USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0642 (180deg=-0.364) USER MOD Single : A 8 ASN : amide:sc= -1.79 K(o=-1.8,f=-0.0097) USER MOD Single : A 16 THR OG1 : rot 37:sc= 0.795 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 25 GLN : amide:sc= -0.0778 K(o=-0.078,f=-2.2!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.200 0.090 0.090 1.00 0.00 N ATOM 2 CA SER A 1 1.936 0.127 -1.169 1.00 0.00 C ATOM 3 C SER A 1 2.311 -1.281 -1.621 1.00 0.00 C ATOM 4 O SER A 1 3.491 -1.609 -1.750 1.00 0.00 O ATOM 5 CB SER A 1 3.197 0.981 -1.021 1.00 0.00 C ATOM 6 OG SER A 1 3.659 1.430 -2.283 1.00 0.00 O ATOM 0 H1 SER A 1 0.956 1.059 0.378 1.00 0.00 H new ATOM 0 H3 SER A 1 1.790 -0.351 0.824 1.00 0.00 H new ATOM 0 HA SER A 1 1.291 0.572 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.987 1.838 -0.381 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.978 0.400 -0.530 1.00 0.00 H new ATOM 0 HG SER A 1 4.465 1.975 -2.162 1.00 0.00 H new ATOM 12 N TRP A 2 1.300 -2.108 -1.860 1.00 0.00 N ATOM 13 CA TRP A 2 1.523 -3.481 -2.298 1.00 0.00 C ATOM 14 C TRP A 2 2.564 -3.535 -3.410 1.00 0.00 C ATOM 15 O TRP A 2 2.567 -2.718 -4.330 1.00 0.00 O ATOM 16 CB TRP A 2 0.211 -4.104 -2.779 1.00 0.00 C ATOM 17 CG TRP A 2 0.368 -5.509 -3.277 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.056 -6.656 -2.605 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.878 -5.914 -4.552 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.341 -7.750 -3.386 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.845 -7.322 -4.585 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.356 -5.225 -5.670 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.274 -8.050 -5.691 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.781 -5.949 -6.767 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.738 -7.350 -6.772 1.00 0.00 C ATOM 0 H TRP A 2 0.318 -1.852 -1.758 1.00 0.00 H new ATOM 0 HA TRP A 2 1.897 -4.051 -1.448 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.509 -4.095 -1.961 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.205 -3.488 -3.576 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.354 -6.697 -1.607 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.200 -8.724 -3.116 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.392 -4.146 -5.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.242 -9.130 -5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.153 -5.426 -7.636 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.077 -7.887 -7.645 1.00 0.00 H new ATOM 36 N PRO A 3 3.470 -4.521 -3.326 1.00 0.00 N ATOM 37 CA PRO A 3 3.476 -5.500 -2.235 1.00 0.00 C ATOM 38 C PRO A 3 3.883 -4.880 -0.903 1.00 0.00 C ATOM 39 O PRO A 3 3.316 -5.203 0.141 1.00 0.00 O ATOM 40 CB PRO A 3 4.517 -6.528 -2.687 1.00 0.00 C ATOM 41 CG PRO A 3 5.421 -5.775 -3.600 1.00 0.00 C ATOM 42 CD PRO A 3 4.558 -4.756 -4.290 1.00 0.00 C ATOM 0 HA PRO A 3 2.487 -5.923 -2.061 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.064 -6.937 -1.838 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.048 -7.368 -3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.225 -5.293 -3.043 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.890 -6.443 -4.323 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.110 -3.841 -4.504 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.178 -5.129 -5.241 1.00 0.00 H new ATOM 50 N ILE A 4 4.868 -3.989 -0.946 1.00 0.00 N ATOM 51 CA ILE A 4 5.349 -3.324 0.258 1.00 0.00 C ATOM 52 C ILE A 4 4.188 -2.826 1.112 1.00 0.00 C ATOM 53 O ILE A 4 3.084 -2.609 0.612 1.00 0.00 O ATOM 54 CB ILE A 4 6.267 -2.135 -0.084 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.336 -2.561 -1.093 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.912 -1.583 1.178 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.089 -3.808 -0.684 1.00 0.00 C ATOM 0 H ILE A 4 5.348 -3.711 -1.802 1.00 0.00 H new ATOM 0 HA ILE A 4 5.920 -4.063 0.820 1.00 0.00 H new ATOM 0 HB ILE A 4 5.663 -1.347 -0.534 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.864 -2.732 -2.060 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.046 -1.744 -1.225 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.557 -0.744 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.136 -1.246 1.866 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.505 -2.363 1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.830 -4.051 -1.445 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.590 -3.635 0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.390 -4.638 -0.580 1.00 0.00 H new ATOM 69 N CYS A 5 4.445 -2.645 2.403 1.00 0.00 N ATOM 70 CA CYS A 5 3.423 -2.171 3.328 1.00 0.00 C ATOM 71 C CYS A 5 3.855 -0.869 3.996 1.00 0.00 C ATOM 72 O CYS A 5 5.004 -0.725 4.416 1.00 0.00 O ATOM 73 CB CYS A 5 3.136 -3.232 4.392 1.00 0.00 C ATOM 74 SG CYS A 5 1.641 -4.222 4.070 1.00 0.00 S ATOM 0 H CYS A 5 5.353 -2.820 2.833 1.00 0.00 H new ATOM 0 HA CYS A 5 2.513 -1.982 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.994 -3.901 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.033 -2.742 5.360 1.00 0.00 H new ATOM 79 N LYS A 6 2.927 0.077 4.091 1.00 0.00 N ATOM 80 CA LYS A 6 3.210 1.367 4.710 1.00 0.00 C ATOM 81 C LYS A 6 1.999 1.876 5.484 1.00 0.00 C ATOM 82 O LYS A 6 0.872 1.839 4.988 1.00 0.00 O ATOM 83 CB LYS A 6 3.614 2.389 3.644 1.00 0.00 C ATOM 84 CG LYS A 6 5.066 2.279 3.215 1.00 0.00 C ATOM 85 CD LYS A 6 5.204 1.528 1.902 1.00 0.00 C ATOM 86 CE LYS A 6 6.626 1.598 1.366 1.00 0.00 C ATOM 87 NZ LYS A 6 7.020 2.991 1.019 1.00 0.00 N ATOM 0 H LYS A 6 1.972 -0.025 3.747 1.00 0.00 H new ATOM 0 HA LYS A 6 4.036 1.234 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.975 2.262 2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.432 3.393 4.028 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.492 3.277 3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.637 1.768 3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.919 0.486 2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.516 1.948 1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.315 1.201 2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.713 0.965 0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.858 2.972 0.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.236 3.460 0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.242 3.516 1.889 1.00 0.00 H new ATOM 101 N ARG A 7 2.238 2.353 6.701 1.00 0.00 N ATOM 102 CA ARG A 7 1.166 2.870 7.544 1.00 0.00 C ATOM 103 C ARG A 7 0.824 4.308 7.167 1.00 0.00 C ATOM 104 O ARG A 7 -0.342 4.648 6.971 1.00 0.00 O ATOM 105 CB ARG A 7 1.569 2.800 9.018 1.00 0.00 C ATOM 106 CG ARG A 7 0.668 3.612 9.935 1.00 0.00 C ATOM 107 CD ARG A 7 -0.792 3.218 9.772 1.00 0.00 C ATOM 108 NE ARG A 7 -1.556 3.431 10.998 1.00 0.00 N ATOM 109 CZ ARG A 7 -2.878 3.563 11.027 1.00 0.00 C ATOM 110 NH1 ARG A 7 -3.578 3.504 9.902 1.00 0.00 N ATOM 111 NH2 ARG A 7 -3.502 3.754 12.182 1.00 0.00 N ATOM 0 H ARG A 7 3.165 2.392 7.126 1.00 0.00 H new ATOM 0 HA ARG A 7 0.283 2.251 7.386 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.557 1.759 9.340 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.594 3.155 9.123 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.973 3.464 10.971 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.786 4.673 9.717 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.236 3.798 8.963 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.854 2.169 9.484 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.047 3.481 11.881 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.102 3.357 9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.593 3.606 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.967 3.800 13.049 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.517 3.855 12.203 1.00 0.00 H new ATOM 125 N ASN A 8 1.849 5.148 7.067 1.00 0.00 N ATOM 126 CA ASN A 8 1.656 6.550 6.714 1.00 0.00 C ATOM 127 C ASN A 8 2.435 6.905 5.451 1.00 0.00 C ATOM 128 O ASN A 8 2.743 8.071 5.206 1.00 0.00 O ATOM 129 CB ASN A 8 2.096 7.453 7.868 1.00 0.00 C ATOM 130 CG ASN A 8 0.927 7.921 8.714 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.835 9.096 9.070 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.027 7.000 9.039 1.00 0.00 N ATOM 0 H ASN A 8 2.821 4.883 7.225 1.00 0.00 H new ATOM 0 HA ASN A 8 0.595 6.708 6.522 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.804 6.914 8.498 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.621 8.320 7.467 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.782 7.255 9.606 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.144 6.038 8.721 1.00 0.00 H new ATOM 139 N GLY A 9 2.750 5.891 4.651 1.00 0.00 N ATOM 140 CA GLY A 9 3.489 6.116 3.423 1.00 0.00 C ATOM 141 C GLY A 9 4.976 5.867 3.587 1.00 0.00 C ATOM 142 O GLY A 9 5.777 6.265 2.740 1.00 0.00 O ATOM 0 H GLY A 9 2.506 4.917 4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.098 5.463 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.330 7.142 3.090 1.00 0.00 H new ATOM 146 N LEU A 10 5.346 5.209 4.680 1.00 0.00 N ATOM 147 CA LEU A 10 6.747 4.909 4.954 1.00 0.00 C ATOM 148 C LEU A 10 6.916 3.460 5.401 1.00 0.00 C ATOM 149 O LEU A 10 6.006 2.847 5.959 1.00 0.00 O ATOM 150 CB LEU A 10 7.291 5.853 6.028 1.00 0.00 C ATOM 151 CG LEU A 10 7.086 7.346 5.774 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.604 8.041 7.038 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.374 7.984 5.271 1.00 0.00 C ATOM 0 H LEU A 10 4.696 4.873 5.391 1.00 0.00 H new ATOM 0 HA LEU A 10 7.311 5.054 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.822 5.599 6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.359 5.667 6.140 1.00 0.00 H new ATOM 0 HG LEU A 10 6.322 7.462 5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.464 9.103 6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.658 7.603 7.356 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.345 7.915 7.827 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.209 9.047 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.159 7.857 6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.678 7.505 4.340 1.00 0.00 H new ATOM 165 N PRO A 11 8.109 2.899 5.153 1.00 0.00 N ATOM 166 CA PRO A 11 8.427 1.517 5.524 1.00 0.00 C ATOM 167 C PRO A 11 8.545 1.335 7.034 1.00 0.00 C ATOM 168 O PRO A 11 9.647 1.225 7.571 1.00 0.00 O ATOM 169 CB PRO A 11 9.777 1.270 4.848 1.00 0.00 C ATOM 170 CG PRO A 11 10.386 2.622 4.710 1.00 0.00 C ATOM 171 CD PRO A 11 9.240 3.571 4.491 1.00 0.00 C ATOM 0 HA PRO A 11 7.647 0.822 5.214 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.406 0.612 5.448 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.651 0.792 3.877 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.949 2.890 5.604 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.084 2.652 3.873 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.439 4.549 4.929 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.047 3.730 3.430 1.00 0.00 H new ATOM 179 N VAL A 12 7.403 1.304 7.713 1.00 0.00 N ATOM 180 CA VAL A 12 7.379 1.134 9.161 1.00 0.00 C ATOM 181 C VAL A 12 6.592 -0.111 9.555 1.00 0.00 C ATOM 182 O VAL A 12 6.124 -0.230 10.688 1.00 0.00 O ATOM 183 CB VAL A 12 6.763 2.360 9.860 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.502 3.629 9.463 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.282 2.472 9.532 1.00 0.00 C ATOM 0 H VAL A 12 6.482 1.394 7.284 1.00 0.00 H new ATOM 0 HA VAL A 12 8.414 1.023 9.484 1.00 0.00 H new ATOM 0 HB VAL A 12 6.865 2.231 10.938 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.052 4.485 9.967 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.549 3.546 9.753 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.435 3.767 8.384 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.863 3.344 10.034 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.155 2.578 8.455 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.765 1.574 9.872 1.00 0.00 H new ATOM 195 N CYS A 13 6.450 -1.037 8.613 1.00 0.00 N ATOM 196 CA CYS A 13 5.719 -2.274 8.860 1.00 0.00 C ATOM 197 C CYS A 13 6.582 -3.490 8.533 1.00 0.00 C ATOM 198 O CYS A 13 6.519 -4.511 9.216 1.00 0.00 O ATOM 199 CB CYS A 13 4.435 -2.308 8.029 1.00 0.00 C ATOM 200 SG CYS A 13 3.463 -0.769 8.100 1.00 0.00 S ATOM 0 H CYS A 13 6.832 -0.954 7.671 1.00 0.00 H new ATOM 0 HA CYS A 13 5.459 -2.308 9.918 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.692 -2.515 6.990 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.813 -3.134 8.374 1.00 0.00 H new ATOM 205 N GLY A 14 7.388 -3.371 7.482 1.00 0.00 N ATOM 206 CA GLY A 14 8.252 -4.467 7.083 1.00 0.00 C ATOM 207 C GLY A 14 7.495 -5.768 6.910 1.00 0.00 C ATOM 208 O GLY A 14 7.950 -6.821 7.355 1.00 0.00 O ATOM 0 H GLY A 14 7.458 -2.536 6.900 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.749 -4.212 6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.033 -4.601 7.832 1.00 0.00 H new ATOM 212 N GLU A 15 6.336 -5.696 6.263 1.00 0.00 N ATOM 213 CA GLU A 15 5.514 -6.878 6.036 1.00 0.00 C ATOM 214 C GLU A 15 4.892 -6.849 4.642 1.00 0.00 C ATOM 215 O GLU A 15 3.730 -6.476 4.476 1.00 0.00 O ATOM 216 CB GLU A 15 4.414 -6.974 7.095 1.00 0.00 C ATOM 217 CG GLU A 15 3.713 -5.653 7.365 1.00 0.00 C ATOM 218 CD GLU A 15 2.714 -5.746 8.502 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.148 -5.815 9.671 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.496 -5.748 8.222 1.00 0.00 O ATOM 0 H GLU A 15 5.946 -4.832 5.887 1.00 0.00 H new ATOM 0 HA GLU A 15 6.157 -7.755 6.110 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.676 -7.709 6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.847 -7.343 8.025 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.457 -4.892 7.601 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.200 -5.327 6.461 1.00 0.00 H new ATOM 227 N THR A 16 5.674 -7.244 3.643 1.00 0.00 N ATOM 228 CA THR A 16 5.202 -7.261 2.264 1.00 0.00 C ATOM 229 C THR A 16 3.941 -8.106 2.125 1.00 0.00 C ATOM 230 O THR A 16 3.981 -9.328 2.269 1.00 0.00 O ATOM 231 CB THR A 16 6.280 -7.807 1.308 1.00 0.00 C ATOM 232 OG1 THR A 16 6.638 -9.141 1.685 1.00 0.00 O ATOM 233 CG2 THR A 16 7.516 -6.921 1.324 1.00 0.00 C ATOM 0 H THR A 16 6.637 -7.557 3.763 1.00 0.00 H new ATOM 0 HA THR A 16 4.976 -6.229 1.994 1.00 0.00 H new ATOM 0 HB THR A 16 5.870 -7.813 0.298 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.842 -9.616 2.002 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.263 -7.326 0.642 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.245 -5.913 1.009 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.927 -6.887 2.333 1.00 0.00 H new ATOM 241 N CYS A 17 2.822 -7.448 1.844 1.00 0.00 N ATOM 242 CA CYS A 17 1.547 -8.138 1.685 1.00 0.00 C ATOM 243 C CYS A 17 1.411 -8.710 0.276 1.00 0.00 C ATOM 244 O CYS A 17 1.750 -8.053 -0.709 1.00 0.00 O ATOM 245 CB CYS A 17 0.387 -7.184 1.975 1.00 0.00 C ATOM 246 SG CYS A 17 0.357 -5.705 0.912 1.00 0.00 S ATOM 0 H CYS A 17 2.772 -6.437 1.721 1.00 0.00 H new ATOM 0 HA CYS A 17 1.516 -8.962 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.552 -7.724 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.442 -6.868 3.017 1.00 0.00 H new ATOM 251 N THR A 18 0.910 -9.939 0.188 1.00 0.00 N ATOM 252 CA THR A 18 0.729 -10.600 -1.098 1.00 0.00 C ATOM 253 C THR A 18 -0.735 -10.952 -1.333 1.00 0.00 C ATOM 254 O THR A 18 -1.052 -11.824 -2.144 1.00 0.00 O ATOM 255 CB THR A 18 1.576 -11.882 -1.195 1.00 0.00 C ATOM 256 OG1 THR A 18 1.628 -12.532 0.080 1.00 0.00 O ATOM 257 CG2 THR A 18 2.987 -11.565 -1.665 1.00 0.00 C ATOM 0 H THR A 18 0.623 -10.496 0.993 1.00 0.00 H new ATOM 0 HA THR A 18 1.059 -9.898 -1.864 1.00 0.00 H new ATOM 0 HB THR A 18 1.108 -12.545 -1.923 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.167 -13.347 0.010 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.566 -12.487 -1.726 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.946 -11.097 -2.648 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.462 -10.884 -0.958 1.00 0.00 H new ATOM 265 N LEU A 19 -1.625 -10.271 -0.620 1.00 0.00 N ATOM 266 CA LEU A 19 -3.058 -10.512 -0.752 1.00 0.00 C ATOM 267 C LEU A 19 -3.833 -9.198 -0.750 1.00 0.00 C ATOM 268 O LEU A 19 -5.044 -9.180 -0.532 1.00 0.00 O ATOM 269 CB LEU A 19 -3.551 -11.410 0.384 1.00 0.00 C ATOM 270 CG LEU A 19 -2.607 -11.562 1.577 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.444 -10.234 2.302 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.119 -12.632 2.529 1.00 0.00 C ATOM 0 H LEU A 19 -1.380 -9.547 0.056 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.231 -11.013 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.501 -11.016 0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.751 -12.401 -0.024 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.630 -11.872 1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.769 -10.362 3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.031 -9.494 1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.415 -9.894 2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.435 -12.727 3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.107 -12.352 2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.182 -13.585 2.005 1.00 0.00 H new ATOM 284 N GLY A 20 -3.127 -8.099 -0.998 1.00 0.00 N ATOM 285 CA GLY A 20 -3.766 -6.796 -1.022 1.00 0.00 C ATOM 286 C GLY A 20 -4.256 -6.366 0.346 1.00 0.00 C ATOM 287 O GLY A 20 -5.349 -5.814 0.477 1.00 0.00 O ATOM 0 H GLY A 20 -2.124 -8.088 -1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.061 -6.056 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.607 -6.820 -1.715 1.00 0.00 H new ATOM 291 N THR A 21 -3.447 -6.619 1.370 1.00 0.00 N ATOM 292 CA THR A 21 -3.806 -6.257 2.735 1.00 0.00 C ATOM 293 C THR A 21 -2.694 -6.622 3.711 1.00 0.00 C ATOM 294 O THR A 21 -2.313 -7.787 3.827 1.00 0.00 O ATOM 295 CB THR A 21 -5.109 -6.950 3.176 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.391 -6.636 4.545 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.004 -8.458 3.008 1.00 0.00 C ATOM 0 H THR A 21 -2.538 -7.073 1.279 1.00 0.00 H new ATOM 0 HA THR A 21 -3.956 -5.177 2.747 1.00 0.00 H new ATOM 0 HB THR A 21 -5.920 -6.586 2.545 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.222 -7.079 4.818 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.936 -8.925 3.326 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.818 -8.695 1.961 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.183 -8.836 3.617 1.00 0.00 H new ATOM 305 N CYS A 22 -2.176 -5.620 4.413 1.00 0.00 N ATOM 306 CA CYS A 22 -1.107 -5.835 5.381 1.00 0.00 C ATOM 307 C CYS A 22 -1.525 -6.855 6.435 1.00 0.00 C ATOM 308 O CYS A 22 -2.699 -6.947 6.794 1.00 0.00 O ATOM 309 CB CYS A 22 -0.727 -4.515 6.054 1.00 0.00 C ATOM 310 SG CYS A 22 0.085 -3.320 4.945 1.00 0.00 S ATOM 0 H CYS A 22 -2.480 -4.650 4.329 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.240 -6.225 4.847 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.626 -4.058 6.467 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.063 -4.725 6.892 1.00 0.00 H new ATOM 315 N SER A 23 -0.556 -7.620 6.928 1.00 0.00 N ATOM 316 CA SER A 23 -0.823 -8.636 7.939 1.00 0.00 C ATOM 317 C SER A 23 -1.232 -7.993 9.261 1.00 0.00 C ATOM 318 O SER A 23 -2.057 -8.533 9.999 1.00 0.00 O ATOM 319 CB SER A 23 0.411 -9.516 8.147 1.00 0.00 C ATOM 320 OG SER A 23 0.183 -10.833 7.678 1.00 0.00 O ATOM 0 H SER A 23 0.421 -7.555 6.643 1.00 0.00 H new ATOM 0 HA SER A 23 -1.647 -9.256 7.586 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.263 -9.083 7.623 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.668 -9.543 9.206 1.00 0.00 H new ATOM 0 HG SER A 23 0.987 -11.375 7.821 1.00 0.00 H new ATOM 326 N THR A 24 -0.648 -6.835 9.554 1.00 0.00 N ATOM 327 CA THR A 24 -0.949 -6.118 10.786 1.00 0.00 C ATOM 328 C THR A 24 -2.256 -5.342 10.665 1.00 0.00 C ATOM 329 O THR A 24 -2.862 -5.293 9.596 1.00 0.00 O ATOM 330 CB THR A 24 0.182 -5.141 11.159 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.030 -4.626 12.478 1.00 0.00 O ATOM 332 CG2 THR A 24 0.254 -3.991 10.165 1.00 0.00 C ATOM 0 H THR A 24 0.036 -6.374 8.954 1.00 0.00 H new ATOM 0 HA THR A 24 -1.045 -6.867 11.572 1.00 0.00 H new ATOM 0 HB THR A 24 1.126 -5.685 11.130 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.694 -4.007 12.708 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.060 -3.314 10.449 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.446 -4.384 9.167 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.692 -3.449 10.166 1.00 0.00 H new ATOM 340 N GLN A 25 -2.683 -4.736 11.769 1.00 0.00 N ATOM 341 CA GLN A 25 -3.918 -3.962 11.785 1.00 0.00 C ATOM 342 C GLN A 25 -3.623 -2.467 11.858 1.00 0.00 C ATOM 343 O GLN A 25 -3.441 -1.913 12.941 1.00 0.00 O ATOM 344 CB GLN A 25 -4.792 -4.380 12.969 1.00 0.00 C ATOM 345 CG GLN A 25 -5.077 -5.872 13.017 1.00 0.00 C ATOM 346 CD GLN A 25 -4.156 -6.612 13.967 1.00 0.00 C ATOM 347 OE1 GLN A 25 -3.153 -6.067 14.428 1.00 0.00 O ATOM 348 NE2 GLN A 25 -4.492 -7.862 14.264 1.00 0.00 N ATOM 0 H GLN A 25 -2.192 -4.766 12.663 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.455 -4.163 10.858 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.301 -4.082 13.895 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.737 -3.839 12.921 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.111 -6.031 13.322 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.972 -6.290 12.016 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.332 -8.274 13.859 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.910 -8.410 14.897 1.00 0.00 H new ATOM 357 N GLY A 26 -3.577 -1.820 10.698 1.00 0.00 N ATOM 358 CA GLY A 26 -3.303 -0.396 10.653 1.00 0.00 C ATOM 359 C GLY A 26 -2.512 0.004 9.424 1.00 0.00 C ATOM 360 O GLY A 26 -2.759 1.055 8.831 1.00 0.00 O ATOM 0 H GLY A 26 -3.725 -2.257 9.788 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.245 0.153 10.669 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.750 -0.107 11.547 1.00 0.00 H new ATOM 364 N CYS A 27 -1.555 -0.834 9.039 1.00 0.00 N ATOM 365 CA CYS A 27 -0.722 -0.563 7.874 1.00 0.00 C ATOM 366 C CYS A 27 -1.530 -0.694 6.586 1.00 0.00 C ATOM 367 O CYS A 27 -2.494 -1.458 6.518 1.00 0.00 O ATOM 368 CB CYS A 27 0.471 -1.519 7.840 1.00 0.00 C ATOM 369 SG CYS A 27 1.757 -1.147 9.076 1.00 0.00 S ATOM 0 H CYS A 27 -1.337 -1.708 9.518 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.356 0.461 7.950 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.113 -2.536 7.999 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.918 -1.490 6.846 1.00 0.00 H new ATOM 374 N THR A 28 -1.130 0.057 5.564 1.00 0.00 N ATOM 375 CA THR A 28 -1.816 0.026 4.278 1.00 0.00 C ATOM 376 C THR A 28 -0.840 -0.253 3.141 1.00 0.00 C ATOM 377 O THR A 28 0.097 0.513 2.911 1.00 0.00 O ATOM 378 CB THR A 28 -2.546 1.353 3.999 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.479 2.200 5.151 1.00 0.00 O ATOM 380 CG2 THR A 28 -4.001 1.102 3.631 1.00 0.00 C ATOM 0 H THR A 28 -0.334 0.694 5.602 1.00 0.00 H new ATOM 0 HA THR A 28 -2.549 -0.779 4.330 1.00 0.00 H new ATOM 0 HB THR A 28 -2.055 1.844 3.159 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.944 3.042 4.965 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.497 2.053 3.438 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.048 0.480 2.737 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.502 0.592 4.454 1.00 0.00 H new ATOM 388 N CYS A 29 -1.064 -1.354 2.431 1.00 0.00 N ATOM 389 CA CYS A 29 -0.204 -1.734 1.317 1.00 0.00 C ATOM 390 C CYS A 29 -0.031 -0.572 0.342 1.00 0.00 C ATOM 391 O CYS A 29 -0.891 -0.326 -0.504 1.00 0.00 O ATOM 392 CB CYS A 29 -0.788 -2.945 0.586 1.00 0.00 C ATOM 393 SG CYS A 29 -0.991 -4.420 1.635 1.00 0.00 S ATOM 0 H CYS A 29 -1.834 -1.999 2.608 1.00 0.00 H new ATOM 0 HA CYS A 29 0.775 -1.997 1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.758 -2.672 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.140 -3.196 -0.254 1.00 0.00 H new