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= 0.0386 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00332 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 75:sc= 0.984 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.14 USER MOD Single : A 22 SER OG : rot -160:sc= -0.447 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -1.162 -0.722 -4.214 1.00 0.00 N ATOM 75 CA GLU A 7 -2.223 -1.706 -4.184 1.00 0.00 C ATOM 76 C GLU A 7 -3.291 -1.298 -3.185 1.00 0.00 C ATOM 77 O GLU A 7 -2.996 -0.722 -2.133 1.00 0.00 O ATOM 78 CB GLU A 7 -1.683 -3.103 -3.843 1.00 0.00 C ATOM 79 CG GLU A 7 -0.945 -3.196 -2.511 1.00 0.00 C ATOM 80 CD GLU A 7 0.534 -2.868 -2.613 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.878 -1.721 -2.964 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.358 -3.763 -2.337 1.00 0.00 O ATOM 0 HA GLU A 7 -2.665 -1.751 -5.180 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.516 -3.806 -3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.009 -3.421 -4.639 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.411 -2.516 -1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.059 -4.204 -2.111 1.00 0.00 H new ATOM 89 N THR A 8 -4.532 -1.595 -3.514 1.00 0.00 N ATOM 90 CA THR A 8 -5.637 -1.267 -2.648 1.00 0.00 C ATOM 91 C THR A 8 -5.745 -2.274 -1.510 1.00 0.00 C ATOM 92 O THR A 8 -5.830 -3.481 -1.732 1.00 0.00 O ATOM 93 CB THR A 8 -6.955 -1.222 -3.430 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.996 -2.295 -4.381 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.118 0.108 -4.150 1.00 0.00 C ATOM 0 H THR A 8 -4.797 -2.065 -4.380 1.00 0.00 H new ATOM 0 HA THR A 8 -5.448 -0.278 -2.230 1.00 0.00 H new ATOM 0 HB THR A 8 -7.775 -1.332 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.841 -2.261 -4.876 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.061 0.113 -4.697 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.117 0.919 -3.421 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.293 0.247 -4.849 1.00 0.00 H new ATOM 103 N CYS A 9 -5.752 -1.769 -0.292 1.00 0.00 N ATOM 104 CA CYS A 9 -5.859 -2.616 0.887 1.00 0.00 C ATOM 105 C CYS A 9 -7.323 -2.857 1.219 1.00 0.00 C ATOM 106 O CYS A 9 -7.734 -2.808 2.376 1.00 0.00 O ATOM 107 CB CYS A 9 -5.161 -1.962 2.071 1.00 0.00 C ATOM 108 SG CYS A 9 -4.947 -3.053 3.516 1.00 0.00 S ATOM 0 H CYS A 9 -5.685 -0.772 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.377 -3.571 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.181 -1.609 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.732 -1.085 2.375 1.00 0.00 H new ATOM 113 N VAL A 10 -8.110 -3.102 0.189 1.00 0.00 N ATOM 114 CA VAL A 10 -9.532 -3.333 0.361 1.00 0.00 C ATOM 115 C VAL A 10 -9.783 -4.606 1.170 1.00 0.00 C ATOM 116 O VAL A 10 -10.720 -4.676 1.962 1.00 0.00 O ATOM 117 CB VAL A 10 -10.266 -3.398 -1.004 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.710 -4.511 -1.883 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.767 -3.566 -0.807 1.00 0.00 C ATOM 0 H VAL A 10 -7.788 -3.146 -0.778 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.937 -2.487 0.916 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.092 -2.452 -1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.247 -4.528 -2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.651 -4.333 -2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.834 -5.469 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.259 -3.609 -1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.961 -4.489 -0.261 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.156 -2.720 -0.240 1.00 0.00 H new ATOM 129 N GLY A 11 -8.924 -5.597 0.975 1.00 0.00 N ATOM 130 CA GLY A 11 -9.056 -6.845 1.699 1.00 0.00 C ATOM 131 C GLY A 11 -8.128 -6.924 2.896 1.00 0.00 C ATOM 132 O GLY A 11 -7.812 -8.015 3.365 1.00 0.00 O ATOM 0 H GLY A 11 -8.137 -5.559 0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.087 -6.959 2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.846 -7.676 1.025 1.00 0.00 H new ATOM 136 N GLY A 12 -7.701 -5.764 3.392 1.00 0.00 N ATOM 137 CA GLY A 12 -6.816 -5.715 4.547 1.00 0.00 C ATOM 138 C GLY A 12 -5.507 -6.453 4.327 1.00 0.00 C ATOM 139 O GLY A 12 -5.066 -7.215 5.186 1.00 0.00 O ATOM 0 H GLY A 12 -7.954 -4.852 3.012 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.603 -4.674 4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.328 -6.145 5.408 1.00 0.00 H new ATOM 143 N THR A 13 -4.883 -6.230 3.179 1.00 0.00 N ATOM 144 CA THR A 13 -3.627 -6.882 2.864 1.00 0.00 C ATOM 145 C THR A 13 -2.783 -6.024 1.930 1.00 0.00 C ATOM 146 O THR A 13 -3.307 -5.192 1.188 1.00 0.00 O ATOM 147 CB THR A 13 -3.862 -8.271 2.233 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.614 -8.948 2.030 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.606 -8.161 0.907 1.00 0.00 C ATOM 0 H THR A 13 -5.228 -5.602 2.453 1.00 0.00 H new ATOM 0 HA THR A 13 -3.086 -7.014 3.801 1.00 0.00 H new ATOM 0 HB THR A 13 -4.476 -8.846 2.926 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.780 -9.828 1.631 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.755 -9.157 0.490 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.574 -7.688 1.071 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.022 -7.560 0.211 1.00 0.00 H new ATOM 157 N CYS A 14 -1.478 -6.245 1.974 1.00 0.00 N ATOM 158 CA CYS A 14 -0.534 -5.518 1.140 1.00 0.00 C ATOM 159 C CYS A 14 0.422 -6.493 0.472 1.00 0.00 C ATOM 160 O CYS A 14 0.849 -7.471 1.086 1.00 0.00 O ATOM 161 CB CYS A 14 0.244 -4.496 1.971 1.00 0.00 C ATOM 162 SG CYS A 14 -0.793 -3.166 2.657 1.00 0.00 S ATOM 0 H CYS A 14 -1.044 -6.933 2.589 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.089 -4.981 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.745 -5.013 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.023 -4.053 1.350 1.00 0.00 H new ATOM 167 N ASN A 15 0.736 -6.239 -0.789 1.00 0.00 N ATOM 168 CA ASN A 15 1.625 -7.108 -1.547 1.00 0.00 C ATOM 169 C ASN A 15 3.081 -6.680 -1.409 1.00 0.00 C ATOM 170 O ASN A 15 3.963 -7.508 -1.187 1.00 0.00 O ATOM 171 CB ASN A 15 1.229 -7.106 -3.025 1.00 0.00 C ATOM 172 CG ASN A 15 2.142 -7.968 -3.878 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.175 -9.188 -3.739 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.897 -7.334 -4.765 1.00 0.00 N ATOM 0 H ASN A 15 0.387 -5.435 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 15 1.526 -8.115 -1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.204 -7.463 -3.123 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.247 -6.083 -3.400 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.534 -7.861 -5.362 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.841 -6.319 -4.850 1.00 0.00 H new ATOM 181 N THR A 16 3.327 -5.387 -1.573 1.00 0.00 N ATOM 182 CA THR A 16 4.678 -4.848 -1.504 1.00 0.00 C ATOM 183 C THR A 16 5.208 -4.787 -0.067 1.00 0.00 C ATOM 184 O THR A 16 4.735 -3.992 0.763 1.00 0.00 O ATOM 185 CB THR A 16 4.728 -3.445 -2.130 1.00 0.00 C ATOM 186 OG1 THR A 16 3.875 -3.402 -3.284 1.00 0.00 O ATOM 187 CG2 THR A 16 6.151 -3.088 -2.537 1.00 0.00 C ATOM 0 H THR A 16 2.605 -4.690 -1.755 1.00 0.00 H new ATOM 0 HA THR A 16 5.319 -5.527 -2.067 1.00 0.00 H new ATOM 0 HB THR A 16 4.385 -2.722 -1.390 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.938 -3.368 -2.997 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.164 -2.091 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.796 -3.105 -1.658 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.513 -3.812 -3.267 1.00 0.00 H new ATOM 195 N PRO A 17 6.221 -5.617 0.241 1.00 0.00 N ATOM 196 CA PRO A 17 6.831 -5.656 1.566 1.00 0.00 C ATOM 197 C PRO A 17 7.441 -4.317 1.934 1.00 0.00 C ATOM 198 O PRO A 17 8.153 -3.704 1.140 1.00 0.00 O ATOM 199 CB PRO A 17 7.913 -6.736 1.451 1.00 0.00 C ATOM 200 CG PRO A 17 7.546 -7.528 0.243 1.00 0.00 C ATOM 201 CD PRO A 17 6.856 -6.568 -0.684 1.00 0.00 C ATOM 0 HA PRO A 17 6.103 -5.872 2.348 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.903 -6.292 1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.939 -7.364 2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.431 -7.957 -0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.890 -8.358 0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.562 -6.073 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.122 -7.071 -1.313 1.00 0.00 H new ATOM 209 N GLY A 18 7.127 -3.860 3.128 1.00 0.00 N ATOM 210 CA GLY A 18 7.615 -2.581 3.574 1.00 0.00 C ATOM 211 C GLY A 18 6.495 -1.576 3.608 1.00 0.00 C ATOM 212 O GLY A 18 6.504 -0.647 4.417 1.00 0.00 O ATOM 0 H GLY A 18 6.540 -4.354 3.800 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.055 -2.678 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.404 -2.233 2.908 1.00 0.00 H new ATOM 216 N CYS A 19 5.507 -1.773 2.741 1.00 0.00 N ATOM 217 CA CYS A 19 4.368 -0.873 2.706 1.00 0.00 C ATOM 218 C CYS A 19 3.259 -1.378 3.619 1.00 0.00 C ATOM 219 O CYS A 19 2.853 -2.539 3.547 1.00 0.00 O ATOM 220 CB CYS A 19 3.868 -0.673 1.274 1.00 0.00 C ATOM 221 SG CYS A 19 4.766 0.638 0.373 1.00 0.00 S ATOM 0 H CYS A 19 5.474 -2.536 2.065 1.00 0.00 H new ATOM 0 HA CYS A 19 4.689 0.101 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.965 -1.611 0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.807 -0.426 1.298 1.00 0.00 H new ATOM 0 HG CYS A 19 4.286 0.744 -0.830 1.00 0.00 H new ATOM 226 N THR A 20 2.788 -0.497 4.485 1.00 0.00 N ATOM 227 CA THR A 20 1.738 -0.828 5.427 1.00 0.00 C ATOM 228 C THR A 20 0.370 -0.505 4.844 1.00 0.00 C ATOM 229 O THR A 20 0.252 0.231 3.861 1.00 0.00 O ATOM 230 CB THR A 20 1.923 -0.086 6.769 1.00 0.00 C ATOM 231 OG1 THR A 20 0.963 -0.541 7.729 1.00 0.00 O ATOM 232 CG2 THR A 20 1.794 1.420 6.589 1.00 0.00 C ATOM 0 H THR A 20 3.123 0.464 4.553 1.00 0.00 H new ATOM 0 HA THR A 20 1.801 -1.899 5.618 1.00 0.00 H new ATOM 0 HB THR A 20 2.927 -0.305 7.132 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.094 -0.063 8.574 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.929 1.914 7.551 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.555 1.770 5.891 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.805 1.656 6.195 1.00 0.00 H new ATOM 240 N CYS A 21 -0.652 -1.062 5.458 1.00 0.00 N ATOM 241 CA CYS A 21 -2.017 -0.846 5.015 1.00 0.00 C ATOM 242 C CYS A 21 -2.555 0.489 5.513 1.00 0.00 C ATOM 243 O CYS A 21 -2.516 0.785 6.707 1.00 0.00 O ATOM 244 CB CYS A 21 -2.917 -1.983 5.501 1.00 0.00 C ATOM 245 SG CYS A 21 -4.677 -1.779 5.071 1.00 0.00 S ATOM 0 H CYS A 21 -0.564 -1.672 6.271 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.016 -0.828 3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.558 -2.921 5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.826 -2.065 6.584 1.00 0.00 H new ATOM 250 N SER A 22 -3.074 1.276 4.591 1.00 0.00 N ATOM 251 CA SER A 22 -3.653 2.566 4.905 1.00 0.00 C ATOM 252 C SER A 22 -4.942 2.689 4.111 1.00 0.00 C ATOM 253 O SER A 22 -5.022 3.449 3.146 1.00 0.00 O ATOM 254 CB SER A 22 -2.672 3.690 4.575 1.00 0.00 C ATOM 255 OG SER A 22 -1.456 3.510 5.283 1.00 0.00 O ATOM 0 H SER A 22 -3.106 1.037 3.600 1.00 0.00 H new ATOM 0 HA SER A 22 -3.868 2.649 5.970 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.477 3.707 3.503 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.112 4.653 4.834 1.00 0.00 H new ATOM 0 HG SER A 22 -0.972 4.361 5.323 1.00 0.00 H new ATOM 261 N TRP A 23 -5.911 1.861 4.511 1.00 0.00 N ATOM 262 CA TRP A 23 -7.220 1.750 3.866 1.00 0.00 C ATOM 263 C TRP A 23 -7.674 3.051 3.205 1.00 0.00 C ATOM 264 O TRP A 23 -7.632 4.123 3.811 1.00 0.00 O ATOM 265 CB TRP A 23 -8.266 1.304 4.890 1.00 0.00 C ATOM 266 CG TRP A 23 -9.440 0.605 4.276 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.492 -0.695 3.863 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.724 1.170 3.988 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.733 -0.978 3.348 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.508 0.151 3.412 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.289 2.435 4.165 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.826 0.362 3.013 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.596 2.644 3.768 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.352 1.612 3.199 1.00 0.00 C ATOM 0 H TRP A 23 -5.804 1.236 5.310 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.119 1.007 3.075 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.795 0.639 5.614 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.619 2.176 5.441 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.676 -1.399 3.931 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.030 -1.881 2.978 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.714 3.236 4.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.411 -0.432 2.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.042 3.619 3.899 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.372 1.806 2.901 1.00 0.00 H new ATOM 285 N PRO A 24 -8.100 2.965 1.937 1.00 0.00 N ATOM 286 CA PRO A 24 -8.162 1.710 1.198 1.00 0.00 C ATOM 287 C PRO A 24 -6.936 1.437 0.315 1.00 0.00 C ATOM 288 O PRO A 24 -7.064 0.801 -0.730 1.00 0.00 O ATOM 289 CB PRO A 24 -9.394 1.939 0.325 1.00 0.00 C ATOM 290 CG PRO A 24 -9.397 3.411 0.036 1.00 0.00 C ATOM 291 CD PRO A 24 -8.581 4.085 1.119 1.00 0.00 C ATOM 0 HA PRO A 24 -8.198 0.846 1.862 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.340 1.356 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.305 1.636 0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.970 3.610 -0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.416 3.798 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.755 4.659 0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.186 4.778 1.704 1.00 0.00 H new ATOM 299 N VAL A 25 -5.754 1.905 0.715 1.00 0.00 N ATOM 300 CA VAL A 25 -4.544 1.689 -0.092 1.00 0.00 C ATOM 301 C VAL A 25 -3.291 1.471 0.760 1.00 0.00 C ATOM 302 O VAL A 25 -3.141 2.047 1.829 1.00 0.00 O ATOM 303 CB VAL A 25 -4.269 2.874 -1.053 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.269 2.900 -2.199 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.289 4.197 -0.301 1.00 0.00 C ATOM 0 H VAL A 25 -5.604 2.428 1.578 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.748 0.784 -0.664 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.275 2.731 -1.476 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.049 3.742 -2.855 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.198 1.971 -2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.278 3.005 -1.799 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.094 5.014 -0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.267 4.339 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.521 4.187 0.473 1.00 0.00 H new ATOM 315 N CYS A 26 -2.386 0.645 0.265 1.00 0.00 N ATOM 316 CA CYS A 26 -1.134 0.384 0.961 1.00 0.00 C ATOM 317 C CYS A 26 -0.130 1.492 0.651 1.00 0.00 C ATOM 318 O CYS A 26 -0.035 1.942 -0.491 1.00 0.00 O ATOM 319 CB CYS A 26 -0.579 -0.981 0.563 1.00 0.00 C ATOM 320 SG CYS A 26 -1.675 -2.363 1.015 1.00 0.00 S ATOM 0 H CYS A 26 -2.493 0.142 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.318 0.372 2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.410 -0.997 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.391 -1.124 1.040 1.00 0.00 H new ATOM 325 N THR A 27 0.610 1.940 1.655 1.00 0.00 N ATOM 326 CA THR A 27 1.587 2.999 1.453 1.00 0.00 C ATOM 327 C THR A 27 2.746 2.867 2.444 1.00 0.00 C ATOM 328 O THR A 27 2.843 1.879 3.169 1.00 0.00 O ATOM 329 CB THR A 27 0.922 4.395 1.578 1.00 0.00 C ATOM 330 OG1 THR A 27 1.815 5.428 1.126 1.00 0.00 O ATOM 331 CG2 THR A 27 0.506 4.681 3.014 1.00 0.00 C ATOM 0 H THR A 27 0.553 1.589 2.611 1.00 0.00 H new ATOM 0 HA THR A 27 1.986 2.899 0.444 1.00 0.00 H new ATOM 0 HB THR A 27 0.032 4.388 0.949 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.376 6.300 1.211 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.043 5.666 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.208 3.926 3.343 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.384 4.656 3.659 1.00 0.00 H new