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 Set 1.1: A 15 ASN : amide:sc= -0.147 K(o=1,f=-3.2!) USER MOD Set 1.2: A 16 THR OG1 : rot 110:sc= 1.2 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0475 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 -170:sc= -0.0196 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N GLU A 7 -1.153 -0.810 -4.166 1.00 0.00 N ATOM 75 CA GLU A 7 -2.168 -1.847 -4.125 1.00 0.00 C ATOM 76 C GLU A 7 -3.277 -1.443 -3.170 1.00 0.00 C ATOM 77 O GLU A 7 -3.025 -0.838 -2.123 1.00 0.00 O ATOM 78 CB GLU A 7 -1.580 -3.202 -3.710 1.00 0.00 C ATOM 79 CG GLU A 7 -0.759 -3.163 -2.429 1.00 0.00 C ATOM 80 CD GLU A 7 0.637 -2.623 -2.648 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.511 -3.385 -3.103 1.00 0.00 O ATOM 82 OE2 GLU A 7 0.848 -1.420 -2.403 1.00 0.00 O ATOM 0 HA GLU A 7 -2.574 -1.959 -5.130 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.395 -3.915 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.952 -3.575 -4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.272 -2.545 -1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.694 -4.168 -2.013 1.00 0.00 H new ATOM 89 N THR A 8 -4.503 -1.769 -3.528 1.00 0.00 N ATOM 90 CA THR A 8 -5.631 -1.435 -2.697 1.00 0.00 C ATOM 91 C THR A 8 -5.744 -2.399 -1.523 1.00 0.00 C ATOM 92 O THR A 8 -5.833 -3.614 -1.697 1.00 0.00 O ATOM 93 CB THR A 8 -6.935 -1.438 -3.504 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.934 -2.525 -4.439 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.120 -0.122 -4.246 1.00 0.00 C ATOM 0 H THR A 8 -4.738 -2.264 -4.388 1.00 0.00 H new ATOM 0 HA THR A 8 -5.467 -0.429 -2.311 1.00 0.00 H new ATOM 0 HB THR A 8 -7.764 -1.561 -2.807 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.771 -2.519 -4.948 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.052 -0.150 -4.810 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.155 0.698 -3.529 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.286 0.030 -4.931 1.00 0.00 H new ATOM 103 N CYS A 9 -5.749 -1.844 -0.327 1.00 0.00 N ATOM 104 CA CYS A 9 -5.856 -2.634 0.890 1.00 0.00 C ATOM 105 C CYS A 9 -7.315 -2.799 1.277 1.00 0.00 C ATOM 106 O CYS A 9 -7.676 -2.722 2.448 1.00 0.00 O ATOM 107 CB CYS A 9 -5.097 -1.957 2.023 1.00 0.00 C ATOM 108 SG CYS A 9 -4.906 -2.979 3.519 1.00 0.00 S ATOM 0 H CYS A 9 -5.680 -0.839 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.421 -3.617 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.108 -1.674 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.615 -1.036 2.291 1.00 0.00 H new ATOM 113 N VAL A 10 -8.155 -3.009 0.283 1.00 0.00 N ATOM 114 CA VAL A 10 -9.580 -3.167 0.519 1.00 0.00 C ATOM 115 C VAL A 10 -9.848 -4.386 1.391 1.00 0.00 C ATOM 116 O VAL A 10 -10.689 -4.351 2.288 1.00 0.00 O ATOM 117 CB VAL A 10 -10.367 -3.282 -0.804 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.865 -3.370 -0.539 1.00 0.00 C ATOM 119 CG2 VAL A 10 -10.053 -2.108 -1.717 1.00 0.00 C ATOM 0 H VAL A 10 -7.878 -3.075 -0.696 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.924 -2.273 1.040 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.057 -4.199 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.398 -3.450 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -12.076 -4.248 0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.195 -2.475 -0.012 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.617 -2.207 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.330 -1.177 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.986 -2.096 -1.941 1.00 0.00 H new ATOM 129 N GLY A 11 -9.113 -5.455 1.128 1.00 0.00 N ATOM 130 CA GLY A 11 -9.269 -6.675 1.897 1.00 0.00 C ATOM 131 C GLY A 11 -8.320 -6.753 3.079 1.00 0.00 C ATOM 132 O GLY A 11 -8.034 -7.843 3.571 1.00 0.00 O ATOM 0 H GLY A 11 -8.408 -5.501 0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.296 -6.743 2.257 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.102 -7.533 1.246 1.00 0.00 H new ATOM 136 N GLY A 12 -7.845 -5.596 3.538 1.00 0.00 N ATOM 137 CA GLY A 12 -6.939 -5.549 4.677 1.00 0.00 C ATOM 138 C GLY A 12 -5.667 -6.353 4.464 1.00 0.00 C ATOM 139 O GLY A 12 -5.264 -7.129 5.331 1.00 0.00 O ATOM 0 H GLY A 12 -8.073 -4.685 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.675 -4.511 4.881 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.456 -5.926 5.560 1.00 0.00 H new ATOM 143 N THR A 13 -5.031 -6.174 3.316 1.00 0.00 N ATOM 144 CA THR A 13 -3.809 -6.891 3.011 1.00 0.00 C ATOM 145 C THR A 13 -2.919 -6.084 2.073 1.00 0.00 C ATOM 146 O THR A 13 -3.399 -5.224 1.331 1.00 0.00 O ATOM 147 CB THR A 13 -4.113 -8.270 2.392 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.909 -9.033 2.244 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.805 -8.133 1.041 1.00 0.00 C ATOM 0 H THR A 13 -5.343 -5.538 2.582 1.00 0.00 H new ATOM 0 HA THR A 13 -3.277 -7.042 3.950 1.00 0.00 H new ATOM 0 HB THR A 13 -4.787 -8.792 3.071 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.121 -9.906 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.005 -9.124 0.632 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.745 -7.596 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.161 -7.581 0.356 1.00 0.00 H new ATOM 157 N CYS A 14 -1.628 -6.375 2.116 1.00 0.00 N ATOM 158 CA CYS A 14 -0.644 -5.702 1.279 1.00 0.00 C ATOM 159 C CYS A 14 0.379 -6.713 0.777 1.00 0.00 C ATOM 160 O CYS A 14 0.950 -7.467 1.566 1.00 0.00 O ATOM 161 CB CYS A 14 0.073 -4.597 2.063 1.00 0.00 C ATOM 162 SG CYS A 14 -1.024 -3.289 2.705 1.00 0.00 S ATOM 0 H CYS A 14 -1.232 -7.085 2.732 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.162 -5.250 0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.605 -5.050 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.823 -4.140 1.418 1.00 0.00 H new ATOM 167 N ASN A 15 0.593 -6.742 -0.531 1.00 0.00 N ATOM 168 CA ASN A 15 1.538 -7.681 -1.129 1.00 0.00 C ATOM 169 C ASN A 15 2.980 -7.192 -1.028 1.00 0.00 C ATOM 170 O ASN A 15 3.882 -7.987 -0.777 1.00 0.00 O ATOM 171 CB ASN A 15 1.188 -7.961 -2.596 1.00 0.00 C ATOM 172 CG ASN A 15 0.854 -6.703 -3.368 1.00 0.00 C ATOM 173 OD1 ASN A 15 -0.228 -6.144 -3.213 1.00 0.00 O ATOM 174 ND2 ASN A 15 1.781 -6.237 -4.189 1.00 0.00 N ATOM 0 H ASN A 15 0.127 -6.128 -1.199 1.00 0.00 H new ATOM 0 HA ASN A 15 1.455 -8.607 -0.559 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.027 -8.464 -3.076 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.340 -8.644 -2.639 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.609 -5.384 -4.721 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.668 -6.731 -4.290 1.00 0.00 H new ATOM 181 N THR A 16 3.205 -5.901 -1.255 1.00 0.00 N ATOM 182 CA THR A 16 4.555 -5.346 -1.213 1.00 0.00 C ATOM 183 C THR A 16 5.069 -5.178 0.223 1.00 0.00 C ATOM 184 O THR A 16 4.615 -4.298 0.979 1.00 0.00 O ATOM 185 CB THR A 16 4.621 -4.000 -1.954 1.00 0.00 C ATOM 186 OG1 THR A 16 3.990 -4.126 -3.236 1.00 0.00 O ATOM 187 CG2 THR A 16 6.065 -3.557 -2.143 1.00 0.00 C ATOM 0 H THR A 16 2.474 -5.222 -1.469 1.00 0.00 H new ATOM 0 HA THR A 16 5.203 -6.063 -1.717 1.00 0.00 H new ATOM 0 HB THR A 16 4.102 -3.251 -1.356 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.152 -3.617 -3.240 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.087 -2.603 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.542 -3.445 -1.169 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.602 -4.305 -2.726 1.00 0.00 H new ATOM 195 N PRO A 17 6.048 -6.014 0.613 1.00 0.00 N ATOM 196 CA PRO A 17 6.639 -5.963 1.944 1.00 0.00 C ATOM 197 C PRO A 17 7.315 -4.633 2.197 1.00 0.00 C ATOM 198 O PRO A 17 8.074 -4.132 1.368 1.00 0.00 O ATOM 199 CB PRO A 17 7.656 -7.108 1.951 1.00 0.00 C ATOM 200 CG PRO A 17 7.933 -7.388 0.514 1.00 0.00 C ATOM 201 CD PRO A 17 6.665 -7.059 -0.222 1.00 0.00 C ATOM 0 HA PRO A 17 5.891 -6.065 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.566 -6.824 2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.256 -7.988 2.454 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.763 -6.782 0.151 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.211 -8.432 0.366 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.868 -6.700 -1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.018 -7.931 -0.318 1.00 0.00 H new ATOM 209 N GLY A 18 7.004 -4.053 3.335 1.00 0.00 N ATOM 210 CA GLY A 18 7.552 -2.770 3.674 1.00 0.00 C ATOM 211 C GLY A 18 6.479 -1.715 3.646 1.00 0.00 C ATOM 212 O GLY A 18 6.544 -0.735 4.387 1.00 0.00 O ATOM 0 H GLY A 18 6.377 -4.451 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.004 -2.811 4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.345 -2.510 2.973 1.00 0.00 H new ATOM 216 N CYS A 19 5.469 -1.918 2.802 1.00 0.00 N ATOM 217 CA CYS A 19 4.378 -0.960 2.719 1.00 0.00 C ATOM 218 C CYS A 19 3.279 -1.316 3.709 1.00 0.00 C ATOM 219 O CYS A 19 2.879 -2.474 3.827 1.00 0.00 O ATOM 220 CB CYS A 19 3.839 -0.856 1.291 1.00 0.00 C ATOM 221 SG CYS A 19 4.789 0.307 0.256 1.00 0.00 S ATOM 0 H CYS A 19 5.386 -2.722 2.179 1.00 0.00 H new ATOM 0 HA CYS A 19 4.765 0.023 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.856 -1.843 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.797 -0.538 1.324 1.00 0.00 H new ATOM 0 HG CYS A 19 4.278 0.342 -0.939 1.00 0.00 H new ATOM 226 N THR A 20 2.813 -0.314 4.437 1.00 0.00 N ATOM 227 CA THR A 20 1.779 -0.508 5.438 1.00 0.00 C ATOM 228 C THR A 20 0.402 -0.206 4.864 1.00 0.00 C ATOM 229 O THR A 20 0.257 0.638 3.978 1.00 0.00 O ATOM 230 CB THR A 20 2.036 0.387 6.662 1.00 0.00 C ATOM 231 OG1 THR A 20 3.428 0.343 7.002 1.00 0.00 O ATOM 232 CG2 THR A 20 1.211 -0.062 7.861 1.00 0.00 C ATOM 0 H THR A 20 3.138 0.649 4.351 1.00 0.00 H new ATOM 0 HA THR A 20 1.808 -1.553 5.747 1.00 0.00 H new ATOM 0 HB THR A 20 1.742 1.405 6.406 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.593 0.915 7.781 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.416 0.591 8.709 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.151 -0.012 7.612 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.475 -1.087 8.121 1.00 0.00 H new ATOM 240 N CYS A 21 -0.601 -0.899 5.367 1.00 0.00 N ATOM 241 CA CYS A 21 -1.963 -0.707 4.909 1.00 0.00 C ATOM 242 C CYS A 21 -2.502 0.645 5.360 1.00 0.00 C ATOM 243 O CYS A 21 -2.480 0.975 6.546 1.00 0.00 O ATOM 244 CB CYS A 21 -2.861 -1.827 5.437 1.00 0.00 C ATOM 245 SG CYS A 21 -4.623 -1.634 5.010 1.00 0.00 S ATOM 0 H CYS A 21 -0.497 -1.604 6.097 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.961 -0.733 3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.505 -2.779 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.764 -1.874 6.522 1.00 0.00 H new ATOM 250 N SER A 22 -2.995 1.412 4.408 1.00 0.00 N ATOM 251 CA SER A 22 -3.568 2.714 4.671 1.00 0.00 C ATOM 252 C SER A 22 -4.872 2.797 3.898 1.00 0.00 C ATOM 253 O SER A 22 -4.976 3.512 2.903 1.00 0.00 O ATOM 254 CB SER A 22 -2.596 3.822 4.258 1.00 0.00 C ATOM 255 OG SER A 22 -1.346 3.655 4.909 1.00 0.00 O ATOM 0 H SER A 22 -3.009 1.146 3.423 1.00 0.00 H new ATOM 0 HA SER A 22 -3.759 2.849 5.736 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.455 3.806 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.017 4.795 4.510 1.00 0.00 H new ATOM 0 HG SER A 22 -0.792 4.450 4.762 1.00 0.00 H new ATOM 261 N TRP A 23 -5.825 1.979 4.352 1.00 0.00 N ATOM 262 CA TRP A 23 -7.146 1.827 3.739 1.00 0.00 C ATOM 263 C TRP A 23 -7.615 3.087 3.011 1.00 0.00 C ATOM 264 O TRP A 23 -7.600 4.185 3.566 1.00 0.00 O ATOM 265 CB TRP A 23 -8.173 1.445 4.805 1.00 0.00 C ATOM 266 CG TRP A 23 -9.316 0.635 4.270 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.308 -0.700 3.988 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.625 1.108 3.932 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.532 -1.090 3.508 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.359 0.000 3.462 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.250 2.355 3.986 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.685 0.108 3.051 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.565 2.460 3.575 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.271 1.342 3.113 1.00 0.00 C ATOM 0 H TRP A 23 -5.696 1.391 5.175 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.057 1.037 2.993 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.675 0.880 5.593 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.565 2.353 5.263 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.460 -1.355 4.123 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.785 -2.038 3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.715 3.223 4.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.232 -0.753 2.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.057 3.421 3.611 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.298 1.457 2.800 1.00 0.00 H new ATOM 285 N PRO A 24 -8.025 2.932 1.744 1.00 0.00 N ATOM 286 CA PRO A 24 -8.059 1.646 1.059 1.00 0.00 C ATOM 287 C PRO A 24 -6.828 1.368 0.182 1.00 0.00 C ATOM 288 O PRO A 24 -6.950 0.705 -0.846 1.00 0.00 O ATOM 289 CB PRO A 24 -9.299 1.808 0.185 1.00 0.00 C ATOM 290 CG PRO A 24 -9.340 3.267 -0.166 1.00 0.00 C ATOM 291 CD PRO A 24 -8.516 4.004 0.870 1.00 0.00 C ATOM 0 HA PRO A 24 -8.071 0.809 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.235 1.189 -0.710 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.200 1.505 0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.938 3.433 -1.165 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.367 3.632 -0.171 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.695 4.556 0.412 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.118 4.727 1.421 1.00 0.00 H new ATOM 299 N VAL A 25 -5.650 1.861 0.569 1.00 0.00 N ATOM 300 CA VAL A 25 -4.438 1.636 -0.234 1.00 0.00 C ATOM 301 C VAL A 25 -3.184 1.437 0.624 1.00 0.00 C ATOM 302 O VAL A 25 -3.001 2.087 1.645 1.00 0.00 O ATOM 303 CB VAL A 25 -4.170 2.803 -1.218 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.159 2.788 -2.374 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.215 4.144 -0.497 1.00 0.00 C ATOM 0 H VAL A 25 -5.506 2.409 1.417 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.636 0.720 -0.790 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.169 2.665 -1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.945 3.619 -3.047 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.069 1.848 -2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.173 2.887 -1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.024 4.947 -1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.199 4.283 -0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.455 4.163 0.284 1.00 0.00 H new ATOM 315 N CYS A 26 -2.319 0.534 0.193 1.00 0.00 N ATOM 316 CA CYS A 26 -1.073 0.267 0.902 1.00 0.00 C ATOM 317 C CYS A 26 -0.011 1.293 0.509 1.00 0.00 C ATOM 318 O CYS A 26 0.180 1.569 -0.675 1.00 0.00 O ATOM 319 CB CYS A 26 -0.583 -1.146 0.598 1.00 0.00 C ATOM 320 SG CYS A 26 -1.791 -2.441 1.028 1.00 0.00 S ATOM 0 H CYS A 26 -2.455 -0.029 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.257 0.348 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.345 -1.219 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.342 -1.327 1.145 1.00 0.00 H new ATOM 325 N THR A 27 0.675 1.865 1.492 1.00 0.00 N ATOM 326 CA THR A 27 1.703 2.855 1.208 1.00 0.00 C ATOM 327 C THR A 27 2.777 2.879 2.298 1.00 0.00 C ATOM 328 O THR A 27 2.582 2.344 3.398 1.00 0.00 O ATOM 329 CB THR A 27 1.097 4.267 1.033 1.00 0.00 C ATOM 330 OG1 THR A 27 2.101 5.189 0.586 1.00 0.00 O ATOM 331 CG2 THR A 27 0.486 4.773 2.332 1.00 0.00 C ATOM 0 H THR A 27 0.539 1.662 2.482 1.00 0.00 H new ATOM 0 HA THR A 27 2.172 2.561 0.269 1.00 0.00 H new ATOM 0 HB THR A 27 0.308 4.196 0.284 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.704 6.078 0.478 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.069 5.768 2.175 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.305 4.094 2.651 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.256 4.820 3.102 1.00 0.00 H new