USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 123 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 8 THR OG1 : rot 47:sc= 0.0434 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.125 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -1.381 -0.175 -4.266 1.00 0.00 N ATOM 75 CA GLU A 7 -2.506 -1.087 -4.393 1.00 0.00 C ATOM 76 C GLU A 7 -3.502 -0.888 -3.256 1.00 0.00 C ATOM 77 O GLU A 7 -3.126 -0.578 -2.122 1.00 0.00 O ATOM 78 CB GLU A 7 -2.033 -2.550 -4.429 1.00 0.00 C ATOM 79 CG GLU A 7 -1.209 -2.975 -3.217 1.00 0.00 C ATOM 80 CD GLU A 7 0.230 -2.493 -3.277 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.051 -3.137 -3.957 1.00 0.00 O ATOM 82 OE2 GLU A 7 0.527 -1.448 -2.663 1.00 0.00 O ATOM 0 HA GLU A 7 -3.004 -0.862 -5.336 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.905 -3.199 -4.506 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.439 -2.705 -5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.678 -2.588 -2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.219 -4.062 -3.141 1.00 0.00 H new ATOM 89 N THR A 8 -4.773 -1.058 -3.569 1.00 0.00 N ATOM 90 CA THR A 8 -5.827 -0.898 -2.592 1.00 0.00 C ATOM 91 C THR A 8 -5.789 -2.013 -1.552 1.00 0.00 C ATOM 92 O THR A 8 -5.802 -3.197 -1.890 1.00 0.00 O ATOM 93 CB THR A 8 -7.196 -0.885 -3.279 1.00 0.00 C ATOM 94 OG1 THR A 8 -7.244 -1.917 -4.274 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.474 0.466 -3.923 1.00 0.00 C ATOM 0 H THR A 8 -5.100 -1.309 -4.502 1.00 0.00 H new ATOM 0 HA THR A 8 -5.667 0.054 -2.086 1.00 0.00 H new ATOM 0 HB THR A 8 -7.961 -1.065 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.899 -2.753 -3.895 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.452 0.446 -4.403 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.461 1.243 -3.159 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.708 0.678 -4.669 1.00 0.00 H new ATOM 103 N CYS A 9 -5.754 -1.623 -0.291 1.00 0.00 N ATOM 104 CA CYS A 9 -5.720 -2.572 0.817 1.00 0.00 C ATOM 105 C CYS A 9 -7.131 -2.986 1.209 1.00 0.00 C ATOM 106 O CYS A 9 -7.491 -2.993 2.388 1.00 0.00 O ATOM 107 CB CYS A 9 -5.020 -1.943 2.013 1.00 0.00 C ATOM 108 SG CYS A 9 -4.684 -3.087 3.390 1.00 0.00 S ATOM 0 H CYS A 9 -5.748 -0.645 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.171 -3.458 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.076 -1.512 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.632 -1.121 2.383 1.00 0.00 H new ATOM 113 N VAL A 10 -7.933 -3.326 0.221 1.00 0.00 N ATOM 114 CA VAL A 10 -9.307 -3.738 0.468 1.00 0.00 C ATOM 115 C VAL A 10 -9.335 -5.167 1.011 1.00 0.00 C ATOM 116 O VAL A 10 -9.748 -6.105 0.331 1.00 0.00 O ATOM 117 CB VAL A 10 -10.179 -3.635 -0.804 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.651 -3.845 -0.471 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.976 -2.290 -1.487 1.00 0.00 C ATOM 0 H VAL A 10 -7.661 -3.326 -0.762 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.727 -3.058 1.209 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.868 -4.422 -1.491 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.245 -3.768 -1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.787 -4.833 -0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.976 -3.084 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.599 -2.238 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.255 -1.489 -0.803 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.929 -2.179 -1.768 1.00 0.00 H new ATOM 129 N GLY A 11 -8.861 -5.322 2.239 1.00 0.00 N ATOM 130 CA GLY A 11 -8.810 -6.624 2.866 1.00 0.00 C ATOM 131 C GLY A 11 -7.895 -6.633 4.072 1.00 0.00 C ATOM 132 O GLY A 11 -7.998 -7.503 4.933 1.00 0.00 O ATOM 0 H GLY A 11 -8.508 -4.559 2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.814 -6.921 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.465 -7.362 2.142 1.00 0.00 H new ATOM 136 N GLY A 12 -6.991 -5.661 4.126 1.00 0.00 N ATOM 137 CA GLY A 12 -6.054 -5.577 5.229 1.00 0.00 C ATOM 138 C GLY A 12 -4.768 -6.312 4.924 1.00 0.00 C ATOM 139 O GLY A 12 -4.231 -7.025 5.769 1.00 0.00 O ATOM 0 H GLY A 12 -6.891 -4.928 3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.834 -4.531 5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.509 -5.996 6.127 1.00 0.00 H new ATOM 143 N THR A 13 -4.278 -6.137 3.707 1.00 0.00 N ATOM 144 CA THR A 13 -3.057 -6.779 3.273 1.00 0.00 C ATOM 145 C THR A 13 -2.372 -5.945 2.201 1.00 0.00 C ATOM 146 O THR A 13 -3.025 -5.179 1.486 1.00 0.00 O ATOM 147 CB THR A 13 -3.330 -8.201 2.747 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.101 -8.867 2.434 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.228 -8.175 1.516 1.00 0.00 C ATOM 0 H THR A 13 -4.716 -5.548 2.999 1.00 0.00 H new ATOM 0 HA THR A 13 -2.396 -6.859 4.136 1.00 0.00 H new ATOM 0 HB THR A 13 -3.844 -8.749 3.537 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.293 -9.769 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.401 -9.194 1.170 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.181 -7.712 1.771 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.745 -7.601 0.725 1.00 0.00 H new ATOM 157 N CYS A 14 -1.067 -6.102 2.094 1.00 0.00 N ATOM 158 CA CYS A 14 -0.282 -5.373 1.109 1.00 0.00 C ATOM 159 C CYS A 14 0.630 -6.327 0.354 1.00 0.00 C ATOM 160 O CYS A 14 1.230 -7.224 0.946 1.00 0.00 O ATOM 161 CB CYS A 14 0.536 -4.271 1.786 1.00 0.00 C ATOM 162 SG CYS A 14 -0.480 -2.956 2.535 1.00 0.00 S ATOM 0 H CYS A 14 -0.521 -6.733 2.681 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.962 -4.906 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.162 -4.718 2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.206 -3.825 1.051 1.00 0.00 H new ATOM 167 N ASN A 15 0.703 -6.141 -0.959 1.00 0.00 N ATOM 168 CA ASN A 15 1.517 -6.992 -1.822 1.00 0.00 C ATOM 169 C ASN A 15 3.009 -6.829 -1.546 1.00 0.00 C ATOM 170 O ASN A 15 3.705 -7.805 -1.268 1.00 0.00 O ATOM 171 CB ASN A 15 1.223 -6.671 -3.290 1.00 0.00 C ATOM 172 CG ASN A 15 2.111 -7.442 -4.251 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.080 -8.670 -4.301 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.906 -6.720 -5.027 1.00 0.00 N ATOM 0 H ASN A 15 0.204 -5.402 -1.454 1.00 0.00 H new ATOM 0 HA ASN A 15 1.254 -8.028 -1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.179 -6.899 -3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.357 -5.602 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.522 -7.182 -5.696 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.902 -5.703 -4.955 1.00 0.00 H new ATOM 181 N THR A 16 3.503 -5.602 -1.645 1.00 0.00 N ATOM 182 CA THR A 16 4.918 -5.340 -1.429 1.00 0.00 C ATOM 183 C THR A 16 5.266 -5.249 0.062 1.00 0.00 C ATOM 184 O THR A 16 4.806 -4.346 0.786 1.00 0.00 O ATOM 185 CB THR A 16 5.352 -4.053 -2.146 1.00 0.00 C ATOM 186 OG1 THR A 16 4.768 -4.011 -3.459 1.00 0.00 O ATOM 187 CG2 THR A 16 6.866 -3.979 -2.264 1.00 0.00 C ATOM 0 H THR A 16 2.948 -4.777 -1.872 1.00 0.00 H new ATOM 0 HA THR A 16 5.463 -6.185 -1.849 1.00 0.00 H new ATOM 0 HB THR A 16 5.008 -3.201 -1.559 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.045 -3.188 -3.914 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.147 -3.058 -2.775 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.310 -3.991 -1.268 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.229 -4.835 -2.833 1.00 0.00 H new ATOM 195 N PRO A 17 6.106 -6.185 0.540 1.00 0.00 N ATOM 196 CA PRO A 17 6.537 -6.215 1.935 1.00 0.00 C ATOM 197 C PRO A 17 7.271 -4.940 2.300 1.00 0.00 C ATOM 198 O PRO A 17 8.215 -4.533 1.624 1.00 0.00 O ATOM 199 CB PRO A 17 7.471 -7.427 2.015 1.00 0.00 C ATOM 200 CG PRO A 17 7.148 -8.248 0.812 1.00 0.00 C ATOM 201 CD PRO A 17 6.709 -7.274 -0.244 1.00 0.00 C ATOM 0 HA PRO A 17 5.700 -6.289 2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.517 -7.119 2.013 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.307 -7.991 2.933 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.017 -8.817 0.482 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.360 -8.969 1.031 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.549 -6.923 -0.843 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.992 -7.721 -0.932 1.00 0.00 H new ATOM 209 N GLY A 18 6.805 -4.298 3.351 1.00 0.00 N ATOM 210 CA GLY A 18 7.395 -3.055 3.772 1.00 0.00 C ATOM 211 C GLY A 18 6.375 -1.949 3.728 1.00 0.00 C ATOM 212 O GLY A 18 6.516 -0.934 4.407 1.00 0.00 O ATOM 0 H GLY A 18 6.024 -4.618 3.923 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.788 -3.156 4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.237 -2.808 3.126 1.00 0.00 H new ATOM 216 N CYS A 19 5.335 -2.148 2.925 1.00 0.00 N ATOM 217 CA CYS A 19 4.285 -1.148 2.811 1.00 0.00 C ATOM 218 C CYS A 19 3.204 -1.373 3.858 1.00 0.00 C ATOM 219 O CYS A 19 2.746 -2.499 4.066 1.00 0.00 O ATOM 220 CB CYS A 19 3.681 -1.162 1.413 1.00 0.00 C ATOM 221 SG CYS A 19 4.846 -0.659 0.109 1.00 0.00 S ATOM 0 H CYS A 19 5.199 -2.981 2.352 1.00 0.00 H new ATOM 0 HA CYS A 19 4.731 -0.169 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.316 -2.165 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.818 -0.497 1.393 1.00 0.00 H new ATOM 0 HG CYS A 19 4.250 -0.702 -1.046 1.00 0.00 H new ATOM 226 N THR A 20 2.807 -0.295 4.514 1.00 0.00 N ATOM 227 CA THR A 20 1.787 -0.347 5.542 1.00 0.00 C ATOM 228 C THR A 20 0.403 -0.164 4.929 1.00 0.00 C ATOM 229 O THR A 20 0.236 0.568 3.948 1.00 0.00 O ATOM 230 CB THR A 20 2.020 0.748 6.599 1.00 0.00 C ATOM 231 OG1 THR A 20 3.422 0.860 6.878 1.00 0.00 O ATOM 232 CG2 THR A 20 1.272 0.437 7.888 1.00 0.00 C ATOM 0 H THR A 20 3.184 0.638 4.347 1.00 0.00 H new ATOM 0 HA THR A 20 1.846 -1.324 6.021 1.00 0.00 H new ATOM 0 HB THR A 20 1.643 1.690 6.200 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.567 1.559 7.550 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.456 1.228 8.615 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.203 0.374 7.682 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.621 -0.514 8.290 1.00 0.00 H new ATOM 240 N CYS A 21 -0.582 -0.827 5.507 1.00 0.00 N ATOM 241 CA CYS A 21 -1.945 -0.728 5.021 1.00 0.00 C ATOM 242 C CYS A 21 -2.600 0.553 5.527 1.00 0.00 C ATOM 243 O CYS A 21 -3.025 0.636 6.678 1.00 0.00 O ATOM 244 CB CYS A 21 -2.760 -1.951 5.457 1.00 0.00 C ATOM 245 SG CYS A 21 -4.530 -1.877 5.012 1.00 0.00 S ATOM 0 H CYS A 21 -0.463 -1.440 6.314 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.920 -0.698 3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.322 -2.843 5.008 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.674 -2.063 6.538 1.00 0.00 H new ATOM 250 N SER A 22 -2.703 1.531 4.646 1.00 0.00 N ATOM 251 CA SER A 22 -3.333 2.793 4.967 1.00 0.00 C ATOM 252 C SER A 22 -4.705 2.790 4.325 1.00 0.00 C ATOM 253 O SER A 22 -4.997 3.588 3.434 1.00 0.00 O ATOM 254 CB SER A 22 -2.485 3.969 4.474 1.00 0.00 C ATOM 255 OG SER A 22 -1.208 3.965 5.096 1.00 0.00 O ATOM 0 H SER A 22 -2.352 1.471 3.690 1.00 0.00 H new ATOM 0 HA SER A 22 -3.426 2.912 6.046 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.368 3.910 3.392 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.996 4.907 4.689 1.00 0.00 H new ATOM 0 HG SER A 22 -0.681 4.723 4.766 1.00 0.00 H new ATOM 261 N TRP A 23 -5.497 1.813 4.768 1.00 0.00 N ATOM 262 CA TRP A 23 -6.852 1.556 4.274 1.00 0.00 C ATOM 263 C TRP A 23 -7.541 2.819 3.757 1.00 0.00 C ATOM 264 O TRP A 23 -7.558 3.855 4.422 1.00 0.00 O ATOM 265 CB TRP A 23 -7.695 0.928 5.386 1.00 0.00 C ATOM 266 CG TRP A 23 -8.895 0.182 4.880 1.00 0.00 C ATOM 267 CD1 TRP A 23 -8.919 -1.090 4.387 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.238 0.669 4.800 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.199 -1.428 4.018 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.027 -0.364 4.261 1.00 0.00 C ATOM 271 CE3 TRP A 23 -10.851 1.878 5.138 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.396 -0.225 4.052 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.210 2.017 4.928 1.00 0.00 C ATOM 274 CH2 TRP A 23 -12.969 0.970 4.391 1.00 0.00 C ATOM 0 H TRP A 23 -5.208 1.162 5.498 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.763 0.870 3.432 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.070 0.246 5.963 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.025 1.712 6.067 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.058 -1.736 4.300 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.486 -2.325 3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.273 2.689 5.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.984 -1.031 3.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.694 2.948 5.182 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.030 1.109 4.241 1.00 0.00 H new ATOM 285 N PRO A 24 -8.106 2.742 2.545 1.00 0.00 N ATOM 286 CA PRO A 24 -8.104 1.528 1.741 1.00 0.00 C ATOM 287 C PRO A 24 -6.947 1.433 0.733 1.00 0.00 C ATOM 288 O PRO A 24 -7.119 0.861 -0.342 1.00 0.00 O ATOM 289 CB PRO A 24 -9.434 1.649 1.002 1.00 0.00 C ATOM 290 CG PRO A 24 -9.635 3.121 0.805 1.00 0.00 C ATOM 291 CD PRO A 24 -8.820 3.832 1.864 1.00 0.00 C ATOM 0 HA PRO A 24 -7.978 0.637 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.405 1.123 0.048 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.248 1.213 1.581 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.315 3.422 -0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.690 3.380 0.894 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.128 4.549 1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.456 4.386 2.554 1.00 0.00 H new ATOM 299 N VAL A 25 -5.774 1.975 1.061 1.00 0.00 N ATOM 300 CA VAL A 25 -4.636 1.915 0.135 1.00 0.00 C ATOM 301 C VAL A 25 -3.313 1.615 0.843 1.00 0.00 C ATOM 302 O VAL A 25 -3.023 2.149 1.908 1.00 0.00 O ATOM 303 CB VAL A 25 -4.481 3.229 -0.674 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.594 3.373 -1.699 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.448 4.438 0.250 1.00 0.00 C ATOM 0 H VAL A 25 -5.585 2.452 1.942 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.861 1.093 -0.544 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.531 3.180 -1.206 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.461 4.303 -2.252 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.563 2.531 -2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.558 3.388 -1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.339 5.346 -0.343 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.376 4.486 0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.606 4.349 0.936 1.00 0.00 H new ATOM 315 N CYS A 26 -2.503 0.764 0.232 1.00 0.00 N ATOM 316 CA CYS A 26 -1.201 0.416 0.786 1.00 0.00 C ATOM 317 C CYS A 26 -0.173 1.482 0.431 1.00 0.00 C ATOM 318 O CYS A 26 -0.126 1.953 -0.705 1.00 0.00 O ATOM 319 CB CYS A 26 -0.744 -0.950 0.281 1.00 0.00 C ATOM 320 SG CYS A 26 -1.667 -2.341 1.007 1.00 0.00 S ATOM 0 H CYS A 26 -2.724 0.300 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.294 0.366 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.850 -0.981 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.316 -1.074 0.502 1.00 0.00 H new ATOM 325 N THR A 27 0.640 1.872 1.398 1.00 0.00 N ATOM 326 CA THR A 27 1.656 2.887 1.173 1.00 0.00 C ATOM 327 C THR A 27 2.847 2.653 2.100 1.00 0.00 C ATOM 328 O THR A 27 2.689 2.130 3.201 1.00 0.00 O ATOM 329 CB THR A 27 1.091 4.308 1.401 1.00 0.00 C ATOM 330 OG1 THR A 27 -0.167 4.448 0.730 1.00 0.00 O ATOM 331 CG2 THR A 27 2.051 5.372 0.886 1.00 0.00 C ATOM 0 H THR A 27 0.616 1.501 2.348 1.00 0.00 H new ATOM 0 HA THR A 27 1.981 2.810 0.135 1.00 0.00 H new ATOM 0 HB THR A 27 0.959 4.446 2.474 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.519 5.350 0.880 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.626 6.361 1.060 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.003 5.288 1.411 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.212 5.230 -0.183 1.00 0.00 H new