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= 0.0247 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00335 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 85:sc= 1.25 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.13 USER MOD Single : A 20 THR OG1 : rot 33:sc= 1.09 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 -0.559 -0.893 -4.550 1.00 0.00 N ATOM 75 CA GLU A 7 -1.533 -1.930 -4.262 1.00 0.00 C ATOM 76 C GLU A 7 -2.625 -1.402 -3.342 1.00 0.00 C ATOM 77 O GLU A 7 -2.393 -0.514 -2.516 1.00 0.00 O ATOM 78 CB GLU A 7 -0.813 -3.103 -3.609 1.00 0.00 C ATOM 79 CG GLU A 7 -1.692 -4.265 -3.191 1.00 0.00 C ATOM 80 CD GLU A 7 -0.908 -5.295 -2.402 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.303 -5.073 -2.166 1.00 0.00 O ATOM 82 OE2 GLU A 7 -1.491 -6.321 -2.010 1.00 0.00 O ATOM 0 HA GLU A 7 -2.007 -2.253 -5.189 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.058 -3.474 -4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.284 -2.736 -2.729 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.522 -3.897 -2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.124 -4.733 -4.076 1.00 0.00 H new ATOM 89 N THR A 8 -3.807 -1.947 -3.494 1.00 0.00 N ATOM 90 CA THR A 8 -4.939 -1.542 -2.694 1.00 0.00 C ATOM 91 C THR A 8 -5.166 -2.491 -1.524 1.00 0.00 C ATOM 92 O THR A 8 -5.300 -3.700 -1.701 1.00 0.00 O ATOM 93 CB THR A 8 -6.209 -1.462 -3.550 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.225 -2.531 -4.508 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.300 -0.126 -4.272 1.00 0.00 C ATOM 0 H THR A 8 -4.012 -2.681 -4.172 1.00 0.00 H new ATOM 0 HA THR A 8 -4.715 -0.553 -2.294 1.00 0.00 H new ATOM 0 HB THR A 8 -7.069 -1.554 -2.887 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.040 -2.473 -5.049 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.210 -0.097 -4.871 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.321 0.682 -3.541 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.434 -0.004 -4.922 1.00 0.00 H new ATOM 103 N CYS A 9 -5.234 -1.927 -0.330 1.00 0.00 N ATOM 104 CA CYS A 9 -5.466 -2.704 0.881 1.00 0.00 C ATOM 105 C CYS A 9 -6.958 -2.853 1.117 1.00 0.00 C ATOM 106 O CYS A 9 -7.451 -2.666 2.227 1.00 0.00 O ATOM 107 CB CYS A 9 -4.828 -2.013 2.079 1.00 0.00 C ATOM 108 SG CYS A 9 -4.824 -3.001 3.610 1.00 0.00 S ATOM 0 H CYS A 9 -5.131 -0.925 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.017 -3.690 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.800 -1.753 1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.356 -1.078 2.267 1.00 0.00 H new ATOM 113 N VAL A 10 -7.680 -3.162 0.060 1.00 0.00 N ATOM 114 CA VAL A 10 -9.122 -3.307 0.144 1.00 0.00 C ATOM 115 C VAL A 10 -9.517 -4.446 1.083 1.00 0.00 C ATOM 116 O VAL A 10 -10.483 -4.338 1.836 1.00 0.00 O ATOM 117 CB VAL A 10 -9.759 -3.505 -1.257 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.179 -4.725 -1.959 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.274 -3.607 -1.158 1.00 0.00 C ATOM 0 H VAL A 10 -7.293 -3.318 -0.871 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.512 -2.378 0.560 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.517 -2.628 -1.857 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.645 -4.837 -2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.103 -4.597 -2.082 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.373 -5.615 -1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.695 -3.745 -2.154 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.541 -4.457 -0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.672 -2.692 -0.719 1.00 0.00 H new ATOM 129 N GLY A 11 -8.753 -5.527 1.043 1.00 0.00 N ATOM 130 CA GLY A 11 -9.033 -6.667 1.898 1.00 0.00 C ATOM 131 C GLY A 11 -8.244 -6.640 3.193 1.00 0.00 C ATOM 132 O GLY A 11 -7.984 -7.686 3.782 1.00 0.00 O ATOM 0 H GLY A 11 -7.942 -5.638 0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.098 -6.690 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.804 -7.585 1.358 1.00 0.00 H new ATOM 136 N GLY A 12 -7.870 -5.440 3.637 1.00 0.00 N ATOM 137 CA GLY A 12 -7.118 -5.292 4.874 1.00 0.00 C ATOM 138 C GLY A 12 -5.795 -6.036 4.855 1.00 0.00 C ATOM 139 O GLY A 12 -5.380 -6.604 5.865 1.00 0.00 O ATOM 0 H GLY A 12 -8.076 -4.563 3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.931 -4.234 5.055 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.721 -5.656 5.706 1.00 0.00 H new ATOM 143 N THR A 13 -5.129 -6.028 3.712 1.00 0.00 N ATOM 144 CA THR A 13 -3.852 -6.698 3.569 1.00 0.00 C ATOM 145 C THR A 13 -3.018 -6.018 2.491 1.00 0.00 C ATOM 146 O THR A 13 -3.549 -5.267 1.669 1.00 0.00 O ATOM 147 CB THR A 13 -4.037 -8.195 3.241 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.787 -8.891 3.352 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.612 -8.389 1.843 1.00 0.00 C ATOM 0 H THR A 13 -5.456 -5.561 2.866 1.00 0.00 H new ATOM 0 HA THR A 13 -3.326 -6.627 4.521 1.00 0.00 H new ATOM 0 HB THR A 13 -4.743 -8.606 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.921 -9.839 3.143 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.730 -9.454 1.643 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.583 -7.898 1.777 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.935 -7.954 1.108 1.00 0.00 H new ATOM 157 N CYS A 14 -1.725 -6.295 2.493 1.00 0.00 N ATOM 158 CA CYS A 14 -0.809 -5.729 1.514 1.00 0.00 C ATOM 159 C CYS A 14 0.272 -6.741 1.166 1.00 0.00 C ATOM 160 O CYS A 14 1.026 -7.182 2.035 1.00 0.00 O ATOM 161 CB CYS A 14 -0.154 -4.448 2.046 1.00 0.00 C ATOM 162 SG CYS A 14 -1.305 -3.059 2.322 1.00 0.00 S ATOM 0 H CYS A 14 -1.281 -6.916 3.170 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.383 -5.482 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.349 -4.677 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.615 -4.130 1.342 1.00 0.00 H new ATOM 167 N ASN A 15 0.342 -7.101 -0.106 1.00 0.00 N ATOM 168 CA ASN A 15 1.328 -8.054 -0.588 1.00 0.00 C ATOM 169 C ASN A 15 2.684 -7.382 -0.760 1.00 0.00 C ATOM 170 O ASN A 15 3.725 -7.993 -0.517 1.00 0.00 O ATOM 171 CB ASN A 15 0.869 -8.658 -1.919 1.00 0.00 C ATOM 172 CG ASN A 15 1.902 -9.584 -2.535 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.229 -10.632 -1.983 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.424 -9.201 -3.691 1.00 0.00 N ATOM 0 H ASN A 15 -0.280 -6.742 -0.830 1.00 0.00 H new ATOM 0 HA ASN A 15 1.427 -8.851 0.149 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.058 -9.210 -1.761 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.646 -7.853 -2.620 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.122 -9.783 -4.153 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.127 -8.324 -4.119 1.00 0.00 H new ATOM 181 N THR A 16 2.662 -6.125 -1.196 1.00 0.00 N ATOM 182 CA THR A 16 3.885 -5.358 -1.425 1.00 0.00 C ATOM 183 C THR A 16 4.677 -5.153 -0.125 1.00 0.00 C ATOM 184 O THR A 16 4.266 -4.398 0.771 1.00 0.00 O ATOM 185 CB THR A 16 3.565 -3.990 -2.058 1.00 0.00 C ATOM 186 OG1 THR A 16 2.593 -4.150 -3.103 1.00 0.00 O ATOM 187 CG2 THR A 16 4.822 -3.356 -2.633 1.00 0.00 C ATOM 0 H THR A 16 1.804 -5.612 -1.399 1.00 0.00 H new ATOM 0 HA THR A 16 4.500 -5.936 -2.114 1.00 0.00 H new ATOM 0 HB THR A 16 3.165 -3.339 -1.281 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.693 -4.148 -2.716 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.573 -2.391 -3.075 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.554 -3.213 -1.838 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.241 -4.009 -3.399 1.00 0.00 H new ATOM 195 N PRO A 17 5.837 -5.826 -0.008 1.00 0.00 N ATOM 196 CA PRO A 17 6.690 -5.736 1.176 1.00 0.00 C ATOM 197 C PRO A 17 7.198 -4.330 1.420 1.00 0.00 C ATOM 198 O PRO A 17 7.715 -3.669 0.519 1.00 0.00 O ATOM 199 CB PRO A 17 7.855 -6.686 0.872 1.00 0.00 C ATOM 200 CG PRO A 17 7.365 -7.564 -0.227 1.00 0.00 C ATOM 201 CD PRO A 17 6.403 -6.729 -1.021 1.00 0.00 C ATOM 0 HA PRO A 17 6.143 -6.000 2.081 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.745 -6.134 0.568 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.127 -7.270 1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.191 -7.908 -0.850 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.875 -8.452 0.171 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.906 -6.179 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.633 -7.339 -1.493 1.00 0.00 H new ATOM 209 N GLY A 18 7.035 -3.875 2.652 1.00 0.00 N ATOM 210 CA GLY A 18 7.465 -2.547 3.006 1.00 0.00 C ATOM 211 C GLY A 18 6.320 -1.565 2.974 1.00 0.00 C ATOM 212 O GLY A 18 6.396 -0.495 3.582 1.00 0.00 O ATOM 0 H GLY A 18 6.611 -4.406 3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.906 -2.560 4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.244 -2.221 2.317 1.00 0.00 H new ATOM 216 N CYS A 19 5.253 -1.916 2.267 1.00 0.00 N ATOM 217 CA CYS A 19 4.104 -1.032 2.183 1.00 0.00 C ATOM 218 C CYS A 19 3.115 -1.315 3.306 1.00 0.00 C ATOM 219 O CYS A 19 2.638 -2.436 3.470 1.00 0.00 O ATOM 220 CB CYS A 19 3.427 -1.154 0.820 1.00 0.00 C ATOM 221 SG CYS A 19 4.499 -0.669 -0.574 1.00 0.00 S ATOM 0 H CYS A 19 5.162 -2.792 1.752 1.00 0.00 H new ATOM 0 HA CYS A 19 4.457 -0.007 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.102 -2.184 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.531 -0.533 0.812 1.00 0.00 H new ATOM 0 HG CYS A 19 3.847 -0.805 -1.690 1.00 0.00 H new ATOM 226 N THR A 20 2.809 -0.281 4.074 1.00 0.00 N ATOM 227 CA THR A 20 1.884 -0.382 5.177 1.00 0.00 C ATOM 228 C THR A 20 0.461 -0.113 4.702 1.00 0.00 C ATOM 229 O THR A 20 0.241 0.715 3.816 1.00 0.00 O ATOM 230 CB THR A 20 2.264 0.616 6.283 1.00 0.00 C ATOM 231 OG1 THR A 20 2.760 1.826 5.695 1.00 0.00 O ATOM 232 CG2 THR A 20 3.311 0.028 7.215 1.00 0.00 C ATOM 0 H THR A 20 3.200 0.652 3.944 1.00 0.00 H new ATOM 0 HA THR A 20 1.935 -1.394 5.580 1.00 0.00 H new ATOM 0 HB THR A 20 1.371 0.834 6.869 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.299 1.990 4.846 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.561 0.756 7.987 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.917 -0.875 7.681 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.207 -0.219 6.646 1.00 0.00 H new ATOM 240 N CYS A 21 -0.493 -0.829 5.270 1.00 0.00 N ATOM 241 CA CYS A 21 -1.885 -0.673 4.882 1.00 0.00 C ATOM 242 C CYS A 21 -2.457 0.666 5.333 1.00 0.00 C ATOM 243 O CYS A 21 -2.387 1.027 6.506 1.00 0.00 O ATOM 244 CB CYS A 21 -2.733 -1.808 5.453 1.00 0.00 C ATOM 245 SG CYS A 21 -4.513 -1.651 5.089 1.00 0.00 S ATOM 0 H CYS A 21 -0.331 -1.523 6.000 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.917 -0.706 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.372 -2.756 5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.594 -1.845 6.534 1.00 0.00 H new ATOM 250 N SER A 22 -3.050 1.370 4.385 1.00 0.00 N ATOM 251 CA SER A 22 -3.686 2.647 4.633 1.00 0.00 C ATOM 252 C SER A 22 -5.000 2.634 3.871 1.00 0.00 C ATOM 253 O SER A 22 -5.162 3.341 2.877 1.00 0.00 O ATOM 254 CB SER A 22 -2.790 3.803 4.176 1.00 0.00 C ATOM 255 OG SER A 22 -3.372 5.060 4.473 1.00 0.00 O ATOM 0 H SER A 22 -3.103 1.066 3.413 1.00 0.00 H new ATOM 0 HA SER A 22 -3.860 2.796 5.699 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.818 3.726 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.615 3.727 3.103 1.00 0.00 H new ATOM 0 HG SER A 22 -2.776 5.776 4.171 1.00 0.00 H new ATOM 261 N TRP A 23 -5.893 1.749 4.329 1.00 0.00 N ATOM 262 CA TRP A 23 -7.202 1.509 3.718 1.00 0.00 C ATOM 263 C TRP A 23 -7.770 2.744 3.017 1.00 0.00 C ATOM 264 O TRP A 23 -7.831 3.831 3.593 1.00 0.00 O ATOM 265 CB TRP A 23 -8.192 1.025 4.778 1.00 0.00 C ATOM 266 CG TRP A 23 -9.343 0.246 4.209 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.352 -1.078 3.885 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.643 0.747 3.881 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.579 -1.437 3.383 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.390 -0.331 3.370 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.249 2.003 3.971 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.712 -0.193 2.952 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.560 2.139 3.556 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.280 1.049 3.053 1.00 0.00 C ATOM 0 H TRP A 23 -5.721 1.169 5.151 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.056 0.744 2.956 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.664 0.403 5.500 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.580 1.886 5.322 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.514 -1.749 4.006 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.843 -2.372 3.071 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.703 2.851 4.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.268 -1.034 2.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.038 3.105 3.621 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.303 1.190 2.738 1.00 0.00 H new ATOM 285 N PRO A 24 -8.184 2.584 1.750 1.00 0.00 N ATOM 286 CA PRO A 24 -8.128 1.312 1.040 1.00 0.00 C ATOM 287 C PRO A 24 -6.895 1.152 0.141 1.00 0.00 C ATOM 288 O PRO A 24 -6.972 0.507 -0.904 1.00 0.00 O ATOM 289 CB PRO A 24 -9.392 1.395 0.186 1.00 0.00 C ATOM 290 CG PRO A 24 -9.552 2.854 -0.132 1.00 0.00 C ATOM 291 CD PRO A 24 -8.762 3.631 0.903 1.00 0.00 C ATOM 0 HA PRO A 24 -8.064 0.462 1.720 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.294 0.802 -0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.258 1.011 0.725 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.187 3.071 -1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.604 3.140 -0.107 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.989 4.245 0.440 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.402 4.302 1.475 1.00 0.00 H new ATOM 299 N VAL A 25 -5.758 1.734 0.526 1.00 0.00 N ATOM 300 CA VAL A 25 -4.547 1.634 -0.297 1.00 0.00 C ATOM 301 C VAL A 25 -3.277 1.416 0.530 1.00 0.00 C ATOM 302 O VAL A 25 -3.115 1.970 1.613 1.00 0.00 O ATOM 303 CB VAL A 25 -4.345 2.893 -1.177 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.394 2.967 -2.277 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.372 4.160 -0.332 1.00 0.00 C ATOM 0 H VAL A 25 -5.648 2.271 1.386 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.706 0.760 -0.928 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.364 2.814 -1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.228 3.860 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.319 2.083 -2.911 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.387 3.010 -1.830 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.228 5.029 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.334 4.239 0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.574 4.120 0.409 1.00 0.00 H new ATOM 315 N CYS A 26 -2.371 0.611 0.002 1.00 0.00 N ATOM 316 CA CYS A 26 -1.103 0.342 0.665 1.00 0.00 C ATOM 317 C CYS A 26 -0.111 1.462 0.350 1.00 0.00 C ATOM 318 O CYS A 26 0.053 1.835 -0.812 1.00 0.00 O ATOM 319 CB CYS A 26 -0.548 -1.008 0.215 1.00 0.00 C ATOM 320 SG CYS A 26 -1.710 -2.389 0.450 1.00 0.00 S ATOM 0 H CYS A 26 -2.490 0.129 -0.889 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.262 0.304 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.278 -0.947 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.368 -1.217 0.767 1.00 0.00 H new ATOM 325 N THR A 27 0.544 1.999 1.368 1.00 0.00 N ATOM 326 CA THR A 27 1.505 3.075 1.160 1.00 0.00 C ATOM 327 C THR A 27 2.718 2.906 2.061 1.00 0.00 C ATOM 328 O THR A 27 2.658 2.233 3.088 1.00 0.00 O ATOM 329 CB THR A 27 0.874 4.465 1.391 1.00 0.00 C ATOM 330 OG1 THR A 27 1.825 5.496 1.100 1.00 0.00 O ATOM 331 CG2 THR A 27 0.379 4.617 2.823 1.00 0.00 C ATOM 0 H THR A 27 0.430 1.711 2.340 1.00 0.00 H new ATOM 0 HA THR A 27 1.823 3.015 0.119 1.00 0.00 H new ATOM 0 HB THR A 27 0.020 4.557 0.720 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.413 6.373 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.060 5.606 2.953 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.373 3.856 3.031 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.215 4.498 3.512 1.00 0.00 H new