 1.00 54.42 H new ATOM 0 HD3 PRO A 26 18.265 -7.601 -0.302 1.00 54.42 H new ATOM 336 N ALA A 27 18.763 -3.905 -2.534 1.00 23.42 N ATOM 337 CA ALA A 27 18.470 -2.925 -3.571 1.00 43.45 C ATOM 338 C ALA A 27 17.852 -1.664 -2.977 1.00 3.14 C ATOM 339 O ALA A 27 17.608 -0.687 -3.685 1.00 13.01 O ATOM 340 CB ALA A 27 17.544 -3.525 -4.619 1.00 23.01 C ATOM 0 H ALA A 27 18.076 -4.655 -2.457 1.00 23.42 H new ATOM 0 HA ALA A 27 19.410 -2.647 -4.048 1.00 43.45 H new ATOM 0 HB1 ALA A 27 17.334 -2.781 -5.387 1.00 23.01 H new ATOM 0 HB2 ALA A 27 18.023 -4.392 -5.074 1.00 23.01 H new ATOM 0 HB3 ALA A 27 16.611 -3.832 -4.147 1.00 23.01 H new ATOM 346 N TYR A 28 17.601 -1.693 -1.672 1.00 44.55 N ATOM 347 CA TYR A 28 17.009 -0.553 -0.983 1.00 14.30 C ATOM 348 C TYR A 28 17.960 0.000 0.074 1.00 21.40 C ATOM 349 O TYR A 28 18.081 1.213 0.244 1.00 2.23 O ATOM 350 CB TYR A 28 15.684 -0.956 -0.332 1.00 43.14 C ATOM 351 CG TYR A 28 14.547 -1.106 -1.317 1.00 71.21 C ATOM 352 CD1 TYR A 28 14.615 -2.032 -2.351 1.00 62.01 C ATOM 353 CD2 TYR A 28 13.405 -0.322 -1.214 1.00 75.25 C ATOM 354 CE1 TYR A 28 13.579 -2.173 -3.254 1.00 11.52 C ATOM 355 CE2 TYR A 28 12.363 -0.457 -2.112 1.00 13.14 C ATOM 356 CZ TYR A 28 12.455 -1.383 -3.130 1.00 34.15 C ATOM 357 OH TYR A 28 11.420 -1.519 -4.026 1.00 74.30 O ATOM 0 H TYR A 28 17.798 -2.493 -1.071 1.00 44.55 H new ATOM 0 HA TYR A 28 16.822 0.227 -1.721 1.00 14.30 H new ATOM 0 HB2 TYR A 28 15.821 -1.898 0.198 1.00 43.14 H new ATOM 0 HB3 TYR A 28 15.412 -0.208 0.413 1.00 43.14 H new ATOM 0 HD1 TYR A 28 15.493 -2.652 -2.450 1.00 62.01 H new ATOM 0 HD2 TYR A 28 13.330 0.405 -0.419 1.00 75.25 H new ATOM 0 HE1 TYR A 28 13.649 -2.897 -4.052 1.00 11.52 H new ATOM 0 HE2 TYR A 28 11.481 0.159 -2.017 1.00 13.14 H new ATOM 0 HH TYR A 28 10.704 -0.890 -3.797 1.00 74.30 H new ATOM 367 N CYS A 29 18.634 -0.900 0.782 1.00 63.42 N ATOM 368 CA CYS A 29 19.576 -0.506 1.823 1.00 71.23 C ATOM 369 C CYS A 29 20.999 -0.449 1.275 1.00 2.13 C ATOM 370 O CYS A 29 21.854 0.256 1.811 1.00 74.13 O ATOM 371 CB CYS A 29 19.509 -1.484 2.997 1.00 34.05 C ATOM 372 SG CYS A 29 17.973 -1.372 3.971 1.00 73.32 S ATOM 0 H CYS A 29 18.545 -1.908 0.654 1.00 63.42 H new ATOM 0 HA CYS A 29 19.299 0.489 2.171 1.00 71.23 H new ATOM 0 HB2 CYS A 29 19.612 -2.500 2.616 1.00 34.05 H new ATOM 0 HB3 CYS A 29 20.358 -1.303 3.656 1.00 34.05 H new ATOM 377 N GLY A 30 21.246 -1.196 0.204 1.00 71.43 N ATOM 378 CA GLY A 30 22.566 -1.217 -0.399 1.00 0.42 C ATOM 379 C GLY A 30 23.501 -2.193 0.287 1.00 44.42 C ATOM 380 O GLY A 30 24.708 -1.960 0.358 1.00 20.14 O ATOM 0 H GLY A 30 20.555 -1.788 -0.257 1.00 71.43 H new ATOM 0 HA2 GLY A 30 22.477 -1.483 -1.452 1.00 0.42 H new ATOM 0 HA3 GLY A 30 22.997 -0.216 -0.358 1.00 0.42 H new