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 180:sc= 0.0592 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00344 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 107:sc= 1.21 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 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -1.078 -1.121 -3.927 1.00 0.00 N ATOM 75 CA GLU A 7 -2.009 -2.236 -3.867 1.00 0.00 C ATOM 76 C GLU A 7 -3.213 -1.843 -3.031 1.00 0.00 C ATOM 77 O GLU A 7 -3.071 -1.178 -2.004 1.00 0.00 O ATOM 78 CB GLU A 7 -1.351 -3.483 -3.260 1.00 0.00 C ATOM 79 CG GLU A 7 -0.005 -3.843 -3.873 1.00 0.00 C ATOM 80 CD GLU A 7 1.112 -2.949 -3.376 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.454 -3.029 -2.178 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.625 -2.140 -4.174 1.00 0.00 O ATOM 0 HA GLU A 7 -2.319 -2.476 -4.884 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.219 -3.325 -2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.028 -4.329 -3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.232 -4.881 -3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.071 -3.768 -4.958 1.00 0.00 H new ATOM 89 N THR A 8 -4.395 -2.246 -3.457 1.00 0.00 N ATOM 90 CA THR A 8 -5.591 -1.926 -2.719 1.00 0.00 C ATOM 91 C THR A 8 -5.694 -2.789 -1.470 1.00 0.00 C ATOM 92 O THR A 8 -5.683 -4.017 -1.536 1.00 0.00 O ATOM 93 CB THR A 8 -6.844 -2.102 -3.582 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.703 -3.256 -4.421 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.094 -0.868 -4.436 1.00 0.00 C ATOM 0 H THR A 8 -4.547 -2.792 -4.305 1.00 0.00 H new ATOM 0 HA THR A 8 -5.526 -0.879 -2.424 1.00 0.00 H new ATOM 0 HB THR A 8 -7.699 -2.240 -2.920 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.509 -3.363 -4.968 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.989 -1.018 -5.039 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.233 -0.001 -3.790 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.239 -0.699 -5.091 1.00 0.00 H new ATOM 103 N CYS A 9 -5.798 -2.134 -0.331 1.00 0.00 N ATOM 104 CA CYS A 9 -5.900 -2.826 0.945 1.00 0.00 C ATOM 105 C CYS A 9 -7.362 -3.004 1.322 1.00 0.00 C ATOM 106 O CYS A 9 -7.730 -2.941 2.492 1.00 0.00 O ATOM 107 CB CYS A 9 -5.172 -2.033 2.026 1.00 0.00 C ATOM 108 SG CYS A 9 -4.940 -2.927 3.600 1.00 0.00 S ATOM 0 H CYS A 9 -5.814 -1.117 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.436 -3.808 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.195 -1.737 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.729 -1.117 2.223 1.00 0.00 H new ATOM 113 N VAL A 10 -8.194 -3.222 0.320 1.00 0.00 N ATOM 114 CA VAL A 10 -9.618 -3.401 0.545 1.00 0.00 C ATOM 115 C VAL A 10 -9.866 -4.634 1.404 1.00 0.00 C ATOM 116 O VAL A 10 -10.703 -4.622 2.304 1.00 0.00 O ATOM 117 CB VAL A 10 -10.395 -3.524 -0.784 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.893 -3.616 -0.532 1.00 0.00 C ATOM 119 CG2 VAL A 10 -10.077 -2.351 -1.701 1.00 0.00 C ATOM 0 H VAL A 10 -7.909 -3.279 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.981 -2.516 1.067 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.078 -4.443 -1.277 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.417 -3.702 -1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -12.106 -4.493 0.080 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.230 -2.720 -0.012 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.634 -2.456 -2.632 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.360 -1.419 -1.211 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.009 -2.337 -1.917 1.00 0.00 H new ATOM 129 N GLY A 11 -9.116 -5.687 1.124 1.00 0.00 N ATOM 130 CA GLY A 11 -9.246 -6.917 1.877 1.00 0.00 C ATOM 131 C GLY A 11 -8.275 -6.994 3.043 1.00 0.00 C ATOM 132 O GLY A 11 -7.937 -8.087 3.496 1.00 0.00 O ATOM 0 H GLY A 11 -8.415 -5.712 0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.266 -7.003 2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.078 -7.765 1.213 1.00 0.00 H new ATOM 136 N GLY A 12 -7.839 -5.834 3.530 1.00 0.00 N ATOM 137 CA GLY A 12 -6.916 -5.784 4.654 1.00 0.00 C ATOM 138 C GLY A 12 -5.610 -6.512 4.391 1.00 0.00 C ATOM 139 O GLY A 12 -5.154 -7.298 5.222 1.00 0.00 O ATOM 0 H GLY A 12 -8.110 -4.922 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.702 -4.742 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.397 -6.220 5.530 1.00 0.00 H new ATOM 143 N THR A 13 -5.005 -6.258 3.240 1.00 0.00 N ATOM 144 CA THR A 13 -3.753 -6.902 2.889 1.00 0.00 C ATOM 145 C THR A 13 -2.920 -6.012 1.974 1.00 0.00 C ATOM 146 O THR A 13 -3.453 -5.147 1.278 1.00 0.00 O ATOM 147 CB THR A 13 -3.996 -8.267 2.217 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.750 -8.940 1.986 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.748 -8.113 0.899 1.00 0.00 C ATOM 0 H THR A 13 -5.362 -5.612 2.536 1.00 0.00 H new ATOM 0 HA THR A 13 -3.201 -7.067 3.814 1.00 0.00 H new ATOM 0 HB THR A 13 -4.609 -8.862 2.894 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.920 -9.806 1.560 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.903 -9.095 0.452 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.714 -7.642 1.084 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.166 -7.492 0.218 1.00 0.00 H new ATOM 157 N CYS A 14 -1.615 -6.239 1.989 1.00 0.00 N ATOM 158 CA CYS A 14 -0.681 -5.472 1.168 1.00 0.00 C ATOM 159 C CYS A 14 0.290 -6.391 0.460 1.00 0.00 C ATOM 160 O CYS A 14 0.573 -6.228 -0.725 1.00 0.00 O ATOM 161 CB CYS A 14 0.093 -4.469 2.024 1.00 0.00 C ATOM 162 SG CYS A 14 -0.938 -3.153 2.733 1.00 0.00 S ATOM 0 H CYS A 14 -1.173 -6.955 2.566 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.261 -4.929 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.589 -5.004 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.876 -4.015 1.416 1.00 0.00 H new ATOM 167 N ASN A 15 0.789 -7.357 1.216 1.00 0.00 N ATOM 168 CA ASN A 15 1.748 -8.360 0.734 1.00 0.00 C ATOM 169 C ASN A 15 3.144 -7.766 0.547 1.00 0.00 C ATOM 170 O ASN A 15 4.129 -8.368 0.966 1.00 0.00 O ATOM 171 CB ASN A 15 1.276 -9.010 -0.575 1.00 0.00 C ATOM 172 CG ASN A 15 -0.070 -9.695 -0.438 1.00 0.00 C ATOM 173 OD1 ASN A 15 -0.230 -10.634 0.338 1.00 0.00 O ATOM 174 ND2 ASN A 15 -1.051 -9.220 -1.190 1.00 0.00 N ATOM 0 H ASN A 15 0.540 -7.475 2.198 1.00 0.00 H new ATOM 0 HA ASN A 15 1.804 -9.131 1.503 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.214 -8.248 -1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.018 -9.739 -0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.981 -9.636 -1.137 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.877 -8.438 -1.822 1.00 0.00 H new ATOM 181 N THR A 16 3.225 -6.601 -0.091 1.00 0.00 N ATOM 182 CA THR A 16 4.502 -5.939 -0.347 1.00 0.00 C ATOM 183 C THR A 16 5.215 -5.551 0.954 1.00 0.00 C ATOM 184 O THR A 16 4.782 -4.645 1.687 1.00 0.00 O ATOM 185 CB THR A 16 4.295 -4.685 -1.209 1.00 0.00 C ATOM 186 OG1 THR A 16 3.297 -4.950 -2.204 1.00 0.00 O ATOM 187 CG2 THR A 16 5.594 -4.278 -1.889 1.00 0.00 C ATOM 0 H THR A 16 2.414 -6.092 -0.443 1.00 0.00 H new ATOM 0 HA THR A 16 5.131 -6.651 -0.881 1.00 0.00 H new ATOM 0 HB THR A 16 3.970 -3.869 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.471 -4.476 -1.973 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.424 -3.388 -2.494 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.349 -4.064 -1.133 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.940 -5.090 -2.528 1.00 0.00 H new ATOM 195 N PRO A 17 6.335 -6.231 1.254 1.00 0.00 N ATOM 196 CA PRO A 17 7.115 -5.967 2.457 1.00 0.00 C ATOM 197 C PRO A 17 7.658 -4.553 2.482 1.00 0.00 C ATOM 198 O PRO A 17 8.218 -4.067 1.500 1.00 0.00 O ATOM 199 CB PRO A 17 8.255 -6.991 2.398 1.00 0.00 C ATOM 200 CG PRO A 17 8.329 -7.406 0.967 1.00 0.00 C ATOM 201 CD PRO A 17 6.928 -7.303 0.436 1.00 0.00 C ATOM 0 HA PRO A 17 6.511 -6.057 3.360 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.196 -6.553 2.731 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.053 -7.844 3.046 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.007 -6.761 0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.708 -8.424 0.874 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.917 -7.053 -0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.385 -8.242 0.548 1.00 0.00 H new ATOM 209 N GLY A 18 7.470 -3.893 3.606 1.00 0.00 N ATOM 210 CA GLY A 18 7.924 -2.536 3.737 1.00 0.00 C ATOM 211 C GLY A 18 6.789 -1.554 3.585 1.00 0.00 C ATOM 212 O GLY A 18 6.878 -0.423 4.069 1.00 0.00 O ATOM 0 H GLY A 18 7.009 -4.275 4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.394 -2.401 4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.686 -2.332 2.984 1.00 0.00 H new ATOM 216 N CYS A 19 5.716 -1.972 2.920 1.00 0.00 N ATOM 217 CA CYS A 19 4.576 -1.086 2.734 1.00 0.00 C ATOM 218 C CYS A 19 3.478 -1.362 3.754 1.00 0.00 C ATOM 219 O CYS A 19 3.134 -2.511 4.029 1.00 0.00 O ATOM 220 CB CYS A 19 4.051 -1.160 1.300 1.00 0.00 C ATOM 221 SG CYS A 19 5.006 -0.118 0.145 1.00 0.00 S ATOM 0 H CYS A 19 5.614 -2.900 2.509 1.00 0.00 H new ATOM 0 HA CYS A 19 4.918 -0.065 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.082 -2.195 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.006 -0.850 1.284 1.00 0.00 H new ATOM 0 HG CYS A 19 4.510 -0.229 -1.051 1.00 0.00 H new ATOM 226 N THR A 20 2.954 -0.289 4.324 1.00 0.00 N ATOM 227 CA THR A 20 1.910 -0.364 5.331 1.00 0.00 C ATOM 228 C THR A 20 0.538 -0.109 4.710 1.00 0.00 C ATOM 229 O THR A 20 0.415 0.632 3.733 1.00 0.00 O ATOM 230 CB THR A 20 2.171 0.667 6.444 1.00 0.00 C ATOM 231 OG1 THR A 20 3.573 0.697 6.748 1.00 0.00 O ATOM 232 CG2 THR A 20 1.390 0.326 7.707 1.00 0.00 C ATOM 0 H THR A 20 3.243 0.663 4.099 1.00 0.00 H new ATOM 0 HA THR A 20 1.921 -1.367 5.757 1.00 0.00 H new ATOM 0 HB THR A 20 1.841 1.643 6.088 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.740 1.354 7.455 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.595 1.072 8.474 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.323 0.319 7.484 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.692 -0.657 8.067 1.00 0.00 H new ATOM 240 N CYS A 21 -0.486 -0.722 5.280 1.00 0.00 N ATOM 241 CA CYS A 21 -1.841 -0.556 4.784 1.00 0.00 C ATOM 242 C CYS A 21 -2.417 0.792 5.203 1.00 0.00 C ATOM 243 O CYS A 21 -2.469 1.116 6.388 1.00 0.00 O ATOM 244 CB CYS A 21 -2.739 -1.686 5.300 1.00 0.00 C ATOM 245 SG CYS A 21 -4.514 -1.460 4.937 1.00 0.00 S ATOM 0 H CYS A 21 -0.404 -1.340 6.088 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.806 -0.593 3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.407 -2.627 4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.609 -1.774 6.379 1.00 0.00 H new ATOM 250 N SER A 22 -2.869 1.552 4.222 1.00 0.00 N ATOM 251 CA SER A 22 -3.477 2.844 4.457 1.00 0.00 C ATOM 252 C SER A 22 -4.834 2.824 3.773 1.00 0.00 C ATOM 253 O SER A 22 -5.057 3.526 2.785 1.00 0.00 O ATOM 254 CB SER A 22 -2.590 3.972 3.913 1.00 0.00 C ATOM 255 OG SER A 22 -3.121 5.248 4.225 1.00 0.00 O ATOM 0 H SER A 22 -2.823 1.288 3.238 1.00 0.00 H new ATOM 0 HA SER A 22 -3.593 3.033 5.524 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.588 3.882 4.332 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.494 3.871 2.832 1.00 0.00 H new ATOM 0 HG SER A 22 -2.532 5.944 3.866 1.00 0.00 H new ATOM 261 N TRP A 23 -5.692 1.939 4.290 1.00 0.00 N ATOM 262 CA TRP A 23 -7.040 1.685 3.769 1.00 0.00 C ATOM 263 C TRP A 23 -7.642 2.888 3.040 1.00 0.00 C ATOM 264 O TRP A 23 -7.664 4.003 3.563 1.00 0.00 O ATOM 265 CB TRP A 23 -7.967 1.265 4.910 1.00 0.00 C ATOM 266 CG TRP A 23 -9.138 0.449 4.456 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.147 -0.891 4.197 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.465 0.917 4.186 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.398 -1.288 3.793 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.225 -0.196 3.777 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.083 2.168 4.253 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.573 -0.093 3.439 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.421 2.268 3.916 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.152 1.144 3.514 1.00 0.00 C ATOM 0 H TRP A 23 -5.464 1.365 5.102 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.945 0.883 3.037 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.396 0.692 5.640 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.331 2.157 5.419 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.293 -1.545 4.296 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.667 -2.240 3.545 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.527 3.041 4.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.140 -0.958 3.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.910 3.230 3.964 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.195 1.256 3.258 1.00 0.00 H new ATOM 285 N PRO A 24 -8.130 2.667 1.810 1.00 0.00 N ATOM 286 CA PRO A 24 -8.122 1.359 1.165 1.00 0.00 C ATOM 287 C PRO A 24 -6.921 1.129 0.236 1.00 0.00 C ATOM 288 O PRO A 24 -7.034 0.394 -0.745 1.00 0.00 O ATOM 289 CB PRO A 24 -9.412 1.418 0.352 1.00 0.00 C ATOM 290 CG PRO A 24 -9.552 2.857 -0.045 1.00 0.00 C ATOM 291 CD PRO A 24 -8.751 3.678 0.945 1.00 0.00 C ATOM 0 HA PRO A 24 -8.051 0.545 1.886 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.358 0.770 -0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.266 1.086 0.942 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.185 3.013 -1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.600 3.158 -0.035 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.002 4.291 0.444 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.389 4.355 1.513 1.00 0.00 H new ATOM 299 N VAL A 25 -5.777 1.747 0.529 1.00 0.00 N ATOM 300 CA VAL A 25 -4.594 1.578 -0.325 1.00 0.00 C ATOM 301 C VAL A 25 -3.302 1.433 0.481 1.00 0.00 C ATOM 302 O VAL A 25 -3.068 2.144 1.450 1.00 0.00 O ATOM 303 CB VAL A 25 -4.428 2.753 -1.321 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.482 2.693 -2.416 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.491 4.092 -0.598 1.00 0.00 C ATOM 0 H VAL A 25 -5.641 2.358 1.334 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.768 0.654 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.446 2.658 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.343 3.529 -3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.385 1.755 -2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.475 2.752 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.372 4.901 -1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.455 4.191 -0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.692 4.144 0.141 1.00 0.00 H new ATOM 315 N CYS A 26 -2.461 0.504 0.065 1.00 0.00 N ATOM 316 CA CYS A 26 -1.185 0.270 0.722 1.00 0.00 C ATOM 317 C CYS A 26 -0.144 1.269 0.235 1.00 0.00 C ATOM 318 O CYS A 26 -0.098 1.595 -0.951 1.00 0.00 O ATOM 319 CB CYS A 26 -0.724 -1.159 0.468 1.00 0.00 C ATOM 320 SG CYS A 26 -1.887 -2.403 1.107 1.00 0.00 S ATOM 0 H CYS A 26 -2.640 -0.107 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.310 0.409 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.593 -1.308 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.251 -1.309 0.932 1.00 0.00 H new ATOM 325 N THR A 27 0.683 1.761 1.143 1.00 0.00 N ATOM 326 CA THR A 27 1.709 2.726 0.789 1.00 0.00 C ATOM 327 C THR A 27 2.909 2.604 1.726 1.00 0.00 C ATOM 328 O THR A 27 2.864 1.874 2.716 1.00 0.00 O ATOM 329 CB THR A 27 1.151 4.168 0.823 1.00 0.00 C ATOM 330 OG1 THR A 27 2.116 5.091 0.304 1.00 0.00 O ATOM 331 CG2 THR A 27 0.764 4.575 2.238 1.00 0.00 C ATOM 0 H THR A 27 0.663 1.507 2.131 1.00 0.00 H new ATOM 0 HA THR A 27 2.035 2.508 -0.228 1.00 0.00 H new ATOM 0 HB THR A 27 0.258 4.192 0.199 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.748 5.999 0.330 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.375 5.593 2.230 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.002 3.897 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.641 4.526 2.883 1.00 0.00 H new