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 126:sc= 1.28 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.054 (180deg=0) USER MOD Single : A 7 MET CE :methyl -175:sc= 0 (180deg=-0.0513) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.426 K(o=0.43,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.725 1.497 -5.552 1.00 0.00 N ATOM 2 CA GLY A 1 -10.256 1.669 -5.637 1.00 0.00 C ATOM 3 C GLY A 1 -9.552 1.311 -4.333 1.00 0.00 C ATOM 4 O GLY A 1 -10.128 0.659 -3.459 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.063 0.980 -6.389 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.963 0.960 -4.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.182 2.430 -5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.866 1.044 -6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.029 2.703 -5.898 1.00 0.00 H new ATOM 10 N CYS A 2 -8.292 1.736 -4.183 1.00 0.00 N ATOM 11 CA CYS A 2 -7.463 1.462 -2.995 1.00 0.00 C ATOM 12 C CYS A 2 -8.061 2.073 -1.703 1.00 0.00 C ATOM 13 O CYS A 2 -8.401 3.266 -1.725 1.00 0.00 O ATOM 14 CB CYS A 2 -6.053 2.012 -3.246 1.00 0.00 C ATOM 15 SG CYS A 2 -4.858 1.619 -1.943 1.00 0.00 S ATOM 0 H CYS A 2 -7.809 2.288 -4.892 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.429 0.384 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.684 1.616 -4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.112 3.095 -3.354 1.00 0.00 H new ATOM 20 N PRO A 3 -8.195 1.318 -0.587 1.00 0.00 N ATOM 21 CA PRO A 3 -8.698 1.847 0.684 1.00 0.00 C ATOM 22 C PRO A 3 -7.813 2.957 1.266 1.00 0.00 C ATOM 23 O PRO A 3 -6.595 2.956 1.078 1.00 0.00 O ATOM 24 CB PRO A 3 -8.798 0.646 1.635 1.00 0.00 C ATOM 25 CG PRO A 3 -8.961 -0.530 0.678 1.00 0.00 C ATOM 26 CD PRO A 3 -8.045 -0.130 -0.474 1.00 0.00 C ATOM 0 HA PRO A 3 -9.667 2.323 0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.906 0.544 2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.647 0.736 2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.656 -1.472 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.995 -0.652 0.354 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.010 -0.405 -0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.332 -0.630 -1.399 1.00 0.00 H new ATOM 34 N ARG A 4 -8.429 3.894 2.002 1.00 0.00 N ATOM 35 CA ARG A 4 -7.782 5.122 2.507 1.00 0.00 C ATOM 36 C ARG A 4 -6.980 4.963 3.815 1.00 0.00 C ATOM 37 O ARG A 4 -6.575 5.952 4.432 1.00 0.00 O ATOM 38 CB ARG A 4 -8.827 6.253 2.593 1.00 0.00 C ATOM 39 CG ARG A 4 -9.916 6.016 3.656 1.00 0.00 C ATOM 40 CD ARG A 4 -10.893 7.197 3.708 1.00 0.00 C ATOM 41 NE ARG A 4 -11.922 6.999 4.746 1.00 0.00 N ATOM 42 CZ ARG A 4 -13.072 6.342 4.625 1.00 0.00 C ATOM 43 NH1 ARG A 4 -13.434 5.758 3.500 1.00 0.00 N ATOM 44 NH2 ARG A 4 -13.886 6.262 5.655 1.00 0.00 N ATOM 0 H ARG A 4 -9.410 3.821 2.270 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.012 5.382 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.316 7.190 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.303 6.370 1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.459 5.099 3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.453 5.878 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.344 8.117 3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.372 7.318 2.737 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.730 7.412 5.659 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.824 5.801 2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -14.324 5.263 3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.634 6.702 6.540 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.770 5.760 5.569 1.00 0.00 H new ATOM 58 N ILE A 5 -6.764 3.725 4.256 1.00 0.00 N ATOM 59 CA ILE A 5 -5.984 3.368 5.461 1.00 0.00 C ATOM 60 C ILE A 5 -4.465 3.468 5.200 1.00 0.00 C ATOM 61 O ILE A 5 -4.016 3.315 4.060 1.00 0.00 O ATOM 62 CB ILE A 5 -6.438 1.972 5.970 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.929 1.599 7.381 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.050 0.840 5.000 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.359 2.576 8.484 1.00 0.00 C ATOM 0 H ILE A 5 -7.136 2.907 3.774 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.183 4.086 6.256 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.522 2.068 6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.290 0.602 7.633 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.840 1.548 7.361 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.389 -0.115 5.401 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.519 1.014 4.031 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.967 0.819 4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.961 2.242 9.442 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.975 3.571 8.259 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.447 2.610 8.536 1.00 0.00 H new ATOM 77 N LEU A 6 -3.663 3.719 6.244 1.00 0.00 N ATOM 78 CA LEU A 6 -2.195 3.710 6.165 1.00 0.00 C ATOM 79 C LEU A 6 -1.658 2.270 6.279 1.00 0.00 C ATOM 80 O LEU A 6 -2.094 1.505 7.143 1.00 0.00 O ATOM 81 CB LEU A 6 -1.621 4.637 7.256 1.00 0.00 C ATOM 82 CG LEU A 6 -0.099 4.885 7.155 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.281 5.632 5.867 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.366 5.700 8.369 1.00 0.00 C ATOM 0 H LEU A 6 -4.018 3.936 7.175 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.872 4.090 5.196 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.136 5.596 7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.842 4.207 8.233 1.00 0.00 H new ATOM 0 HG LEU A 6 0.394 3.913 7.134 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.360 5.784 5.839 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.025 5.044 5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.222 6.599 5.845 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.439 5.876 8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.158 6.656 8.388 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.147 5.148 9.283 1.00 0.00 H new ATOM 96 N MET A 7 -0.714 1.902 5.406 1.00 0.00 N ATOM 97 CA MET A 7 -0.229 0.520 5.228 1.00 0.00 C ATOM 98 C MET A 7 1.126 0.503 4.508 1.00 0.00 C ATOM 99 O MET A 7 1.262 1.105 3.442 1.00 0.00 O ATOM 100 CB MET A 7 -1.274 -0.350 4.482 1.00 0.00 C ATOM 101 CG MET A 7 -2.172 0.430 3.514 1.00 0.00 C ATOM 102 SD MET A 7 -3.130 -0.598 2.378 1.00 0.00 S ATOM 103 CE MET A 7 -4.076 0.709 1.560 1.00 0.00 C ATOM 0 H MET A 7 -0.252 2.569 4.787 1.00 0.00 H new ATOM 0 HA MET A 7 -0.087 0.085 6.217 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.751 -1.128 3.926 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.903 -0.852 5.218 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.860 1.045 4.094 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.551 1.110 2.931 1.00 0.00 H new ATOM 0 HE1 MET A 7 -4.798 0.262 0.877 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.603 1.300 2.309 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.398 1.353 1.001 1.00 0.00 H new ATOM 113 N ARG A 8 2.123 -0.176 5.091 1.00 0.00 N ATOM 114 CA ARG A 8 3.493 -0.294 4.558 1.00 0.00 C ATOM 115 C ARG A 8 3.632 -1.448 3.553 1.00 0.00 C ATOM 116 O ARG A 8 2.841 -2.396 3.565 1.00 0.00 O ATOM 117 CB ARG A 8 4.495 -0.477 5.712 1.00 0.00 C ATOM 118 CG ARG A 8 4.638 0.794 6.561 1.00 0.00 C ATOM 119 CD ARG A 8 5.637 0.577 7.704 1.00 0.00 C ATOM 120 NE ARG A 8 5.795 1.792 8.526 1.00 0.00 N ATOM 121 CZ ARG A 8 6.619 2.810 8.303 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.390 2.871 7.236 1.00 0.00 N ATOM 123 NH2 ARG A 8 6.678 3.799 9.169 1.00 0.00 N ATOM 0 H ARG A 8 1.998 -0.674 5.972 1.00 0.00 H new ATOM 0 HA ARG A 8 3.712 0.630 4.023 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.170 -1.301 6.347 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.468 -0.752 5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.971 1.620 5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.667 1.075 6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.298 -0.247 8.333 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.604 0.287 7.293 1.00 0.00 H new ATOM 0 HE ARG A 8 5.207 1.858 9.357 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.367 2.120 6.546 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.010 3.669 7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.094 3.781 10.005 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.308 4.584 9.005 1.00 0.00 H new ATOM 137 N CYS A 9 4.669 -1.395 2.711 1.00 0.00 N ATOM 138 CA CYS A 9 4.933 -2.375 1.646 1.00 0.00 C ATOM 139 C CYS A 9 6.391 -2.391 1.154 1.00 0.00 C ATOM 140 O CYS A 9 7.139 -1.422 1.301 1.00 0.00 O ATOM 141 CB CYS A 9 3.994 -2.079 0.467 1.00 0.00 C ATOM 142 SG CYS A 9 4.211 -0.439 -0.276 1.00 0.00 S ATOM 0 H CYS A 9 5.367 -0.652 2.750 1.00 0.00 H new ATOM 0 HA CYS A 9 4.751 -3.363 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.148 -2.836 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.963 -2.176 0.807 1.00 0.00 H new ATOM 147 N LYS A 10 6.771 -3.511 0.535 1.00 0.00 N ATOM 148 CA LYS A 10 8.014 -3.706 -0.228 1.00 0.00 C ATOM 149 C LYS A 10 7.716 -3.939 -1.725 1.00 0.00 C ATOM 150 O LYS A 10 8.552 -3.631 -2.579 1.00 0.00 O ATOM 151 CB LYS A 10 8.784 -4.904 0.363 1.00 0.00 C ATOM 152 CG LYS A 10 9.214 -4.746 1.832 1.00 0.00 C ATOM 153 CD LYS A 10 10.191 -3.583 2.059 1.00 0.00 C ATOM 154 CE LYS A 10 10.659 -3.572 3.521 1.00 0.00 C ATOM 155 NZ LYS A 10 11.627 -2.474 3.781 1.00 0.00 N ATOM 0 H LYS A 10 6.193 -4.351 0.551 1.00 0.00 H new ATOM 0 HA LYS A 10 8.623 -2.806 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.161 -5.794 0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.673 -5.078 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.328 -4.592 2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.679 -5.673 2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.049 -3.682 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.707 -2.637 1.816 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.797 -3.460 4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.121 -4.529 3.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.920 -2.499 4.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.461 -2.595 3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.178 -1.559 3.575 1.00 0.00 H new ATOM 169 N GLN A 11 6.517 -4.437 -2.049 1.00 0.00 N ATOM 170 CA GLN A 11 5.983 -4.616 -3.402 1.00 0.00 C ATOM 171 C GLN A 11 4.445 -4.527 -3.392 1.00 0.00 C ATOM 172 O GLN A 11 3.815 -4.559 -2.338 1.00 0.00 O ATOM 173 CB GLN A 11 6.482 -5.950 -3.998 1.00 0.00 C ATOM 174 CG GLN A 11 6.070 -7.193 -3.188 1.00 0.00 C ATOM 175 CD GLN A 11 6.479 -8.487 -3.894 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.691 -9.127 -4.584 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.720 -8.920 -3.774 1.00 0.00 N ATOM 0 H GLN A 11 5.857 -4.743 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 11 6.348 -3.812 -4.041 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.099 -6.048 -5.014 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.569 -5.920 -4.069 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.532 -7.155 -2.202 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.991 -7.187 -3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.388 -8.401 -3.205 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.011 -9.774 -4.251 1.00 0.00 H new ATOM 186 N ASP A 12 3.825 -4.428 -4.573 1.00 0.00 N ATOM 187 CA ASP A 12 2.367 -4.259 -4.736 1.00 0.00 C ATOM 188 C ASP A 12 1.556 -5.441 -4.167 1.00 0.00 C ATOM 189 O ASP A 12 0.399 -5.281 -3.781 1.00 0.00 O ATOM 190 CB ASP A 12 2.045 -4.102 -6.231 1.00 0.00 C ATOM 191 CG ASP A 12 2.935 -3.074 -6.946 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.701 -1.855 -6.788 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.876 -3.496 -7.662 1.00 0.00 O ATOM 0 H ASP A 12 4.326 -4.463 -5.461 1.00 0.00 H new ATOM 0 HA ASP A 12 2.080 -3.371 -4.173 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.155 -5.069 -6.722 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.002 -3.806 -6.340 1.00 0.00 H new ATOM 198 N SER A 13 2.172 -6.623 -4.084 1.00 0.00 N ATOM 199 CA SER A 13 1.599 -7.839 -3.484 1.00 0.00 C ATOM 200 C SER A 13 1.333 -7.712 -1.968 1.00 0.00 C ATOM 201 O SER A 13 0.552 -8.492 -1.415 1.00 0.00 O ATOM 202 CB SER A 13 2.545 -9.034 -3.702 1.00 0.00 C ATOM 203 OG SER A 13 3.021 -9.135 -5.039 1.00 0.00 O ATOM 0 H SER A 13 3.115 -6.769 -4.444 1.00 0.00 H new ATOM 0 HA SER A 13 0.641 -7.991 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.395 -8.944 -3.026 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.024 -9.954 -3.438 1.00 0.00 H new ATOM 0 HG SER A 13 4.000 -9.174 -5.036 1.00 0.00 H new ATOM 209 N ASP A 14 1.960 -6.745 -1.284 1.00 0.00 N ATOM 210 CA ASP A 14 1.700 -6.437 0.132 1.00 0.00 C ATOM 211 C ASP A 14 0.436 -5.572 0.319 1.00 0.00 C ATOM 212 O ASP A 14 -0.111 -5.498 1.423 1.00 0.00 O ATOM 213 CB ASP A 14 2.901 -5.692 0.737 1.00 0.00 C ATOM 214 CG ASP A 14 4.228 -6.460 0.652 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.287 -7.626 1.112 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.225 -5.863 0.180 1.00 0.00 O ATOM 0 H ASP A 14 2.672 -6.146 -1.703 1.00 0.00 H new ATOM 0 HA ASP A 14 1.542 -7.388 0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.015 -4.735 0.227 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.688 -5.472 1.783 1.00 0.00 H new ATOM 221 N CYS A 15 -0.017 -4.904 -0.747 1.00 0.00 N ATOM 222 CA CYS A 15 -1.108 -3.927 -0.731 1.00 0.00 C ATOM 223 C CYS A 15 -2.498 -4.547 -0.984 1.00 0.00 C ATOM 224 O CYS A 15 -2.625 -5.678 -1.466 1.00 0.00 O ATOM 225 CB CYS A 15 -0.779 -2.820 -1.746 1.00 0.00 C ATOM 226 SG CYS A 15 0.771 -1.934 -1.436 1.00 0.00 S ATOM 0 H CYS A 15 0.381 -5.034 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.178 -3.508 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.735 -3.262 -2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.597 -2.099 -1.753 1.00 0.00 H new ATOM 231 N LEU A 16 -3.551 -3.789 -0.646 1.00 0.00 N ATOM 232 CA LEU A 16 -4.958 -4.191 -0.811 1.00 0.00 C ATOM 233 C LEU A 16 -5.423 -4.073 -2.279 1.00 0.00 C ATOM 234 O LEU A 16 -4.652 -3.709 -3.172 1.00 0.00 O ATOM 235 CB LEU A 16 -5.843 -3.374 0.163 1.00 0.00 C ATOM 236 CG LEU A 16 -5.411 -3.411 1.646 1.00 0.00 C ATOM 237 CD1 LEU A 16 -6.350 -2.548 2.498 1.00 0.00 C ATOM 238 CD2 LEU A 16 -5.372 -4.838 2.211 1.00 0.00 C ATOM 0 H LEU A 16 -3.447 -2.859 -0.241 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.058 -5.247 -0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.854 -2.336 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.866 -3.742 0.092 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.398 -3.010 1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.032 -2.585 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.318 -1.517 2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.368 -2.928 2.416 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.063 -4.807 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.364 -5.285 2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.662 -5.436 1.640 1.00 0.00 H new ATOM 250 N ALA A 17 -6.695 -4.381 -2.546 1.00 0.00 N ATOM 251 CA ALA A 17 -7.276 -4.348 -3.891 1.00 0.00 C ATOM 252 C ALA A 17 -7.222 -2.949 -4.532 1.00 0.00 C ATOM 253 O ALA A 17 -7.549 -1.944 -3.895 1.00 0.00 O ATOM 254 CB ALA A 17 -8.719 -4.836 -3.815 1.00 0.00 C ATOM 0 H ALA A 17 -7.359 -4.664 -1.825 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.681 -5.002 -4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.163 -4.816 -4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.739 -5.855 -3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.288 -4.186 -3.151 1.00 0.00 H new ATOM 260 N GLY A 18 -6.806 -2.890 -5.802 1.00 0.00 N ATOM 261 CA GLY A 18 -6.660 -1.651 -6.579 1.00 0.00 C ATOM 262 C GLY A 18 -5.439 -0.805 -6.196 1.00 0.00 C ATOM 263 O GLY A 18 -5.140 0.172 -6.884 1.00 0.00 O ATOM 0 H GLY A 18 -6.555 -3.724 -6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.594 -1.905 -7.637 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.559 -1.048 -6.452 1.00 0.00 H new ATOM 267 N CYS A 19 -4.735 -1.155 -5.115 1.00 0.00 N ATOM 268 CA CYS A 19 -3.560 -0.416 -4.630 1.00 0.00 C ATOM 269 C CYS A 19 -2.255 -0.745 -5.378 1.00 0.00 C ATOM 270 O CYS A 19 -2.103 -1.824 -5.958 1.00 0.00 O ATOM 271 CB CYS A 19 -3.334 -0.728 -3.147 1.00 0.00 C ATOM 272 SG CYS A 19 -4.704 -0.407 -2.008 1.00 0.00 S ATOM 0 H CYS A 19 -4.966 -1.968 -4.544 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.784 0.636 -4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.065 -1.781 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.473 -0.151 -2.809 1.00 0.00 H new ATOM 277 N VAL A 20 -1.288 0.170 -5.286 1.00 0.00 N ATOM 278 CA VAL A 20 0.120 0.000 -5.687 1.00 0.00 C ATOM 279 C VAL A 20 1.035 0.330 -4.507 1.00 0.00 C ATOM 280 O VAL A 20 0.675 1.131 -3.644 1.00 0.00 O ATOM 281 CB VAL A 20 0.527 0.877 -6.896 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.186 0.395 -8.171 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.271 2.383 -6.709 1.00 0.00 C ATOM 0 H VAL A 20 -1.470 1.101 -4.911 1.00 0.00 H new ATOM 0 HA VAL A 20 0.229 -1.041 -5.992 1.00 0.00 H new ATOM 0 HB VAL A 20 1.607 0.758 -6.985 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.110 1.021 -9.012 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.091 -0.640 -8.374 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.265 0.461 -8.032 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.586 2.919 -7.604 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.792 2.553 -6.539 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.838 2.745 -5.851 1.00 0.00 H new ATOM 293 N CYS A 21 2.231 -0.258 -4.477 1.00 0.00 N ATOM 294 CA CYS A 21 3.282 0.109 -3.526 1.00 0.00 C ATOM 295 C CYS A 21 4.107 1.285 -4.073 1.00 0.00 C ATOM 296 O CYS A 21 4.948 1.118 -4.965 1.00 0.00 O ATOM 297 CB CYS A 21 4.152 -1.110 -3.206 1.00 0.00 C ATOM 298 SG CYS A 21 5.375 -0.795 -1.908 1.00 0.00 S ATOM 0 H CYS A 21 2.500 -1.007 -5.115 1.00 0.00 H new ATOM 0 HA CYS A 21 2.828 0.439 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.510 -1.935 -2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.668 -1.428 -4.112 1.00 0.00 H new ATOM 303 N GLY A 22 3.847 2.487 -3.550 1.00 0.00 N ATOM 304 CA GLY A 22 4.543 3.729 -3.921 1.00 0.00 C ATOM 305 C GLY A 22 6.005 3.794 -3.431 1.00 0.00 C ATOM 306 O GLY A 22 6.407 3.000 -2.574 1.00 0.00 O ATOM 0 H GLY A 22 3.130 2.630 -2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.528 3.832 -5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.995 4.578 -3.512 1.00 0.00 H new ATOM 310 N PRO A 23 6.804 4.752 -3.949 1.00 0.00 N ATOM 311 CA PRO A 23 8.233 4.886 -3.644 1.00 0.00 C ATOM 312 C PRO A 23 8.509 5.347 -2.204 1.00 0.00 C ATOM 313 O PRO A 23 9.614 5.147 -1.699 1.00 0.00 O ATOM 314 CB PRO A 23 8.767 5.893 -4.669 1.00 0.00 C ATOM 315 CG PRO A 23 7.553 6.770 -4.972 1.00 0.00 C ATOM 316 CD PRO A 23 6.396 5.774 -4.906 1.00 0.00 C ATOM 0 HA PRO A 23 8.731 3.919 -3.711 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.594 6.477 -4.265 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.137 5.396 -5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.440 7.571 -4.242 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.627 7.240 -5.953 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.476 6.264 -4.586 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.200 5.337 -5.885 1.00 0.00 H new ATOM 324 N ASN A 24 7.512 5.920 -1.519 1.00 0.00 N ATOM 325 CA ASN A 24 7.556 6.249 -0.088 1.00 0.00 C ATOM 326 C ASN A 24 7.543 5.018 0.851 1.00 0.00 C ATOM 327 O ASN A 24 7.734 5.171 2.061 1.00 0.00 O ATOM 328 CB ASN A 24 6.394 7.209 0.241 1.00 0.00 C ATOM 329 CG ASN A 24 4.990 6.644 0.013 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.794 5.522 -0.437 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.964 7.416 0.323 1.00 0.00 N ATOM 0 H ASN A 24 6.627 6.175 -1.957 1.00 0.00 H new ATOM 0 HA ASN A 24 8.516 6.730 0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.480 7.512 1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.507 8.109 -0.363 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.012 7.077 0.187 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.124 8.351 0.698 1.00 0.00 H new ATOM 338 N GLY A 25 7.308 3.808 0.323 1.00 0.00 N ATOM 339 CA GLY A 25 7.222 2.556 1.090 1.00 0.00 C ATOM 340 C GLY A 25 5.835 2.273 1.679 1.00 0.00 C ATOM 341 O GLY A 25 5.705 1.351 2.485 1.00 0.00 O ATOM 0 H GLY A 25 7.169 3.669 -0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.505 1.726 0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.949 2.590 1.902 1.00 0.00 H new ATOM 345 N PHE A 26 4.812 3.045 1.291 1.00 0.00 N ATOM 346 CA PHE A 26 3.410 2.831 1.663 1.00 0.00 C ATOM 347 C PHE A 26 2.533 2.519 0.438 1.00 0.00 C ATOM 348 O PHE A 26 2.826 2.910 -0.695 1.00 0.00 O ATOM 349 CB PHE A 26 2.862 4.058 2.413 1.00 0.00 C ATOM 350 CG PHE A 26 3.570 4.393 3.713 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.137 3.817 4.924 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.638 5.309 3.724 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.756 4.168 6.137 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.266 5.652 4.935 1.00 0.00 C ATOM 355 CZ PHE A 26 4.820 5.088 6.143 1.00 0.00 C ATOM 0 H PHE A 26 4.942 3.860 0.692 1.00 0.00 H new ATOM 0 HA PHE A 26 3.375 1.964 2.322 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.921 4.923 1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.806 3.891 2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.327 3.103 4.921 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.977 5.751 2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.414 3.731 7.064 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.091 6.349 4.937 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.294 5.361 7.074 1.00 0.00 H new ATOM 365 N CYS A 27 1.422 1.825 0.678 1.00 0.00 N ATOM 366 CA CYS A 27 0.400 1.530 -0.329 1.00 0.00 C ATOM 367 C CYS A 27 -0.500 2.746 -0.620 1.00 0.00 C ATOM 368 O CYS A 27 -0.809 3.538 0.278 1.00 0.00 O ATOM 369 CB CYS A 27 -0.445 0.350 0.152 1.00 0.00 C ATOM 370 SG CYS A 27 0.475 -1.181 0.433 1.00 0.00 S ATOM 0 H CYS A 27 1.201 1.443 1.598 1.00 0.00 H new ATOM 0 HA CYS A 27 0.904 1.279 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.943 0.633 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.226 0.158 -0.584 1.00 0.00 H new ATOM 375 N GLY A 28 -0.959 2.864 -1.869 1.00 0.00 N ATOM 376 CA GLY A 28 -1.898 3.891 -2.346 1.00 0.00 C ATOM 377 C GLY A 28 -2.332 3.680 -3.797 1.00 0.00 C ATOM 378 O GLY A 28 -2.196 2.543 -4.302 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.802 4.663 -4.413 1.00 0.00 O ATOM 0 H GLY A 28 -0.676 2.221 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.780 3.893 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.433 4.872 -2.251 1.00 0.00 H new TER 383 GLY A 28