USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 11 GLN : amide:sc= 1.04 K(o=2.3,f=1.5) USER MOD Set 1.2: A 13 SER OG : rot 121:sc= 1.28 USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0516 (180deg=0) USER MOD Single : A 7 MET CE :methyl 171:sc= 0 (180deg=-0.12) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.424 K(o=0.42,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.274 0.288 -5.671 1.00 0.00 N ATOM 2 CA GLY A 1 -10.889 0.799 -5.804 1.00 0.00 C ATOM 3 C GLY A 1 -10.096 0.683 -4.507 1.00 0.00 C ATOM 4 O GLY A 1 -10.584 0.157 -3.505 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.487 -0.348 -6.466 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.367 -0.234 -4.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.941 1.086 -5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.375 0.246 -6.591 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.919 1.843 -6.116 1.00 0.00 H new ATOM 10 N CYS A 2 -8.854 1.181 -4.506 1.00 0.00 N ATOM 11 CA CYS A 2 -7.948 1.128 -3.346 1.00 0.00 C ATOM 12 C CYS A 2 -8.466 1.977 -2.156 1.00 0.00 C ATOM 13 O CYS A 2 -8.825 3.142 -2.373 1.00 0.00 O ATOM 14 CB CYS A 2 -6.556 1.607 -3.783 1.00 0.00 C ATOM 15 SG CYS A 2 -5.288 1.586 -2.484 1.00 0.00 S ATOM 0 H CYS A 2 -8.442 1.638 -5.319 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.899 0.097 -2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.217 0.982 -4.609 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.643 2.623 -4.167 1.00 0.00 H new ATOM 20 N PRO A 3 -8.469 1.454 -0.908 1.00 0.00 N ATOM 21 CA PRO A 3 -8.800 2.229 0.292 1.00 0.00 C ATOM 22 C PRO A 3 -7.741 3.302 0.592 1.00 0.00 C ATOM 23 O PRO A 3 -6.650 3.298 0.020 1.00 0.00 O ATOM 24 CB PRO A 3 -8.923 1.199 1.424 1.00 0.00 C ATOM 25 CG PRO A 3 -7.993 0.075 0.980 1.00 0.00 C ATOM 26 CD PRO A 3 -8.176 0.074 -0.535 1.00 0.00 C ATOM 0 HA PRO A 3 -9.728 2.786 0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.618 1.618 2.383 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.949 0.850 1.540 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.958 0.268 1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.272 -0.881 1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.276 -0.282 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.989 -0.590 -0.829 1.00 0.00 H new ATOM 34 N ARG A 4 -8.070 4.239 1.490 1.00 0.00 N ATOM 35 CA ARG A 4 -7.196 5.351 1.916 1.00 0.00 C ATOM 36 C ARG A 4 -6.538 5.114 3.292 1.00 0.00 C ATOM 37 O ARG A 4 -6.055 6.049 3.936 1.00 0.00 O ATOM 38 CB ARG A 4 -7.989 6.675 1.871 1.00 0.00 C ATOM 39 CG ARG A 4 -8.641 7.032 0.516 1.00 0.00 C ATOM 40 CD ARG A 4 -7.661 7.325 -0.633 1.00 0.00 C ATOM 41 NE ARG A 4 -6.999 6.105 -1.123 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.077 6.014 -2.071 1.00 0.00 C ATOM 43 NH1 ARG A 4 -5.693 7.044 -2.794 1.00 0.00 N ATOM 44 NH2 ARG A 4 -5.518 4.851 -2.295 1.00 0.00 N ATOM 0 H ARG A 4 -8.977 4.249 1.957 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.365 5.411 1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.772 6.631 2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.318 7.486 2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.289 6.209 0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.279 7.905 0.658 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.198 7.800 -1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.906 8.034 -0.293 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.282 5.230 -0.683 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.109 7.962 -2.636 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.979 6.925 -3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.794 4.038 -1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.806 4.758 -3.020 1.00 0.00 H new ATOM 58 N ILE A 5 -6.522 3.861 3.758 1.00 0.00 N ATOM 59 CA ILE A 5 -5.868 3.425 5.008 1.00 0.00 C ATOM 60 C ILE A 5 -4.334 3.373 4.852 1.00 0.00 C ATOM 61 O ILE A 5 -3.822 3.084 3.765 1.00 0.00 O ATOM 62 CB ILE A 5 -6.478 2.074 5.472 1.00 0.00 C ATOM 63 CG1 ILE A 5 -6.104 1.664 6.914 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.115 0.908 4.529 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.539 2.668 7.989 1.00 0.00 C ATOM 0 H ILE A 5 -6.977 3.093 3.264 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.059 4.159 5.791 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.552 2.261 5.443 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.556 0.697 7.133 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.024 1.532 6.973 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.566 -0.013 4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.490 1.119 3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.032 0.793 4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.238 2.303 8.971 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.066 3.632 7.799 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.623 2.784 7.962 1.00 0.00 H new ATOM 77 N LEU A 6 -3.591 3.636 5.934 1.00 0.00 N ATOM 78 CA LEU A 6 -2.133 3.480 5.976 1.00 0.00 C ATOM 79 C LEU A 6 -1.762 1.987 5.968 1.00 0.00 C ATOM 80 O LEU A 6 -2.300 1.200 6.753 1.00 0.00 O ATOM 81 CB LEU A 6 -1.583 4.248 7.198 1.00 0.00 C ATOM 82 CG LEU A 6 -0.040 4.268 7.332 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.400 5.534 8.083 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.509 3.049 8.095 1.00 0.00 C ATOM 0 H LEU A 6 -3.989 3.966 6.813 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.668 3.910 5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.940 5.277 7.150 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.003 3.807 8.102 1.00 0.00 H new ATOM 0 HG LEU A 6 0.359 4.246 6.318 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.486 5.544 8.175 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.075 6.416 7.531 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.048 5.542 9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.595 3.118 8.157 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.088 3.029 9.100 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.233 2.136 7.568 1.00 0.00 H new ATOM 96 N MET A 7 -0.814 1.609 5.106 1.00 0.00 N ATOM 97 CA MET A 7 -0.285 0.243 4.986 1.00 0.00 C ATOM 98 C MET A 7 1.131 0.290 4.406 1.00 0.00 C ATOM 99 O MET A 7 1.352 0.961 3.398 1.00 0.00 O ATOM 100 CB MET A 7 -1.234 -0.596 4.108 1.00 0.00 C ATOM 101 CG MET A 7 -0.816 -2.070 3.994 1.00 0.00 C ATOM 102 SD MET A 7 -0.759 -3.002 5.550 1.00 0.00 S ATOM 103 CE MET A 7 -2.523 -3.019 5.966 1.00 0.00 C ATOM 0 H MET A 7 -0.380 2.261 4.453 1.00 0.00 H new ATOM 0 HA MET A 7 -0.228 -0.228 5.967 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.241 -0.543 4.521 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.275 -0.159 3.110 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.508 -2.572 3.318 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.170 -2.113 3.531 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.691 -3.687 6.811 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.844 -2.012 6.231 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.096 -3.369 5.107 1.00 0.00 H new ATOM 113 N ARG A 8 2.085 -0.403 5.038 1.00 0.00 N ATOM 114 CA ARG A 8 3.484 -0.489 4.588 1.00 0.00 C ATOM 115 C ARG A 8 3.683 -1.634 3.586 1.00 0.00 C ATOM 116 O ARG A 8 2.960 -2.632 3.620 1.00 0.00 O ATOM 117 CB ARG A 8 4.423 -0.651 5.796 1.00 0.00 C ATOM 118 CG ARG A 8 4.482 0.636 6.632 1.00 0.00 C ATOM 119 CD ARG A 8 5.405 0.481 7.844 1.00 0.00 C ATOM 120 NE ARG A 8 5.487 1.735 8.618 1.00 0.00 N ATOM 121 CZ ARG A 8 4.639 2.163 9.548 1.00 0.00 C ATOM 122 NH1 ARG A 8 3.573 1.471 9.901 1.00 0.00 N ATOM 123 NH2 ARG A 8 4.855 3.315 10.145 1.00 0.00 N ATOM 0 H ARG A 8 1.906 -0.930 5.892 1.00 0.00 H new ATOM 0 HA ARG A 8 3.731 0.441 4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.079 -1.477 6.419 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.424 -0.909 5.450 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.834 1.459 6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.479 0.897 6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.037 -0.321 8.484 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.401 0.191 7.511 1.00 0.00 H new ATOM 0 HE ARG A 8 6.283 2.341 8.417 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.377 0.575 9.456 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.945 1.832 10.619 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.670 3.875 9.894 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.208 3.648 10.859 1.00 0.00 H new ATOM 137 N CYS A 9 4.679 -1.505 2.705 1.00 0.00 N ATOM 138 CA CYS A 9 4.915 -2.436 1.593 1.00 0.00 C ATOM 139 C CYS A 9 6.361 -2.436 1.071 1.00 0.00 C ATOM 140 O CYS A 9 7.102 -1.458 1.199 1.00 0.00 O ATOM 141 CB CYS A 9 3.939 -2.091 0.456 1.00 0.00 C ATOM 142 SG CYS A 9 4.149 -0.435 -0.251 1.00 0.00 S ATOM 0 H CYS A 9 5.354 -0.741 2.743 1.00 0.00 H new ATOM 0 HA CYS A 9 4.744 -3.444 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.055 -2.827 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.920 -2.184 0.831 1.00 0.00 H new ATOM 147 N LYS A 10 6.744 -3.555 0.450 1.00 0.00 N ATOM 148 CA LYS A 10 7.977 -3.733 -0.334 1.00 0.00 C ATOM 149 C LYS A 10 7.655 -3.926 -1.833 1.00 0.00 C ATOM 150 O LYS A 10 8.473 -3.589 -2.692 1.00 0.00 O ATOM 151 CB LYS A 10 8.750 -4.946 0.215 1.00 0.00 C ATOM 152 CG LYS A 10 9.255 -4.725 1.650 1.00 0.00 C ATOM 153 CD LYS A 10 10.060 -5.941 2.137 1.00 0.00 C ATOM 154 CE LYS A 10 10.529 -5.792 3.593 1.00 0.00 C ATOM 155 NZ LYS A 10 11.578 -4.749 3.755 1.00 0.00 N ATOM 0 H LYS A 10 6.179 -4.403 0.479 1.00 0.00 H new ATOM 0 HA LYS A 10 8.592 -2.838 -0.243 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.105 -5.824 0.192 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.598 -5.157 -0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.878 -3.831 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.409 -4.552 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.448 -6.838 2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.927 -6.080 1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.674 -5.543 4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.916 -6.748 3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.858 -4.690 4.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.407 -4.997 3.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.204 -3.829 3.446 1.00 0.00 H new ATOM 169 N GLN A 11 6.454 -4.424 -2.147 1.00 0.00 N ATOM 170 CA GLN A 11 5.893 -4.566 -3.492 1.00 0.00 C ATOM 171 C GLN A 11 4.355 -4.462 -3.450 1.00 0.00 C ATOM 172 O GLN A 11 3.745 -4.504 -2.383 1.00 0.00 O ATOM 173 CB GLN A 11 6.367 -5.890 -4.128 1.00 0.00 C ATOM 174 CG GLN A 11 5.962 -7.148 -3.336 1.00 0.00 C ATOM 175 CD GLN A 11 6.334 -8.430 -4.084 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.515 -9.050 -4.754 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.576 -8.872 -4.023 1.00 0.00 N ATOM 0 H GLN A 11 5.812 -4.757 -1.427 1.00 0.00 H new ATOM 0 HA GLN A 11 6.254 -3.751 -4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.960 -5.962 -5.137 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.453 -5.867 -4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.452 -7.139 -2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.888 -7.132 -3.152 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.270 -8.369 -3.470 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.842 -9.717 -4.528 1.00 0.00 H new ATOM 186 N ASP A 12 3.715 -4.342 -4.617 1.00 0.00 N ATOM 187 CA ASP A 12 2.256 -4.157 -4.755 1.00 0.00 C ATOM 188 C ASP A 12 1.443 -5.333 -4.178 1.00 0.00 C ATOM 189 O ASP A 12 0.298 -5.161 -3.763 1.00 0.00 O ATOM 190 CB ASP A 12 1.915 -3.990 -6.246 1.00 0.00 C ATOM 191 CG ASP A 12 2.821 -2.985 -6.977 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.653 -1.760 -6.782 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.709 -3.432 -7.742 1.00 0.00 O ATOM 0 H ASP A 12 4.201 -4.370 -5.514 1.00 0.00 H new ATOM 0 HA ASP A 12 1.984 -3.269 -4.184 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.991 -4.960 -6.738 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.878 -3.666 -6.339 1.00 0.00 H new ATOM 198 N SER A 13 2.045 -6.523 -4.120 1.00 0.00 N ATOM 199 CA SER A 13 1.469 -7.741 -3.524 1.00 0.00 C ATOM 200 C SER A 13 1.236 -7.631 -2.002 1.00 0.00 C ATOM 201 O SER A 13 0.454 -8.407 -1.444 1.00 0.00 O ATOM 202 CB SER A 13 2.393 -8.944 -3.780 1.00 0.00 C ATOM 203 OG SER A 13 2.833 -9.036 -5.130 1.00 0.00 O ATOM 0 H SER A 13 2.980 -6.675 -4.499 1.00 0.00 H new ATOM 0 HA SER A 13 0.499 -7.875 -4.003 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.262 -8.872 -3.126 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.868 -9.861 -3.513 1.00 0.00 H new ATOM 0 HG SER A 13 3.812 -9.001 -5.158 1.00 0.00 H new ATOM 209 N ASP A 14 1.895 -6.686 -1.315 1.00 0.00 N ATOM 210 CA ASP A 14 1.678 -6.404 0.112 1.00 0.00 C ATOM 211 C ASP A 14 0.447 -5.505 0.353 1.00 0.00 C ATOM 212 O ASP A 14 -0.071 -5.441 1.472 1.00 0.00 O ATOM 213 CB ASP A 14 2.914 -5.710 0.704 1.00 0.00 C ATOM 214 CG ASP A 14 4.219 -6.505 0.556 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.266 -7.686 0.983 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.213 -5.918 0.067 1.00 0.00 O ATOM 0 H ASP A 14 2.603 -6.088 -1.741 1.00 0.00 H new ATOM 0 HA ASP A 14 1.502 -7.363 0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.037 -4.740 0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.737 -5.520 1.763 1.00 0.00 H new ATOM 221 N CYS A 15 -0.015 -4.801 -0.686 1.00 0.00 N ATOM 222 CA CYS A 15 -1.093 -3.813 -0.622 1.00 0.00 C ATOM 223 C CYS A 15 -2.500 -4.414 -0.806 1.00 0.00 C ATOM 224 O CYS A 15 -2.665 -5.573 -1.209 1.00 0.00 O ATOM 225 CB CYS A 15 -0.799 -2.702 -1.647 1.00 0.00 C ATOM 226 SG CYS A 15 0.716 -1.767 -1.308 1.00 0.00 S ATOM 0 H CYS A 15 0.366 -4.908 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.110 -3.396 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.724 -3.148 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.642 -2.012 -1.671 1.00 0.00 H new ATOM 231 N LEU A 16 -3.528 -3.609 -0.496 1.00 0.00 N ATOM 232 CA LEU A 16 -4.943 -3.974 -0.641 1.00 0.00 C ATOM 233 C LEU A 16 -5.361 -4.000 -2.130 1.00 0.00 C ATOM 234 O LEU A 16 -4.575 -3.676 -3.025 1.00 0.00 O ATOM 235 CB LEU A 16 -5.833 -3.033 0.214 1.00 0.00 C ATOM 236 CG LEU A 16 -5.563 -2.914 1.735 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.339 -4.277 2.405 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.410 -1.955 2.085 1.00 0.00 C ATOM 0 H LEU A 16 -3.394 -2.666 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.088 -4.986 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.757 -2.033 -0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.867 -3.355 0.088 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.478 -2.480 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.154 -4.133 3.470 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.225 -4.898 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.479 -4.769 1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.279 -1.923 3.167 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.490 -2.307 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.644 -0.956 1.718 1.00 0.00 H new ATOM 250 N ALA A 17 -6.608 -4.388 -2.414 1.00 0.00 N ATOM 251 CA ALA A 17 -7.122 -4.527 -3.781 1.00 0.00 C ATOM 252 C ALA A 17 -7.087 -3.211 -4.579 1.00 0.00 C ATOM 253 O ALA A 17 -7.505 -2.159 -4.088 1.00 0.00 O ATOM 254 CB ALA A 17 -8.551 -5.057 -3.714 1.00 0.00 C ATOM 0 H ALA A 17 -7.295 -4.616 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.471 -5.223 -4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.947 -5.165 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.556 -6.027 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.172 -4.358 -3.154 1.00 0.00 H new ATOM 260 N GLY A 18 -6.592 -3.276 -5.821 1.00 0.00 N ATOM 261 CA GLY A 18 -6.471 -2.133 -6.739 1.00 0.00 C ATOM 262 C GLY A 18 -5.334 -1.161 -6.397 1.00 0.00 C ATOM 263 O GLY A 18 -5.055 -0.253 -7.182 1.00 0.00 O ATOM 0 H GLY A 18 -6.255 -4.148 -6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.318 -2.510 -7.750 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.413 -1.584 -6.742 1.00 0.00 H new ATOM 267 N CYS A 19 -4.682 -1.327 -5.242 1.00 0.00 N ATOM 268 CA CYS A 19 -3.591 -0.454 -4.783 1.00 0.00 C ATOM 269 C CYS A 19 -2.243 -0.712 -5.482 1.00 0.00 C ATOM 270 O CYS A 19 -2.018 -1.779 -6.060 1.00 0.00 O ATOM 271 CB CYS A 19 -3.385 -0.651 -3.277 1.00 0.00 C ATOM 272 SG CYS A 19 -4.825 -0.371 -2.221 1.00 0.00 S ATOM 0 H CYS A 19 -4.898 -2.081 -4.589 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.897 0.562 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.034 -1.669 -3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.588 0.018 -2.952 1.00 0.00 H new ATOM 277 N VAL A 20 -1.327 0.252 -5.357 1.00 0.00 N ATOM 278 CA VAL A 20 0.097 0.140 -5.718 1.00 0.00 C ATOM 279 C VAL A 20 0.977 0.423 -4.501 1.00 0.00 C ATOM 280 O VAL A 20 0.586 1.171 -3.605 1.00 0.00 O ATOM 281 CB VAL A 20 0.518 1.087 -6.867 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.159 0.667 -8.183 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.235 2.577 -6.603 1.00 0.00 C ATOM 0 H VAL A 20 -1.563 1.172 -4.986 1.00 0.00 H new ATOM 0 HA VAL A 20 0.236 -0.883 -6.068 1.00 0.00 H new ATOM 0 HB VAL A 20 1.601 0.987 -6.938 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.147 1.343 -8.982 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.137 -0.351 -8.436 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.242 0.711 -8.065 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.562 3.167 -7.460 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.834 2.723 -6.449 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.777 2.898 -5.714 1.00 0.00 H new ATOM 293 N CYS A 21 2.182 -0.149 -4.479 1.00 0.00 N ATOM 294 CA CYS A 21 3.220 0.192 -3.507 1.00 0.00 C ATOM 295 C CYS A 21 4.068 1.359 -4.036 1.00 0.00 C ATOM 296 O CYS A 21 4.895 1.191 -4.939 1.00 0.00 O ATOM 297 CB CYS A 21 4.073 -1.043 -3.198 1.00 0.00 C ATOM 298 SG CYS A 21 5.301 -0.757 -1.897 1.00 0.00 S ATOM 0 H CYS A 21 2.467 -0.869 -5.143 1.00 0.00 H new ATOM 0 HA CYS A 21 2.759 0.515 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.419 -1.862 -2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.584 -1.360 -4.107 1.00 0.00 H new ATOM 303 N GLY A 22 3.842 2.557 -3.489 1.00 0.00 N ATOM 304 CA GLY A 22 4.564 3.787 -3.844 1.00 0.00 C ATOM 305 C GLY A 22 6.033 3.804 -3.376 1.00 0.00 C ATOM 306 O GLY A 22 6.424 2.985 -2.535 1.00 0.00 O ATOM 0 H GLY A 22 3.135 2.704 -2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.536 3.914 -4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.044 4.641 -3.409 1.00 0.00 H new ATOM 310 N PRO A 23 6.852 4.747 -3.889 1.00 0.00 N ATOM 311 CA PRO A 23 8.287 4.839 -3.596 1.00 0.00 C ATOM 312 C PRO A 23 8.586 5.268 -2.149 1.00 0.00 C ATOM 313 O PRO A 23 9.687 5.026 -1.655 1.00 0.00 O ATOM 314 CB PRO A 23 8.837 5.851 -4.608 1.00 0.00 C ATOM 315 CG PRO A 23 7.643 6.762 -4.884 1.00 0.00 C ATOM 316 CD PRO A 23 6.463 5.795 -4.826 1.00 0.00 C ATOM 0 HA PRO A 23 8.761 3.862 -3.686 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.681 6.408 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.187 5.361 -5.517 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.556 7.552 -4.139 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.721 7.248 -5.856 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.558 6.302 -4.491 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.250 5.379 -5.811 1.00 0.00 H new ATOM 324 N ASN A 24 7.608 5.856 -1.448 1.00 0.00 N ATOM 325 CA ASN A 24 7.666 6.151 -0.011 1.00 0.00 C ATOM 326 C ASN A 24 7.625 4.900 0.901 1.00 0.00 C ATOM 327 O ASN A 24 7.839 5.020 2.111 1.00 0.00 O ATOM 328 CB ASN A 24 6.528 7.131 0.343 1.00 0.00 C ATOM 329 CG ASN A 24 5.109 6.607 0.104 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.884 5.505 -0.380 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.104 7.394 0.441 1.00 0.00 N ATOM 0 H ASN A 24 6.730 6.148 -1.877 1.00 0.00 H new ATOM 0 HA ASN A 24 8.639 6.603 0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.623 7.406 1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.663 8.043 -0.239 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.143 7.084 0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.289 8.312 0.844 1.00 0.00 H new ATOM 338 N GLY A 25 7.341 3.710 0.349 1.00 0.00 N ATOM 339 CA GLY A 25 7.218 2.446 1.092 1.00 0.00 C ATOM 340 C GLY A 25 5.825 2.195 1.680 1.00 0.00 C ATOM 341 O GLY A 25 5.671 1.267 2.477 1.00 0.00 O ATOM 0 H GLY A 25 7.186 3.597 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.473 1.621 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.948 2.441 1.901 1.00 0.00 H new ATOM 345 N PHE A 26 4.822 3.000 1.303 1.00 0.00 N ATOM 346 CA PHE A 26 3.417 2.821 1.684 1.00 0.00 C ATOM 347 C PHE A 26 2.515 2.573 0.463 1.00 0.00 C ATOM 348 O PHE A 26 2.819 2.960 -0.669 1.00 0.00 O ATOM 349 CB PHE A 26 2.913 4.040 2.476 1.00 0.00 C ATOM 350 CG PHE A 26 3.657 4.327 3.767 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.782 5.175 3.764 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.211 3.769 4.981 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.459 5.460 4.963 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.882 4.064 6.181 1.00 0.00 C ATOM 355 CZ PHE A 26 5.008 4.906 6.173 1.00 0.00 C ATOM 0 H PHE A 26 4.971 3.815 0.709 1.00 0.00 H new ATOM 0 HA PHE A 26 3.365 1.936 2.318 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.977 4.920 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.859 3.891 2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.126 5.608 2.836 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.353 3.114 4.990 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.325 6.105 4.954 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.531 3.643 7.112 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.525 5.127 7.095 1.00 0.00 H new ATOM 365 N CYS A 27 1.370 1.938 0.706 1.00 0.00 N ATOM 366 CA CYS A 27 0.337 1.671 -0.298 1.00 0.00 C ATOM 367 C CYS A 27 -0.505 2.915 -0.641 1.00 0.00 C ATOM 368 O CYS A 27 -0.696 3.808 0.193 1.00 0.00 O ATOM 369 CB CYS A 27 -0.558 0.537 0.208 1.00 0.00 C ATOM 370 SG CYS A 27 0.343 -0.998 0.543 1.00 0.00 S ATOM 0 H CYS A 27 1.127 1.585 1.631 1.00 0.00 H new ATOM 0 HA CYS A 27 0.834 1.381 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.061 0.860 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.334 0.340 -0.531 1.00 0.00 H new ATOM 375 N GLY A 28 -1.049 2.947 -1.863 1.00 0.00 N ATOM 376 CA GLY A 28 -1.950 3.992 -2.374 1.00 0.00 C ATOM 377 C GLY A 28 -2.618 3.630 -3.701 1.00 0.00 C ATOM 378 O GLY A 28 -3.459 4.441 -4.152 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.314 2.552 -4.258 1.00 0.00 O ATOM 0 H GLY A 28 -0.868 2.217 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.722 4.190 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.386 4.916 -2.501 1.00 0.00 H new TER 383 GLY A 28