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= 0.0625 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 16 THR OG1 : rot 83:sc= 1.11 USER MOD Single : A 19 CYS SG : rot -160:sc= -2.79! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -160:sc= -0.0892 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -0.726 -2.207 -4.342 1.00 0.00 N ATOM 75 CA GLU A 7 -1.822 -3.063 -3.917 1.00 0.00 C ATOM 76 C GLU A 7 -2.843 -2.284 -3.093 1.00 0.00 C ATOM 77 O GLU A 7 -2.496 -1.403 -2.297 1.00 0.00 O ATOM 78 CB GLU A 7 -1.305 -4.257 -3.108 1.00 0.00 C ATOM 79 CG GLU A 7 -0.444 -3.869 -1.917 1.00 0.00 C ATOM 80 CD GLU A 7 0.961 -3.472 -2.312 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.753 -4.370 -2.646 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.263 -2.261 -2.323 1.00 0.00 O ATOM 0 HA GLU A 7 -2.312 -3.434 -4.817 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.156 -4.839 -2.754 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.727 -4.906 -3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.915 -3.040 -1.389 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.398 -4.706 -1.220 1.00 0.00 H new ATOM 89 N THR A 8 -4.103 -2.614 -3.293 1.00 0.00 N ATOM 90 CA THR A 8 -5.176 -1.966 -2.585 1.00 0.00 C ATOM 91 C THR A 8 -5.420 -2.632 -1.235 1.00 0.00 C ATOM 92 O THR A 8 -5.570 -3.849 -1.141 1.00 0.00 O ATOM 93 CB THR A 8 -6.464 -1.989 -3.423 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.585 -3.249 -4.094 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.468 -0.860 -4.444 1.00 0.00 C ATOM 0 H THR A 8 -4.406 -3.335 -3.948 1.00 0.00 H new ATOM 0 HA THR A 8 -4.886 -0.930 -2.411 1.00 0.00 H new ATOM 0 HB THR A 8 -7.312 -1.850 -2.752 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.408 -3.259 -4.625 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.390 -0.898 -5.025 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.403 0.098 -3.928 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.614 -0.970 -5.112 1.00 0.00 H new ATOM 103 N CYS A 9 -5.471 -1.818 -0.193 1.00 0.00 N ATOM 104 CA CYS A 9 -5.708 -2.300 1.165 1.00 0.00 C ATOM 105 C CYS A 9 -7.199 -2.536 1.390 1.00 0.00 C ATOM 106 O CYS A 9 -7.672 -2.575 2.518 1.00 0.00 O ATOM 107 CB CYS A 9 -5.170 -1.266 2.159 1.00 0.00 C ATOM 108 SG CYS A 9 -5.420 -1.637 3.929 1.00 0.00 S ATOM 0 H CYS A 9 -5.350 -0.807 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.191 -3.248 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.101 -1.146 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.639 -0.306 1.941 1.00 0.00 H new ATOM 113 N VAL A 10 -7.938 -2.698 0.299 1.00 0.00 N ATOM 114 CA VAL A 10 -9.371 -2.928 0.378 1.00 0.00 C ATOM 115 C VAL A 10 -9.668 -4.179 1.192 1.00 0.00 C ATOM 116 O VAL A 10 -10.601 -4.208 1.994 1.00 0.00 O ATOM 117 CB VAL A 10 -10.007 -3.058 -1.025 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.514 -3.245 -0.923 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.678 -1.841 -1.876 1.00 0.00 C ATOM 0 H VAL A 10 -7.566 -2.674 -0.650 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.810 -2.062 0.873 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.587 -3.941 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.938 -3.334 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.731 -4.150 -0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.954 -2.385 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.134 -1.951 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.067 -0.944 -1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.597 -1.755 -1.985 1.00 0.00 H new ATOM 129 N GLY A 11 -8.849 -5.197 0.994 1.00 0.00 N ATOM 130 CA GLY A 11 -9.013 -6.435 1.723 1.00 0.00 C ATOM 131 C GLY A 11 -8.017 -6.563 2.859 1.00 0.00 C ATOM 132 O GLY A 11 -7.718 -7.671 3.300 1.00 0.00 O ATOM 0 H GLY A 11 -8.069 -5.188 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.026 -6.489 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.894 -7.276 1.040 1.00 0.00 H new ATOM 136 N GLY A 12 -7.517 -5.421 3.334 1.00 0.00 N ATOM 137 CA GLY A 12 -6.561 -5.411 4.430 1.00 0.00 C ATOM 138 C GLY A 12 -5.317 -6.231 4.138 1.00 0.00 C ATOM 139 O GLY A 12 -4.953 -7.111 4.918 1.00 0.00 O ATOM 0 H GLY A 12 -7.760 -4.498 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.270 -4.382 4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.042 -5.798 5.328 1.00 0.00 H new ATOM 143 N THR A 13 -4.663 -5.955 3.017 1.00 0.00 N ATOM 144 CA THR A 13 -3.468 -6.693 2.650 1.00 0.00 C ATOM 145 C THR A 13 -2.527 -5.854 1.796 1.00 0.00 C ATOM 146 O THR A 13 -2.960 -4.971 1.056 1.00 0.00 O ATOM 147 CB THR A 13 -3.828 -7.995 1.908 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.648 -8.765 1.640 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.558 -7.707 0.601 1.00 0.00 C ATOM 0 H THR A 13 -4.939 -5.231 2.353 1.00 0.00 H new ATOM 0 HA THR A 13 -2.953 -6.945 3.577 1.00 0.00 H new ATOM 0 HB THR A 13 -4.493 -8.567 2.556 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.895 -9.589 1.170 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.797 -8.647 0.103 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.479 -7.163 0.811 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.921 -7.105 -0.047 1.00 0.00 H new ATOM 157 N CYS A 14 -1.241 -6.162 1.905 1.00 0.00 N ATOM 158 CA CYS A 14 -0.197 -5.480 1.152 1.00 0.00 C ATOM 159 C CYS A 14 0.864 -6.493 0.736 1.00 0.00 C ATOM 160 O CYS A 14 1.276 -7.329 1.541 1.00 0.00 O ATOM 161 CB CYS A 14 0.453 -4.371 1.988 1.00 0.00 C ATOM 162 SG CYS A 14 -0.691 -3.068 2.551 1.00 0.00 S ATOM 0 H CYS A 14 -0.891 -6.896 2.521 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.647 -5.023 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.925 -4.822 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.246 -3.909 1.400 1.00 0.00 H new ATOM 167 N ASN A 15 1.289 -6.431 -0.518 1.00 0.00 N ATOM 168 CA ASN A 15 2.289 -7.360 -1.030 1.00 0.00 C ATOM 169 C ASN A 15 3.687 -6.763 -0.945 1.00 0.00 C ATOM 170 O ASN A 15 4.634 -7.427 -0.524 1.00 0.00 O ATOM 171 CB ASN A 15 1.981 -7.731 -2.484 1.00 0.00 C ATOM 172 CG ASN A 15 0.618 -8.371 -2.653 1.00 0.00 C ATOM 173 OD1 ASN A 15 0.345 -9.443 -2.118 1.00 0.00 O ATOM 174 ND2 ASN A 15 -0.253 -7.714 -3.404 1.00 0.00 N ATOM 0 H ASN A 15 0.958 -5.748 -1.200 1.00 0.00 H new ATOM 0 HA ASN A 15 2.253 -8.257 -0.412 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.035 -6.835 -3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.746 -8.416 -2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.187 -8.096 -3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.010 -6.826 -3.832 1.00 0.00 H new ATOM 181 N THR A 16 3.811 -5.514 -1.373 1.00 0.00 N ATOM 182 CA THR A 16 5.089 -4.823 -1.376 1.00 0.00 C ATOM 183 C THR A 16 5.630 -4.623 0.043 1.00 0.00 C ATOM 184 O THR A 16 4.990 -3.993 0.895 1.00 0.00 O ATOM 185 CB THR A 16 4.966 -3.462 -2.082 1.00 0.00 C ATOM 186 OG1 THR A 16 4.235 -3.618 -3.305 1.00 0.00 O ATOM 187 CG2 THR A 16 6.342 -2.885 -2.383 1.00 0.00 C ATOM 0 H THR A 16 3.033 -4.956 -1.725 1.00 0.00 H new ATOM 0 HA THR A 16 5.794 -5.450 -1.922 1.00 0.00 H new ATOM 0 HB THR A 16 4.437 -2.776 -1.421 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.274 -3.610 -3.115 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.232 -1.922 -2.882 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.892 -2.750 -1.451 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.890 -3.569 -3.031 1.00 0.00 H new ATOM 195 N PRO A 17 6.832 -5.160 0.312 1.00 0.00 N ATOM 196 CA PRO A 17 7.472 -5.052 1.620 1.00 0.00 C ATOM 197 C PRO A 17 7.694 -3.603 2.034 1.00 0.00 C ATOM 198 O PRO A 17 8.175 -2.776 1.252 1.00 0.00 O ATOM 199 CB PRO A 17 8.813 -5.776 1.442 1.00 0.00 C ATOM 200 CG PRO A 17 9.024 -5.858 -0.031 1.00 0.00 C ATOM 201 CD PRO A 17 7.655 -5.919 -0.643 1.00 0.00 C ATOM 0 HA PRO A 17 6.854 -5.483 2.407 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.622 -5.229 1.925 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.787 -6.769 1.891 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.576 -4.991 -0.395 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.608 -6.740 -0.293 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.637 -5.471 -1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.306 -6.946 -0.750 1.00 0.00 H new ATOM 209 N GLY A 18 7.327 -3.302 3.267 1.00 0.00 N ATOM 210 CA GLY A 18 7.476 -1.958 3.770 1.00 0.00 C ATOM 211 C GLY A 18 6.235 -1.124 3.546 1.00 0.00 C ATOM 212 O GLY A 18 6.119 -0.026 4.088 1.00 0.00 O ATOM 0 H GLY A 18 6.928 -3.967 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.700 -1.994 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.326 -1.481 3.281 1.00 0.00 H new ATOM 216 N CYS A 19 5.299 -1.632 2.753 1.00 0.00 N ATOM 217 CA CYS A 19 4.075 -0.893 2.497 1.00 0.00 C ATOM 218 C CYS A 19 3.034 -1.218 3.559 1.00 0.00 C ATOM 219 O CYS A 19 2.679 -2.376 3.775 1.00 0.00 O ATOM 220 CB CYS A 19 3.531 -1.187 1.096 1.00 0.00 C ATOM 221 SG CYS A 19 4.650 -0.679 -0.253 1.00 0.00 S ATOM 0 H CYS A 19 5.364 -2.536 2.285 1.00 0.00 H new ATOM 0 HA CYS A 19 4.304 0.172 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.336 -2.256 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.575 -0.677 0.974 1.00 0.00 H new ATOM 0 HG CYS A 19 3.975 -0.567 -1.358 1.00 0.00 H new ATOM 226 N THR A 20 2.565 -0.177 4.224 1.00 0.00 N ATOM 227 CA THR A 20 1.575 -0.307 5.270 1.00 0.00 C ATOM 228 C THR A 20 0.175 -0.231 4.680 1.00 0.00 C ATOM 229 O THR A 20 -0.071 0.519 3.733 1.00 0.00 O ATOM 230 CB THR A 20 1.743 0.807 6.315 1.00 0.00 C ATOM 231 OG1 THR A 20 3.134 1.099 6.486 1.00 0.00 O ATOM 232 CG2 THR A 20 1.141 0.398 7.652 1.00 0.00 C ATOM 0 H THR A 20 2.863 0.783 4.051 1.00 0.00 H new ATOM 0 HA THR A 20 1.716 -1.274 5.752 1.00 0.00 H new ATOM 0 HB THR A 20 1.219 1.694 5.958 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.239 1.811 7.151 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.274 1.205 8.373 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.077 0.196 7.526 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.640 -0.500 8.016 1.00 0.00 H new ATOM 240 N CYS A 21 -0.727 -1.013 5.236 1.00 0.00 N ATOM 241 CA CYS A 21 -2.101 -1.050 4.771 1.00 0.00 C ATOM 242 C CYS A 21 -2.803 0.240 5.204 1.00 0.00 C ATOM 243 O CYS A 21 -2.889 0.532 6.396 1.00 0.00 O ATOM 244 CB CYS A 21 -2.792 -2.280 5.375 1.00 0.00 C ATOM 245 SG CYS A 21 -4.049 -3.073 4.317 1.00 0.00 S ATOM 0 H CYS A 21 -0.532 -1.638 6.018 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.143 -1.123 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.030 -3.020 5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.264 -1.986 6.312 1.00 0.00 H new ATOM 250 N SER A 22 -3.279 1.024 4.243 1.00 0.00 N ATOM 251 CA SER A 22 -3.946 2.278 4.545 1.00 0.00 C ATOM 252 C SER A 22 -5.203 2.389 3.700 1.00 0.00 C ATOM 253 O SER A 22 -5.259 3.162 2.743 1.00 0.00 O ATOM 254 CB SER A 22 -2.999 3.452 4.291 1.00 0.00 C ATOM 255 OG SER A 22 -1.802 3.296 5.039 1.00 0.00 O ATOM 0 H SER A 22 -3.214 0.810 3.248 1.00 0.00 H new ATOM 0 HA SER A 22 -4.230 2.304 5.597 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.765 3.515 3.228 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.487 4.387 4.566 1.00 0.00 H new ATOM 0 HG SER A 22 -1.355 4.164 5.126 1.00 0.00 H new ATOM 261 N TRP A 23 -6.173 1.552 4.059 1.00 0.00 N ATOM 262 CA TRP A 23 -7.467 1.438 3.379 1.00 0.00 C ATOM 263 C TRP A 23 -7.892 2.734 2.686 1.00 0.00 C ATOM 264 O TRP A 23 -7.891 3.807 3.289 1.00 0.00 O ATOM 265 CB TRP A 23 -8.541 1.033 4.387 1.00 0.00 C ATOM 266 CG TRP A 23 -9.743 0.386 3.763 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.874 -0.927 3.421 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.970 1.022 3.391 1.00 0.00 C ATOM 269 NE1 TRP A 23 -11.112 -1.151 2.872 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.804 0.029 2.842 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.447 2.332 3.476 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -13.087 0.309 2.380 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.721 2.608 3.015 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.528 1.600 2.475 1.00 0.00 C ATOM 0 H TRP A 23 -6.082 0.916 4.851 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.354 0.678 2.606 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.105 0.346 5.112 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.861 1.917 4.938 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.114 -1.681 3.562 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.460 -2.051 2.540 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.832 3.115 3.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.712 -0.466 1.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.100 3.618 3.073 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.520 1.847 2.126 1.00 0.00 H new ATOM 285 N PRO A 24 -8.252 2.642 1.398 1.00 0.00 N ATOM 286 CA PRO A 24 -8.267 1.389 0.658 1.00 0.00 C ATOM 287 C PRO A 24 -7.001 1.136 -0.172 1.00 0.00 C ATOM 288 O PRO A 24 -7.070 0.476 -1.209 1.00 0.00 O ATOM 289 CB PRO A 24 -9.464 1.605 -0.265 1.00 0.00 C ATOM 290 CG PRO A 24 -9.472 3.078 -0.554 1.00 0.00 C ATOM 291 CD PRO A 24 -8.695 3.758 0.553 1.00 0.00 C ATOM 0 HA PRO A 24 -8.320 0.522 1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.365 1.024 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.392 1.292 0.213 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.018 3.282 -1.524 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.494 3.456 -0.595 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.850 4.324 0.161 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.318 4.459 1.108 1.00 0.00 H new ATOM 299 N VAL A 25 -5.847 1.652 0.261 1.00 0.00 N ATOM 300 CA VAL A 25 -4.599 1.460 -0.499 1.00 0.00 C ATOM 301 C VAL A 25 -3.363 1.335 0.397 1.00 0.00 C ATOM 302 O VAL A 25 -3.283 1.933 1.463 1.00 0.00 O ATOM 303 CB VAL A 25 -4.350 2.620 -1.496 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.299 2.547 -2.682 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.472 3.968 -0.798 1.00 0.00 C ATOM 0 H VAL A 25 -5.746 2.197 1.117 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.741 0.523 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.333 2.516 -1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.097 3.375 -3.361 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.153 1.603 -3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.328 2.610 -2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.293 4.768 -1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.474 4.072 -0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.737 4.030 0.004 1.00 0.00 H new ATOM 315 N CYS A 26 -2.392 0.558 -0.052 1.00 0.00 N ATOM 316 CA CYS A 26 -1.150 0.394 0.691 1.00 0.00 C ATOM 317 C CYS A 26 -0.198 1.545 0.370 1.00 0.00 C ATOM 318 O CYS A 26 -0.122 1.990 -0.775 1.00 0.00 O ATOM 319 CB CYS A 26 -0.505 -0.951 0.372 1.00 0.00 C ATOM 320 SG CYS A 26 -1.540 -2.372 0.842 1.00 0.00 S ATOM 0 H CYS A 26 -2.437 0.031 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.372 0.412 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.294 -1.001 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.452 -1.020 0.890 1.00 0.00 H new ATOM 325 N THR A 27 0.522 2.030 1.370 1.00 0.00 N ATOM 326 CA THR A 27 1.456 3.129 1.164 1.00 0.00 C ATOM 327 C THR A 27 2.666 2.970 2.087 1.00 0.00 C ATOM 328 O THR A 27 2.839 1.926 2.701 1.00 0.00 O ATOM 329 CB THR A 27 0.766 4.497 1.397 1.00 0.00 C ATOM 330 OG1 THR A 27 1.645 5.573 1.039 1.00 0.00 O ATOM 331 CG2 THR A 27 0.329 4.655 2.846 1.00 0.00 C ATOM 0 H THR A 27 0.479 1.683 2.328 1.00 0.00 H new ATOM 0 HA THR A 27 1.798 3.101 0.129 1.00 0.00 H new ATOM 0 HB THR A 27 -0.120 4.530 0.762 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.193 6.429 1.191 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.152 5.624 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.375 3.863 3.102 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.200 4.591 3.498 1.00 0.00 H new