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= 0.337 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 1:sc= 1.07 USER MOD Single : A 24 SER OG : rot 34:sc= 0.199 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 4 6.920 6.980 0.055 1.00 75.34 N ATOM 29 CA GLN A 4 7.917 7.943 -0.397 1.00 71.30 C ATOM 30 C GLN A 4 8.778 8.421 0.767 1.00 11.33 C ATOM 31 O GLN A 4 8.272 8.694 1.856 1.00 11.42 O ATOM 32 CB GLN A 4 7.236 9.137 -1.068 1.00 63.12 C ATOM 33 CG GLN A 4 6.774 8.855 -2.489 1.00 24.43 C ATOM 34 CD GLN A 4 5.268 8.720 -2.597 1.00 24.42 C ATOM 35 OE1 GLN A 4 4.550 9.715 -2.692 1.00 75.21 O ATOM 36 NE2 GLN A 4 4.782 7.484 -2.583 1.00 11.14 N ATOM 0 HA GLN A 4 8.562 7.447 -1.123 1.00 71.30 H new ATOM 0 HB2 GLN A 4 6.377 9.439 -0.469 1.00 63.12 H new ATOM 0 HB3 GLN A 4 7.928 9.979 -1.080 1.00 63.12 H new ATOM 0 HG2 GLN A 4 7.111 9.660 -3.143 1.00 24.43 H new ATOM 0 HG3 GLN A 4 7.244 7.938 -2.844 1.00 24.43 H new ATOM 0 HE21 GLN A 4 5.415 6.688 -2.503 1.00 11.14 H new ATOM 0 HE22 GLN A 4 3.776 7.331 -2.653 1.00 11.14 H new ATOM 45 N CYS A 5 10.082 8.521 0.531 1.00 73.42 N ATOM 46 CA CYS A 5 11.014 8.965 1.559 1.00 2.34 C ATOM 47 C CYS A 5 10.785 10.434 1.903 1.00 41.41 C ATOM 48 O CYS A 5 10.264 11.199 1.091 1.00 74.34 O ATOM 49 CB CYS A 5 12.457 8.758 1.094 1.00 53.14 C ATOM 50 SG CYS A 5 12.818 7.066 0.524 1.00 43.13 S ATOM 0 H CYS A 5 10.517 8.300 -0.365 1.00 73.42 H new ATOM 0 HA CYS A 5 10.839 8.368 2.454 1.00 2.34 H new ATOM 0 HB2 CYS A 5 12.670 9.456 0.285 1.00 53.14 H new ATOM 0 HB3 CYS A 5 13.131 9.005 1.914 1.00 53.14 H new ATOM 55 N TYR A 6 11.179 10.822 3.111 1.00 75.20 N ATOM 56 CA TYR A 6 11.014 12.198 3.563 1.00 5.23 C ATOM 57 C TYR A 6 12.357 12.921 3.606 1.00 41.53 C ATOM 58 O TYR A 6 13.273 12.513 4.320 1.00 34.12 O ATOM 59 CB TYR A 6 10.363 12.228 4.947 1.00 55.23 C ATOM 60 CG TYR A 6 8.898 11.853 4.934 1.00 31.12 C ATOM 61 CD1 TYR A 6 8.029 12.397 3.996 1.00 64.33 C ATOM 62 CD2 TYR A 6 8.382 10.955 5.861 1.00 3.50 C ATOM 63 CE1 TYR A 6 6.690 12.057 3.981 1.00 43.33 C ATOM 64 CE2 TYR A 6 7.045 10.609 5.853 1.00 41.24 C ATOM 65 CZ TYR A 6 6.203 11.163 4.911 1.00 61.22 C ATOM 66 OH TYR A 6 4.870 10.822 4.900 1.00 61.51 O ATOM 0 H TYR A 6 11.615 10.203 3.794 1.00 75.20 H new ATOM 0 HA TYR A 6 10.366 12.712 2.853 1.00 5.23 H new ATOM 0 HB2 TYR A 6 10.899 11.545 5.606 1.00 55.23 H new ATOM 0 HB3 TYR A 6 10.470 13.228 5.368 1.00 55.23 H new ATOM 0 HD1 TYR A 6 8.407 13.098 3.266 1.00 64.33 H new ATOM 0 HD2 TYR A 6 9.038 10.520 6.601 1.00 3.50 H new ATOM 0 HE1 TYR A 6 6.028 12.489 3.245 1.00 43.33 H new ATOM 0 HE2 TYR A 6 6.661 9.909 6.580 1.00 41.24 H new ATOM 0 HH TYR A 6 4.690 10.181 5.619 1.00 61.51 H new ATOM 166 N LEU A 14 13.667 1.384 7.955 1.00 63.24 N ATOM 167 CA LEU A 14 13.599 1.165 6.514 1.00 73.50 C ATOM 168 C LEU A 14 14.728 1.898 5.797 1.00 31.12 C ATOM 169 O LEU A 14 15.485 2.648 6.414 1.00 41.13 O ATOM 170 CB LEU A 14 12.247 1.631 5.971 1.00 71.10 C ATOM 171 CG LEU A 14 11.053 0.725 6.275 1.00 51.15 C ATOM 172 CD1 LEU A 14 9.760 1.368 5.796 1.00 22.41 C ATOM 173 CD2 LEU A 14 11.242 -0.641 5.630 1.00 2.54 C ATOM 0 HA LEU A 14 13.710 0.097 6.328 1.00 73.50 H new ATOM 0 HB2 LEU A 14 12.038 2.622 6.375 1.00 71.10 H new ATOM 0 HB3 LEU A 14 12.330 1.738 4.889 1.00 71.10 H new ATOM 0 HG LEU A 14 10.990 0.589 7.355 1.00 51.15 H new ATOM 0 HD11 LEU A 14 8.921 0.709 6.021 1.00 22.41 H new ATOM 0 HD12 LEU A 14 9.618 2.322 6.304 1.00 22.41 H new ATOM 0 HD13 LEU A 14 9.813 1.534 4.720 1.00 22.41 H new ATOM 0 HD21 LEU A 14 10.383 -1.272 5.857 1.00 2.54 H new ATOM 0 HD22 LEU A 14 11.331 -0.524 4.550 1.00 2.54 H new ATOM 0 HD23 LEU A 14 12.147 -1.106 6.021 1.00 2.54 H new ATOM 185 N CYS A 15 14.834 1.678 4.491 1.00 20.31 N ATOM 186 CA CYS A 15 15.869 2.318 3.689 1.00 40.33 C ATOM 187 C CYS A 15 15.267 2.981 2.453 1.00 61.33 C ATOM 188 O CYS A 15 14.269 2.510 1.906 1.00 21.22 O ATOM 189 CB CYS A 15 16.925 1.294 3.269 1.00 41.13 C ATOM 190 SG CYS A 15 17.965 0.694 4.639 1.00 70.23 S ATOM 0 H CYS A 15 14.215 1.061 3.965 1.00 20.31 H new ATOM 0 HA CYS A 15 16.342 3.088 4.299 1.00 40.33 H new ATOM 0 HB2 CYS A 15 16.426 0.443 2.806 1.00 41.13 H new ATOM 0 HB3 CYS A 15 17.566 1.740 2.509 1.00 41.13 H new ATOM 195 N CYS A 16 15.881 4.076 2.017 1.00 31.31 N ATOM 196 CA CYS A 16 15.407 4.804 0.846 1.00 2.03 C ATOM 197 C CYS A 16 15.966 4.194 -0.436 1.00 51.52 C ATOM 198 O CYS A 16 17.176 4.015 -0.575 1.00 33.55 O ATOM 199 CB CYS A 16 15.807 6.278 0.940 1.00 24.31 C ATOM 200 SG CYS A 16 14.815 7.386 -0.111 1.00 13.10 S ATOM 0 H CYS A 16 16.708 4.479 2.457 1.00 31.31 H new ATOM 0 HA CYS A 16 14.320 4.731 0.818 1.00 2.03 H new ATOM 0 HB2 CYS A 16 15.718 6.602 1.977 1.00 24.31 H new ATOM 0 HB3 CYS A 16 16.857 6.377 0.664 1.00 24.31 H new ATOM 205 N SER A 17 15.076 3.879 -1.372 1.00 13.24 N ATOM 206 CA SER A 17 15.479 3.287 -2.642 1.00 32.23 C ATOM 207 C SER A 17 15.946 4.362 -3.619 1.00 31.54 C ATOM 208 O SER A 17 15.774 5.556 -3.375 1.00 51.10 O ATOM 209 CB SER A 17 14.319 2.497 -3.251 1.00 71.11 C ATOM 210 OG SER A 17 13.409 3.357 -3.914 1.00 51.24 O ATOM 0 H SER A 17 14.071 4.024 -1.274 1.00 13.24 H new ATOM 0 HA SER A 17 16.311 2.609 -2.451 1.00 32.23 H new ATOM 0 HB2 SER A 17 14.706 1.760 -3.955 1.00 71.11 H new ATOM 0 HB3 SER A 17 13.799 1.946 -2.467 1.00 71.11 H new ATOM 0 HG SER A 17 12.678 2.828 -4.296 1.00 51.24 H new ATOM 216 N LYS A 18 16.538 3.928 -4.726 1.00 42.21 N ATOM 217 CA LYS A 18 17.030 4.851 -5.742 1.00 62.35 C ATOM 218 C LYS A 18 15.872 5.534 -6.463 1.00 4.20 C ATOM 219 O LYS A 18 16.075 6.475 -7.231 1.00 3.22 O ATOM 220 CB LYS A 18 17.907 4.108 -6.753 1.00 53.04 C ATOM 221 CG LYS A 18 17.178 2.998 -7.491 1.00 53.31 C ATOM 222 CD LYS A 18 18.028 2.421 -8.610 1.00 73.52 C ATOM 223 CE LYS A 18 17.167 1.824 -9.713 1.00 34.42 C ATOM 224 NZ LYS A 18 17.697 2.145 -11.066 1.00 43.25 N ATOM 0 H LYS A 18 16.689 2.943 -4.943 1.00 42.21 H new ATOM 0 HA LYS A 18 17.627 5.616 -5.245 1.00 62.35 H new ATOM 0 HB2 LYS A 18 18.294 4.822 -7.479 1.00 53.04 H new ATOM 0 HB3 LYS A 18 18.766 3.684 -6.233 1.00 53.04 H new ATOM 0 HG2 LYS A 18 16.912 2.207 -6.790 1.00 53.31 H new ATOM 0 HG3 LYS A 18 16.246 3.385 -7.903 1.00 53.31 H new ATOM 0 HD2 LYS A 18 18.663 3.203 -9.026 1.00 73.52 H new ATOM 0 HD3 LYS A 18 18.689 1.654 -8.207 1.00 73.52 H new ATOM 0 HE2 LYS A 18 17.118 0.742 -9.590 1.00 34.42 H new ATOM 0 HE3 LYS A 18 16.148 2.202 -9.623 1.00 34.42 H new ATOM 0 HZ1 LYS A 18 17.082 1.720 -11.789 1.00 43.25 H new ATOM 0 HZ2 LYS A 18 17.720 3.177 -11.194 1.00 43.25 H new ATOM 0 HZ3 LYS A 18 18.659 1.763 -11.162 1.00 43.25 H new ATOM 238 N TYR A 19 14.659 5.056 -6.210 1.00 3.35 N ATOM 239 CA TYR A 19 13.469 5.621 -6.835 1.00 3.11 C ATOM 240 C TYR A 19 12.750 6.569 -5.880 1.00 71.02 C ATOM 241 O TYR A 19 11.693 7.109 -6.203 1.00 13.02 O ATOM 242 CB TYR A 19 12.520 4.505 -7.275 1.00 23.03 C ATOM 243 CG TYR A 19 12.839 3.942 -8.641 1.00 43.55 C ATOM 244 CD1 TYR A 19 12.855 4.760 -9.765 1.00 20.13 C ATOM 245 CD2 TYR A 19 13.126 2.593 -8.809 1.00 51.22 C ATOM 246 CE1 TYR A 19 13.145 4.250 -11.015 1.00 61.13 C ATOM 247 CE2 TYR A 19 13.419 2.075 -10.056 1.00 34.32 C ATOM 248 CZ TYR A 19 13.426 2.907 -11.156 1.00 25.13 C ATOM 249 OH TYR A 19 13.717 2.395 -12.400 1.00 4.34 O ATOM 0 H TYR A 19 14.474 4.278 -5.576 1.00 3.35 H new ATOM 0 HA TYR A 19 13.784 6.187 -7.711 1.00 3.11 H new ATOM 0 HB2 TYR A 19 12.556 3.699 -6.542 1.00 23.03 H new ATOM 0 HB3 TYR A 19 11.499 4.888 -7.278 1.00 23.03 H new ATOM 0 HD1 TYR A 19 12.637 5.812 -9.659 1.00 20.13 H new ATOM 0 HD2 TYR A 19 13.120 1.938 -7.950 1.00 51.22 H new ATOM 0 HE1 TYR A 19 13.152 4.899 -11.878 1.00 61.13 H new ATOM 0 HE2 TYR A 19 13.641 1.024 -10.169 1.00 34.32 H new ATOM 0 HH TYR A 19 13.892 1.434 -12.325 1.00 4.34 H new ATOM 259 N GLY A 20 13.333 6.767 -4.702 1.00 31.44 N ATOM 260 CA GLY A 20 12.735 7.649 -3.717 1.00 41.51 C ATOM 261 C GLY A 20 11.693 6.950 -2.868 1.00 31.43 C ATOM 262 O GLY A 20 10.983 7.590 -2.092 1.00 34.52 O ATOM 0 H GLY A 20 14.209 6.332 -4.412 1.00 31.44 H new ATOM 0 HA2 GLY A 20 13.516 8.049 -3.071 1.00 41.51 H new ATOM 0 HA3 GLY A 20 12.276 8.497 -4.225 1.00 41.51 H new ATOM 266 N TYR A 21 11.599 5.633 -3.015 1.00 23.21 N ATOM 267 CA TYR A 21 10.633 4.846 -2.258 1.00 30.12 C ATOM 268 C TYR A 21 11.324 4.044 -1.159 1.00 45.14 C ATOM 269 O TYR A 21 12.384 3.456 -1.377 1.00 21.21 O ATOM 270 CB TYR A 21 9.870 3.903 -3.190 1.00 31.24 C ATOM 271 CG TYR A 21 9.070 4.619 -4.254 1.00 45.52 C ATOM 272 CD1 TYR A 21 9.697 5.184 -5.359 1.00 32.13 C ATOM 273 CD2 TYR A 21 7.689 4.733 -4.155 1.00 43.04 C ATOM 274 CE1 TYR A 21 8.971 5.840 -6.334 1.00 13.33 C ATOM 275 CE2 TYR A 21 6.955 5.386 -5.126 1.00 41.23 C ATOM 276 CZ TYR A 21 7.600 5.938 -6.213 1.00 42.32 C ATOM 277 OH TYR A 21 6.872 6.591 -7.182 1.00 5.03 O ATOM 0 H TYR A 21 12.180 5.088 -3.652 1.00 23.21 H new ATOM 0 HA TYR A 21 9.928 5.534 -1.791 1.00 30.12 H new ATOM 0 HB2 TYR A 21 10.579 3.230 -3.672 1.00 31.24 H new ATOM 0 HB3 TYR A 21 9.197 3.285 -2.596 1.00 31.24 H new ATOM 0 HD1 TYR A 21 10.770 5.109 -5.457 1.00 32.13 H new ATOM 0 HD2 TYR A 21 7.181 4.304 -3.304 1.00 43.04 H new ATOM 0 HE1 TYR A 21 9.473 6.274 -7.186 1.00 13.33 H new ATOM 0 HE2 TYR A 21 5.882 5.464 -5.035 1.00 41.23 H new ATOM 0 HH TYR A 21 5.921 6.570 -6.947 1.00 5.03 H new ATOM 287 N CYS A 22 10.716 4.025 0.022 1.00 64.00 N ATOM 288 CA CYS A 22 11.271 3.296 1.156 1.00 11.23 C ATOM 289 C CYS A 22 11.033 1.796 1.008 1.00 13.32 C ATOM 290 O CYS A 22 10.128 1.368 0.292 1.00 3.34 O ATOM 291 CB CYS A 22 10.651 3.796 2.463 1.00 73.23 C ATOM 292 SG CYS A 22 10.812 5.591 2.724 1.00 45.43 S ATOM 0 H CYS A 22 9.838 4.506 0.219 1.00 64.00 H new ATOM 0 HA CYS A 22 12.346 3.474 1.180 1.00 11.23 H new ATOM 0 HB2 CYS A 22 9.594 3.531 2.476 1.00 73.23 H new ATOM 0 HB3 CYS A 22 11.120 3.275 3.298 1.00 73.23 H new ATOM 0 HG CYS A 22 11.433 6.122 1.713 1.00 45.43 H new ATOM 297 N GLY A 23 11.852 1.002 1.691 1.00 12.13 N ATOM 298 CA GLY A 23 11.714 -0.441 1.623 1.00 41.13 C ATOM 299 C GLY A 23 12.858 -1.166 2.305 1.00 55.53 C ATOM 300 O GLY A 23 13.531 -0.603 3.168 1.00 43.24 O ATOM 0 H GLY A 23 12.609 1.332 2.290 1.00 12.13 H new ATOM 0 HA2 GLY A 23 10.773 -0.735 2.088 1.00 41.13 H new ATOM 0 HA3 GLY A 23 11.664 -0.749 0.579 1.00 41.13 H new ATOM 304 N SER A 24 13.076 -2.418 1.919 1.00 64.44 N ATOM 305 CA SER A 24 14.143 -3.223 2.503 1.00 71.21 C ATOM 306 C SER A 24 14.968 -3.903 1.415 1.00 63.40 C ATOM 307 O SER A 24 14.803 -3.624 0.228 1.00 11.14 O ATOM 308 CB SER A 24 13.558 -4.275 3.448 1.00 51.24 C ATOM 309 OG SER A 24 14.574 -4.881 4.227 1.00 31.33 O ATOM 0 H SER A 24 12.528 -2.898 1.204 1.00 64.44 H new ATOM 0 HA SER A 24 14.797 -2.560 3.069 1.00 71.21 H new ATOM 0 HB2 SER A 24 12.821 -3.810 4.103 1.00 51.24 H new ATOM 0 HB3 SER A 24 13.035 -5.037 2.870 1.00 51.24 H new ATOM 0 HG SER A 24 15.272 -4.222 4.424 1.00 31.33 H new ATOM 315 N GLY A 25 15.859 -4.799 1.830 1.00 62.33 N ATOM 316 CA GLY A 25 16.698 -5.506 0.879 1.00 20.05 C ATOM 317 C GLY A 25 18.005 -4.786 0.613 1.00 61.34 C ATOM 318 O GLY A 25 18.182 -3.668 1.093 1.00 21.13 O ATOM 0 H GLY A 25 16.015 -5.048 2.807 1.00 62.33 H new ATOM 0 HA2 GLY A 25 16.908 -6.506 1.258 1.00 20.05 H new ATOM 0 HA3 GLY A 25 16.156 -5.628 -0.059 1.00 20.05 H new ATOM 322 N PRO A 26 18.911 -5.446 -0.157 1.00 45.04 N ATOM 323 CA PRO A 26 20.198 -4.850 -0.475 1.00 22.31 C ATOM 324 C PRO A 26 20.049 -3.753 -1.530 1.00 52.24 C ATOM 325 O PRO A 26 20.883 -2.858 -1.663 1.00 52.25 O ATOM 326 CB PRO A 26 21.064 -6.009 -0.942 1.00 32.33 C ATOM 327 CG PRO A 26 20.101 -7.126 -1.310 1.00 61.45 C ATOM 328 CD PRO A 26 18.736 -6.771 -0.744 1.00 21.42 C ATOM 0 HA PRO A 26 20.652 -4.350 0.380 1.00 22.31 H new ATOM 0 HB2 PRO A 26 21.674 -5.721 -1.798 1.00 32.33 H new ATOM 0 HB3 PRO A 26 21.749 -6.327 -0.156 1.00 32.33 H new ATOM 0 HG2 PRO A 26 20.047 -7.242 -2.392 1.00 61.45 H new ATOM 0 HG3 PRO A 26 20.447 -8.077 -0.905 1.00 61.45 H new ATOM 0 HD2 PRO A 26 17.974 -6.761 -1.524 1.00 21.42 H new ATOM 0 HD3 PRO A 26 18.417 -7.497 0.004 1.00 21.42 H new ATOM 336 N ALA A 27 18.958 -3.843 -2.284 1.00 14.23 N ATOM 337 CA ALA A 27 18.671 -2.872 -3.332 1.00 52.40 C ATOM 338 C ALA A 27 18.084 -1.591 -2.748 1.00 40.23 C ATOM 339 O ALA A 27 17.851 -0.619 -3.468 1.00 21.14 O ATOM 340 CB ALA A 27 17.721 -3.469 -4.360 1.00 20.14 C ATOM 0 H ALA A 27 18.258 -4.579 -2.188 1.00 14.23 H new ATOM 0 HA ALA A 27 19.610 -2.619 -3.825 1.00 52.40 H new ATOM 0 HB1 ALA A 27 17.516 -2.732 -5.137 1.00 20.14 H new ATOM 0 HB2 ALA A 27 18.178 -4.351 -4.808 1.00 20.14 H new ATOM 0 HB3 ALA A 27 16.788 -3.752 -3.872 1.00 20.14 H new ATOM 346 N TYR A 28 17.847 -1.597 -1.441 1.00 54.44 N ATOM 347 CA TYR A 28 17.284 -0.436 -0.762 1.00 13.12 C ATOM 348 C TYR A 28 18.257 0.112 0.277 1.00 1.04 C ATOM 349 O TYR A 28 18.402 1.325 0.431 1.00 44.22 O ATOM 350 CB TYR A 28 15.959 -0.804 -0.092 1.00 12.13 C ATOM 351 CG TYR A 28 14.808 -0.946 -1.062 1.00 42.54 C ATOM 352 CD1 TYR A 28 14.848 -1.887 -2.084 1.00 55.40 C ATOM 353 CD2 TYR A 28 13.682 -0.138 -0.959 1.00 4.02 C ATOM 354 CE1 TYR A 28 13.799 -2.019 -2.974 1.00 30.23 C ATOM 355 CE2 TYR A 28 12.629 -0.265 -1.843 1.00 13.40 C ATOM 356 CZ TYR A 28 12.692 -1.206 -2.849 1.00 33.43 C ATOM 357 OH TYR A 28 11.645 -1.335 -3.732 1.00 53.44 O ATOM 0 H TYR A 28 18.036 -2.392 -0.831 1.00 54.44 H new ATOM 0 HA TYR A 28 17.104 0.338 -1.508 1.00 13.12 H new ATOM 0 HB2 TYR A 28 16.084 -1.741 0.450 1.00 12.13 H new ATOM 0 HB3 TYR A 28 15.710 -0.040 0.645 1.00 12.13 H new ATOM 0 HD1 TYR A 28 15.713 -2.526 -2.184 1.00 55.40 H new ATOM 0 HD2 TYR A 28 13.630 0.602 -0.174 1.00 4.02 H new ATOM 0 HE1 TYR A 28 13.846 -2.755 -3.763 1.00 30.23 H new ATOM 0 HE2 TYR A 28 11.760 0.370 -1.747 1.00 13.40 H new ATOM 0 HH TYR A 28 10.944 -0.689 -3.505 1.00 53.44 H new ATOM 367 N CYS A 29 18.923 -0.791 0.989 1.00 32.31 N ATOM 368 CA CYS A 29 19.883 -0.401 2.014 1.00 23.52 C ATOM 369 C CYS A 29 21.301 -0.377 1.450 1.00 30.12 C ATOM 370 O CYS A 29 22.174 0.319 1.966 1.00 11.34 O ATOM 371 CB CYS A 29 19.812 -1.363 3.202 1.00 74.20 C ATOM 372 SG CYS A 29 18.285 -1.219 4.185 1.00 54.43 S ATOM 0 H CYS A 29 18.815 -1.799 0.874 1.00 32.31 H new ATOM 0 HA CYS A 29 19.627 0.603 2.352 1.00 23.52 H new ATOM 0 HB2 CYS A 29 19.899 -2.385 2.834 1.00 74.20 H new ATOM 0 HB3 CYS A 29 20.668 -1.184 3.852 1.00 74.20 H new ATOM 377 N GLY A 30 21.522 -1.143 0.386 1.00 21.21 N ATOM 378 CA GLY A 30 22.835 -1.195 -0.231 1.00 33.13 C ATOM 379 C GLY A 30 23.090 -0.018 -1.151 1.00 75.14 C ATOM 380 O GLY A 30 22.998 -0.145 -2.372 1.00 60.42 O ATOM 0 H GLY A 30 20.816 -1.728 -0.060 1.00 21.21 H new ATOM 0 HA2 GLY A 30 23.598 -1.216 0.547 1.00 33.13 H new ATOM 0 HA3 GLY A 30 22.931 -2.122 -0.797 1.00 33.13 H new