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 39:sc= 0.00737 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00435 USER MOD Single : A 15 ASN : amide:sc= -0.138 K(o=-0.14,f=-1.7!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0774 USER MOD Single : A 19 CYS SG : rot -170:sc= -2.15! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 22 SER OG : rot -160:sc= -0.371 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -0.205 -1.670 -4.667 1.00 0.00 N ATOM 75 CA GLU A 7 -1.218 -2.510 -4.041 1.00 0.00 C ATOM 76 C GLU A 7 -2.229 -1.706 -3.236 1.00 0.00 C ATOM 77 O GLU A 7 -1.904 -0.699 -2.591 1.00 0.00 O ATOM 78 CB GLU A 7 -0.568 -3.552 -3.139 1.00 0.00 C ATOM 79 CG GLU A 7 0.124 -4.666 -3.902 1.00 0.00 C ATOM 80 CD GLU A 7 -0.855 -5.553 -4.649 1.00 0.00 C ATOM 81 OE1 GLU A 7 -2.076 -5.295 -4.568 1.00 0.00 O ATOM 82 OE2 GLU A 7 -0.403 -6.513 -5.305 1.00 0.00 O ATOM 0 HA GLU A 7 -1.754 -3.003 -4.852 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.158 -3.059 -2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.329 -3.985 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.830 -4.233 -4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.702 -5.274 -3.206 1.00 0.00 H new ATOM 89 N THR A 8 -3.455 -2.181 -3.261 1.00 0.00 N ATOM 90 CA THR A 8 -4.533 -1.563 -2.536 1.00 0.00 C ATOM 91 C THR A 8 -4.955 -2.456 -1.378 1.00 0.00 C ATOM 92 O THR A 8 -5.223 -3.642 -1.560 1.00 0.00 O ATOM 93 CB THR A 8 -5.733 -1.304 -3.458 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.948 -2.430 -4.319 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.522 -0.050 -4.293 1.00 0.00 C ATOM 0 H THR A 8 -3.729 -3.010 -3.788 1.00 0.00 H new ATOM 0 HA THR A 8 -4.184 -0.606 -2.148 1.00 0.00 H new ATOM 0 HB THR A 8 -6.612 -1.156 -2.831 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.794 -3.258 -3.819 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.387 0.109 -4.936 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.397 0.809 -3.634 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.630 -0.168 -4.908 1.00 0.00 H new ATOM 103 N CYS A 9 -5.006 -1.891 -0.187 1.00 0.00 N ATOM 104 CA CYS A 9 -5.384 -2.650 0.996 1.00 0.00 C ATOM 105 C CYS A 9 -6.896 -2.725 1.130 1.00 0.00 C ATOM 106 O CYS A 9 -7.439 -2.596 2.222 1.00 0.00 O ATOM 107 CB CYS A 9 -4.790 -2.016 2.244 1.00 0.00 C ATOM 108 SG CYS A 9 -4.844 -3.085 3.719 1.00 0.00 S ATOM 0 H CYS A 9 -4.791 -0.910 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.992 -3.661 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.754 -1.745 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.325 -1.091 2.459 1.00 0.00 H new ATOM 113 N VAL A 10 -7.574 -2.932 0.017 1.00 0.00 N ATOM 114 CA VAL A 10 -9.024 -3.018 0.022 1.00 0.00 C ATOM 115 C VAL A 10 -9.479 -4.235 0.818 1.00 0.00 C ATOM 116 O VAL A 10 -10.427 -4.167 1.599 1.00 0.00 O ATOM 117 CB VAL A 10 -9.600 -3.090 -1.410 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.121 -3.105 -1.385 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.091 -1.928 -2.252 1.00 0.00 C ATOM 0 H VAL A 10 -7.145 -3.044 -0.902 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.401 -2.110 0.493 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.259 -4.021 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.501 -3.156 -2.405 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.467 -3.974 -0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.486 -2.196 -0.907 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.508 -1.997 -3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.397 -0.987 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.003 -1.968 -2.307 1.00 0.00 H new ATOM 129 N GLY A 11 -8.778 -5.340 0.619 1.00 0.00 N ATOM 130 CA GLY A 11 -9.102 -6.565 1.324 1.00 0.00 C ATOM 131 C GLY A 11 -8.254 -6.766 2.565 1.00 0.00 C ATOM 132 O GLY A 11 -8.011 -7.899 2.973 1.00 0.00 O ATOM 0 H GLY A 11 -7.987 -5.412 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.155 -6.550 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.964 -7.413 0.653 1.00 0.00 H new ATOM 136 N GLY A 12 -7.814 -5.662 3.165 1.00 0.00 N ATOM 137 CA GLY A 12 -7.001 -5.730 4.369 1.00 0.00 C ATOM 138 C GLY A 12 -5.697 -6.484 4.170 1.00 0.00 C ATOM 139 O GLY A 12 -5.297 -7.279 5.020 1.00 0.00 O ATOM 0 H GLY A 12 -8.007 -4.716 2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.780 -4.718 4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.575 -6.212 5.160 1.00 0.00 H new ATOM 143 N THR A 13 -5.034 -6.237 3.051 1.00 0.00 N ATOM 144 CA THR A 13 -3.776 -6.898 2.756 1.00 0.00 C ATOM 145 C THR A 13 -2.899 -6.020 1.869 1.00 0.00 C ATOM 146 O THR A 13 -3.392 -5.105 1.207 1.00 0.00 O ATOM 147 CB THR A 13 -4.010 -8.267 2.083 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.779 -8.996 1.985 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.623 -8.107 0.696 1.00 0.00 C ATOM 0 H THR A 13 -5.347 -5.583 2.333 1.00 0.00 H new ATOM 0 HA THR A 13 -3.261 -7.065 3.702 1.00 0.00 H new ATOM 0 HB THR A 13 -4.710 -8.824 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.945 -9.862 1.558 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.775 -9.090 0.250 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.581 -7.594 0.779 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.952 -7.523 0.067 1.00 0.00 H new ATOM 157 N CYS A 14 -1.608 -6.310 1.865 1.00 0.00 N ATOM 158 CA CYS A 14 -0.641 -5.569 1.064 1.00 0.00 C ATOM 159 C CYS A 14 0.462 -6.499 0.579 1.00 0.00 C ATOM 160 O CYS A 14 1.102 -7.180 1.381 1.00 0.00 O ATOM 161 CB CYS A 14 -0.027 -4.421 1.876 1.00 0.00 C ATOM 162 SG CYS A 14 -1.179 -3.057 2.242 1.00 0.00 S ATOM 0 H CYS A 14 -1.199 -7.065 2.416 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.163 -5.149 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.354 -4.820 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.827 -4.022 1.329 1.00 0.00 H new ATOM 167 N ASN A 15 0.670 -6.535 -0.729 1.00 0.00 N ATOM 168 CA ASN A 15 1.691 -7.395 -1.321 1.00 0.00 C ATOM 169 C ASN A 15 3.068 -6.747 -1.215 1.00 0.00 C ATOM 170 O ASN A 15 4.040 -7.399 -0.838 1.00 0.00 O ATOM 171 CB ASN A 15 1.355 -7.676 -2.791 1.00 0.00 C ATOM 172 CG ASN A 15 2.238 -8.742 -3.422 1.00 0.00 C ATOM 173 OD1 ASN A 15 3.462 -8.631 -3.453 1.00 0.00 O ATOM 174 ND2 ASN A 15 1.612 -9.779 -3.957 1.00 0.00 N ATOM 0 H ASN A 15 0.146 -5.978 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 15 1.709 -8.337 -0.773 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.313 -7.988 -2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.451 -6.752 -3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.147 -10.518 -4.413 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.595 -9.839 -3.913 1.00 0.00 H new ATOM 181 N THR A 16 3.140 -5.465 -1.569 1.00 0.00 N ATOM 182 CA THR A 16 4.393 -4.718 -1.544 1.00 0.00 C ATOM 183 C THR A 16 5.029 -4.702 -0.148 1.00 0.00 C ATOM 184 O THR A 16 4.507 -4.082 0.788 1.00 0.00 O ATOM 185 CB THR A 16 4.159 -3.272 -2.010 1.00 0.00 C ATOM 186 OG1 THR A 16 3.040 -3.228 -2.907 1.00 0.00 O ATOM 187 CG2 THR A 16 5.395 -2.725 -2.711 1.00 0.00 C ATOM 0 H THR A 16 2.336 -4.919 -1.879 1.00 0.00 H new ATOM 0 HA THR A 16 5.080 -5.224 -2.223 1.00 0.00 H new ATOM 0 HB THR A 16 3.953 -2.656 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.892 -2.305 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.207 -1.701 -3.033 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.240 -2.740 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.623 -3.342 -3.580 1.00 0.00 H new ATOM 195 N PRO A 17 6.177 -5.383 0.001 1.00 0.00 N ATOM 196 CA PRO A 17 6.893 -5.451 1.272 1.00 0.00 C ATOM 197 C PRO A 17 7.353 -4.079 1.729 1.00 0.00 C ATOM 198 O PRO A 17 7.944 -3.320 0.962 1.00 0.00 O ATOM 199 CB PRO A 17 8.097 -6.355 0.977 1.00 0.00 C ATOM 200 CG PRO A 17 7.749 -7.071 -0.285 1.00 0.00 C ATOM 201 CD PRO A 17 6.867 -6.135 -1.059 1.00 0.00 C ATOM 0 HA PRO A 17 6.263 -5.832 2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.009 -5.770 0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.272 -7.057 1.793 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.646 -7.321 -0.852 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.234 -8.008 -0.073 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.446 -5.479 -1.709 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.165 -6.674 -1.695 1.00 0.00 H new ATOM 209 N GLY A 18 7.064 -3.763 2.979 1.00 0.00 N ATOM 210 CA GLY A 18 7.436 -2.476 3.512 1.00 0.00 C ATOM 211 C GLY A 18 6.287 -1.496 3.463 1.00 0.00 C ATOM 212 O GLY A 18 6.327 -0.452 4.110 1.00 0.00 O ATOM 0 H GLY A 18 6.578 -4.376 3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.771 -2.592 4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.278 -2.078 2.946 1.00 0.00 H new ATOM 216 N CYS A 19 5.254 -1.829 2.696 1.00 0.00 N ATOM 217 CA CYS A 19 4.101 -0.951 2.588 1.00 0.00 C ATOM 218 C CYS A 19 3.075 -1.269 3.669 1.00 0.00 C ATOM 219 O CYS A 19 2.640 -2.412 3.821 1.00 0.00 O ATOM 220 CB CYS A 19 3.470 -1.051 1.200 1.00 0.00 C ATOM 221 SG CYS A 19 4.545 -0.451 -0.147 1.00 0.00 S ATOM 0 H CYS A 19 5.193 -2.688 2.149 1.00 0.00 H new ATOM 0 HA CYS A 19 4.443 0.074 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.207 -2.091 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.541 -0.480 1.192 1.00 0.00 H new ATOM 0 HG CYS A 19 3.860 -0.378 -1.249 1.00 0.00 H new ATOM 226 N THR A 20 2.690 -0.242 4.408 1.00 0.00 N ATOM 227 CA THR A 20 1.719 -0.361 5.467 1.00 0.00 C ATOM 228 C THR A 20 0.310 -0.156 4.922 1.00 0.00 C ATOM 229 O THR A 20 0.107 0.570 3.946 1.00 0.00 O ATOM 230 CB THR A 20 2.010 0.663 6.578 1.00 0.00 C ATOM 231 OG1 THR A 20 2.684 1.801 6.024 1.00 0.00 O ATOM 232 CG2 THR A 20 2.860 0.045 7.678 1.00 0.00 C ATOM 0 H THR A 20 3.050 0.704 4.283 1.00 0.00 H new ATOM 0 HA THR A 20 1.789 -1.364 5.888 1.00 0.00 H new ATOM 0 HB THR A 20 1.061 0.977 7.013 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.866 2.451 6.734 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.052 0.789 8.451 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.331 -0.803 8.113 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.807 -0.295 7.259 1.00 0.00 H new ATOM 240 N CYS A 21 -0.655 -0.820 5.532 1.00 0.00 N ATOM 241 CA CYS A 21 -2.036 -0.727 5.091 1.00 0.00 C ATOM 242 C CYS A 21 -2.684 0.593 5.500 1.00 0.00 C ATOM 243 O CYS A 21 -2.664 0.976 6.669 1.00 0.00 O ATOM 244 CB CYS A 21 -2.849 -1.890 5.659 1.00 0.00 C ATOM 245 SG CYS A 21 -4.628 -1.805 5.276 1.00 0.00 S ATOM 0 H CYS A 21 -0.508 -1.431 6.336 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.029 -0.773 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.448 -2.825 5.269 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.721 -1.915 6.741 1.00 0.00 H new ATOM 250 N SER A 22 -3.280 1.262 4.527 1.00 0.00 N ATOM 251 CA SER A 22 -3.977 2.514 4.750 1.00 0.00 C ATOM 252 C SER A 22 -5.238 2.491 3.901 1.00 0.00 C ATOM 253 O SER A 22 -5.336 3.185 2.890 1.00 0.00 O ATOM 254 CB SER A 22 -3.086 3.704 4.397 1.00 0.00 C ATOM 255 OG SER A 22 -1.921 3.709 5.203 1.00 0.00 O ATOM 0 H SER A 22 -3.293 0.949 3.556 1.00 0.00 H new ATOM 0 HA SER A 22 -4.238 2.625 5.802 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.807 3.657 3.344 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.638 4.633 4.539 1.00 0.00 H new ATOM 0 HG SER A 22 -1.528 4.607 5.204 1.00 0.00 H new ATOM 261 N TRP A 23 -6.160 1.615 4.312 1.00 0.00 N ATOM 262 CA TRP A 23 -7.428 1.372 3.620 1.00 0.00 C ATOM 263 C TRP A 23 -7.968 2.616 2.914 1.00 0.00 C ATOM 264 O TRP A 23 -8.068 3.689 3.508 1.00 0.00 O ATOM 265 CB TRP A 23 -8.471 0.861 4.616 1.00 0.00 C ATOM 266 CG TRP A 23 -9.598 0.109 3.971 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.608 -1.213 3.634 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.870 0.634 3.571 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.807 -1.545 3.054 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.600 -0.429 3.006 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.460 1.897 3.640 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.892 -0.265 2.513 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.743 2.059 3.149 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.446 0.984 2.593 1.00 0.00 C ATOM 0 H TRP A 23 -6.043 1.045 5.150 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.232 0.623 2.853 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.981 0.212 5.342 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.879 1.707 5.169 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.791 -1.899 3.800 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.065 -2.471 2.714 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.925 2.732 4.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.437 -1.093 2.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.210 3.032 3.195 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.447 1.143 2.219 1.00 0.00 H new ATOM 285 N PRO A 24 -8.312 2.478 1.626 1.00 0.00 N ATOM 286 CA PRO A 24 -8.208 1.224 0.891 1.00 0.00 C ATOM 287 C PRO A 24 -6.939 1.112 0.037 1.00 0.00 C ATOM 288 O PRO A 24 -6.967 0.509 -1.034 1.00 0.00 O ATOM 289 CB PRO A 24 -9.440 1.308 -0.008 1.00 0.00 C ATOM 290 CG PRO A 24 -9.614 2.772 -0.297 1.00 0.00 C ATOM 291 CD PRO A 24 -8.854 3.537 0.768 1.00 0.00 C ATOM 0 HA PRO A 24 -8.156 0.358 1.550 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.297 0.739 -0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.319 0.897 0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.234 3.015 -1.289 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.670 3.043 -0.285 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.062 4.148 0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.508 4.209 1.324 1.00 0.00 H new ATOM 299 N VAL A 25 -5.828 1.696 0.488 1.00 0.00 N ATOM 300 CA VAL A 25 -4.586 1.648 -0.293 1.00 0.00 C ATOM 301 C VAL A 25 -3.345 1.417 0.573 1.00 0.00 C ATOM 302 O VAL A 25 -3.257 1.884 1.705 1.00 0.00 O ATOM 303 CB VAL A 25 -4.375 2.948 -1.111 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.432 3.094 -2.194 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.374 4.171 -0.203 1.00 0.00 C ATOM 0 H VAL A 25 -5.759 2.199 1.373 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.705 0.798 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.400 2.877 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.258 4.015 -2.751 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.377 2.243 -2.873 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.420 3.129 -1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.224 5.069 -0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.329 4.238 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.568 4.083 0.526 1.00 0.00 H new ATOM 315 N CYS A 26 -2.377 0.697 0.025 1.00 0.00 N ATOM 316 CA CYS A 26 -1.130 0.439 0.730 1.00 0.00 C ATOM 317 C CYS A 26 -0.170 1.609 0.519 1.00 0.00 C ATOM 318 O CYS A 26 -0.059 2.125 -0.592 1.00 0.00 O ATOM 319 CB CYS A 26 -0.506 -0.866 0.248 1.00 0.00 C ATOM 320 SG CYS A 26 -1.614 -2.303 0.409 1.00 0.00 S ATOM 0 H CYS A 26 -2.431 0.281 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.335 0.340 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.215 -0.757 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.406 -1.055 0.815 1.00 0.00 H new ATOM 325 N THR A 27 0.528 2.025 1.564 1.00 0.00 N ATOM 326 CA THR A 27 1.472 3.124 1.444 1.00 0.00 C ATOM 327 C THR A 27 2.788 2.767 2.108 1.00 0.00 C ATOM 328 O THR A 27 2.830 1.978 3.043 1.00 0.00 O ATOM 329 CB THR A 27 0.928 4.437 2.042 1.00 0.00 C ATOM 330 OG1 THR A 27 1.874 5.499 1.862 1.00 0.00 O ATOM 331 CG2 THR A 27 0.612 4.283 3.521 1.00 0.00 C ATOM 0 H THR A 27 0.460 1.621 2.498 1.00 0.00 H new ATOM 0 HA THR A 27 1.630 3.288 0.378 1.00 0.00 H new ATOM 0 HB THR A 27 0.005 4.680 1.515 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.514 6.326 2.245 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.231 5.226 3.912 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.140 3.505 3.653 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.518 4.007 4.060 1.00 0.00 H new