USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ -121:sc= 0.111 (180deg=0) USER MOD Single : A 7 MET CE :methyl 173:sc= 0 (180deg=-0.0483) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.207) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00263 USER MOD Single : A 24 ASN : amide:sc= -1.19 K(o=-1.2,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.819 2.237 2.705 1.00 0.00 N ATOM 2 CA GLY A 1 10.561 2.482 3.467 1.00 0.00 C ATOM 3 C GLY A 1 9.329 2.140 2.620 1.00 0.00 C ATOM 4 O GLY A 1 9.447 1.702 1.492 1.00 0.00 O ATOM 0 H1 GLY A 1 12.404 1.543 3.214 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.587 1.868 1.761 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.345 3.129 2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.560 1.881 4.376 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.516 3.527 3.775 1.00 0.00 H new ATOM 10 N CYS A 2 8.174 2.354 3.202 1.00 0.00 N ATOM 11 CA CYS A 2 6.892 2.064 2.491 1.00 0.00 C ATOM 12 C CYS A 2 6.625 3.143 1.415 1.00 0.00 C ATOM 13 O CYS A 2 6.961 4.291 1.635 1.00 0.00 O ATOM 14 CB CYS A 2 5.759 2.050 3.528 1.00 0.00 C ATOM 15 SG CYS A 2 4.254 1.139 3.103 1.00 0.00 S ATOM 0 H CYS A 2 8.065 2.720 4.148 1.00 0.00 H new ATOM 0 HA CYS A 2 6.949 1.097 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.155 1.633 4.454 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.480 3.083 3.737 1.00 0.00 H new ATOM 20 N PRO A 3 6.043 2.770 0.291 1.00 0.00 N ATOM 21 CA PRO A 3 5.597 3.750 -0.741 1.00 0.00 C ATOM 22 C PRO A 3 4.557 4.760 -0.212 1.00 0.00 C ATOM 23 O PRO A 3 4.362 4.886 0.983 1.00 0.00 O ATOM 24 CB PRO A 3 5.045 2.905 -1.908 1.00 0.00 C ATOM 25 CG PRO A 3 5.179 1.411 -1.504 1.00 0.00 C ATOM 26 CD PRO A 3 5.773 1.354 -0.086 1.00 0.00 C ATOM 0 HA PRO A 3 6.431 4.376 -1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.003 3.157 -2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.601 3.106 -2.824 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.206 0.920 -1.530 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.821 0.882 -2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.078 0.888 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.688 0.762 -0.068 1.00 0.00 H new ATOM 34 N ARG A 4 3.924 5.446 -1.134 1.00 0.00 N ATOM 35 CA ARG A 4 2.883 6.470 -0.799 1.00 0.00 C ATOM 36 C ARG A 4 1.933 5.980 0.303 1.00 0.00 C ATOM 37 O ARG A 4 1.336 4.928 0.189 1.00 0.00 O ATOM 38 CB ARG A 4 2.079 6.796 -2.075 1.00 0.00 C ATOM 39 CG ARG A 4 3.032 7.375 -3.141 1.00 0.00 C ATOM 40 CD ARG A 4 2.263 7.629 -4.448 1.00 0.00 C ATOM 41 NE ARG A 4 3.252 7.588 -5.568 1.00 0.00 N ATOM 42 CZ ARG A 4 3.863 8.676 -5.958 1.00 0.00 C ATOM 43 NH1 ARG A 4 4.279 9.537 -5.069 1.00 0.00 N ATOM 44 NH2 ARG A 4 4.041 8.864 -7.235 1.00 0.00 N ATOM 0 H ARG A 4 4.091 5.335 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 4 3.385 7.362 -0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.594 5.896 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.289 7.512 -1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.472 8.305 -2.781 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.854 6.682 -3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.491 6.873 -4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.761 8.596 -4.415 1.00 0.00 H new ATOM 0 HE ARG A 4 3.452 6.702 -6.033 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.127 9.359 -4.076 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.756 10.388 -5.367 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.706 8.171 -7.904 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.515 9.705 -7.566 1.00 0.00 H new ATOM 58 N LEU A 5 1.839 6.775 1.338 1.00 0.00 N ATOM 59 CA LEU A 5 0.960 6.451 2.498 1.00 0.00 C ATOM 60 C LEU A 5 -0.459 6.095 2.049 1.00 0.00 C ATOM 61 O LEU A 5 -1.048 6.789 1.241 1.00 0.00 O ATOM 62 CB LEU A 5 0.930 7.675 3.450 1.00 0.00 C ATOM 63 CG LEU A 5 2.077 7.604 4.505 1.00 0.00 C ATOM 64 CD1 LEU A 5 1.870 6.395 5.453 1.00 0.00 C ATOM 65 CD2 LEU A 5 3.461 7.495 3.818 1.00 0.00 C ATOM 0 H LEU A 5 2.347 7.655 1.428 1.00 0.00 H new ATOM 0 HA LEU A 5 1.362 5.579 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.025 8.592 2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.033 7.718 3.959 1.00 0.00 H new ATOM 0 HG LEU A 5 2.049 8.525 5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.680 6.362 6.182 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.918 6.499 5.973 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.867 5.473 4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.241 7.447 4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.494 6.593 3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.623 8.368 3.186 1.00 0.00 H new ATOM 77 N LEU A 6 -0.946 5.014 2.601 1.00 0.00 N ATOM 78 CA LEU A 6 -2.312 4.501 2.291 1.00 0.00 C ATOM 79 C LEU A 6 -2.547 4.325 0.781 1.00 0.00 C ATOM 80 O LEU A 6 -3.163 5.144 0.124 1.00 0.00 O ATOM 81 CB LEU A 6 -3.359 5.486 2.907 1.00 0.00 C ATOM 82 CG LEU A 6 -3.683 5.058 4.367 1.00 0.00 C ATOM 83 CD1 LEU A 6 -2.540 5.490 5.315 1.00 0.00 C ATOM 84 CD2 LEU A 6 -4.993 5.738 4.816 1.00 0.00 C ATOM 0 H LEU A 6 -0.434 4.447 3.277 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.420 3.509 2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.968 6.503 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.269 5.487 2.307 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.790 3.974 4.405 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.778 5.185 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.609 5.016 5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.426 6.573 5.278 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.225 5.441 5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.875 6.821 4.770 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.806 5.433 4.157 1.00 0.00 H new ATOM 96 N MET A 7 -2.019 3.233 0.292 1.00 0.00 N ATOM 97 CA MET A 7 -2.142 2.872 -1.157 1.00 0.00 C ATOM 98 C MET A 7 -3.171 1.741 -1.189 1.00 0.00 C ATOM 99 O MET A 7 -3.166 0.915 -0.300 1.00 0.00 O ATOM 100 CB MET A 7 -0.783 2.364 -1.701 1.00 0.00 C ATOM 101 CG MET A 7 -0.091 3.470 -2.515 1.00 0.00 C ATOM 102 SD MET A 7 1.248 2.960 -3.625 1.00 0.00 S ATOM 103 CE MET A 7 0.672 3.751 -5.150 1.00 0.00 C ATOM 0 H MET A 7 -1.494 2.558 0.849 1.00 0.00 H new ATOM 0 HA MET A 7 -2.437 3.724 -1.770 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.143 2.057 -0.873 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.939 1.485 -2.327 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.850 3.977 -3.111 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.310 4.205 -1.816 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.435 3.652 -5.922 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.247 3.270 -5.484 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.481 4.808 -4.962 1.00 0.00 H new ATOM 113 N ARG A 8 -4.018 1.730 -2.188 1.00 0.00 N ATOM 114 CA ARG A 8 -5.054 0.654 -2.282 1.00 0.00 C ATOM 115 C ARG A 8 -4.372 -0.720 -2.350 1.00 0.00 C ATOM 116 O ARG A 8 -3.483 -0.928 -3.155 1.00 0.00 O ATOM 117 CB ARG A 8 -5.902 0.903 -3.543 1.00 0.00 C ATOM 118 CG ARG A 8 -7.295 0.278 -3.345 1.00 0.00 C ATOM 119 CD ARG A 8 -8.103 0.368 -4.664 1.00 0.00 C ATOM 120 NE ARG A 8 -9.471 0.906 -4.379 1.00 0.00 N ATOM 121 CZ ARG A 8 -10.267 0.332 -3.512 1.00 0.00 C ATOM 122 NH1 ARG A 8 -10.203 -0.958 -3.319 1.00 0.00 N ATOM 123 NH2 ARG A 8 -11.111 1.081 -2.859 1.00 0.00 N ATOM 0 H ARG A 8 -4.038 2.418 -2.941 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.698 0.670 -1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.993 1.973 -3.730 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.415 0.468 -4.416 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.196 -0.763 -3.039 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.826 0.796 -2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.588 1.014 -5.375 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.177 -0.617 -5.125 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.791 1.740 -4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.532 -1.520 -3.844 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.824 -1.404 -2.643 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.139 2.086 -3.030 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.743 0.662 -2.177 1.00 0.00 H new ATOM 137 N CYS A 9 -4.812 -1.612 -1.498 1.00 0.00 N ATOM 138 CA CYS A 9 -4.233 -2.987 -1.454 1.00 0.00 C ATOM 139 C CYS A 9 -5.316 -4.052 -1.273 1.00 0.00 C ATOM 140 O CYS A 9 -6.191 -3.924 -0.437 1.00 0.00 O ATOM 141 CB CYS A 9 -3.238 -3.062 -0.294 1.00 0.00 C ATOM 142 SG CYS A 9 -3.621 -2.111 1.197 1.00 0.00 S ATOM 0 H CYS A 9 -5.558 -1.442 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.734 -3.184 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.133 -4.109 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.266 -2.733 -0.662 1.00 0.00 H new ATOM 147 N LYS A 10 -5.202 -5.076 -2.080 1.00 0.00 N ATOM 148 CA LYS A 10 -6.148 -6.211 -2.059 1.00 0.00 C ATOM 149 C LYS A 10 -5.709 -7.232 -0.998 1.00 0.00 C ATOM 150 O LYS A 10 -6.526 -7.944 -0.447 1.00 0.00 O ATOM 151 CB LYS A 10 -6.167 -6.864 -3.455 1.00 0.00 C ATOM 152 CG LYS A 10 -6.719 -5.863 -4.504 1.00 0.00 C ATOM 153 CD LYS A 10 -8.264 -5.961 -4.569 1.00 0.00 C ATOM 154 CE LYS A 10 -8.854 -4.673 -5.179 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.203 -4.369 -6.486 1.00 0.00 N ATOM 0 H LYS A 10 -4.461 -5.166 -2.775 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.149 -5.860 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.160 -7.176 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.785 -7.762 -3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.422 -4.848 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.291 -6.077 -5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.556 -6.823 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.668 -6.117 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.929 -4.789 -5.319 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.711 -3.839 -4.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.778 -3.676 -7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.255 -3.976 -6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.122 -5.242 -7.045 1.00 0.00 H new ATOM 169 N GLN A 11 -4.421 -7.259 -0.754 1.00 0.00 N ATOM 170 CA GLN A 11 -3.823 -8.197 0.253 1.00 0.00 C ATOM 171 C GLN A 11 -2.851 -7.440 1.167 1.00 0.00 C ATOM 172 O GLN A 11 -2.457 -6.328 0.879 1.00 0.00 O ATOM 173 CB GLN A 11 -3.058 -9.320 -0.478 1.00 0.00 C ATOM 174 CG GLN A 11 -3.961 -9.969 -1.548 1.00 0.00 C ATOM 175 CD GLN A 11 -3.184 -11.071 -2.277 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.152 -10.835 -2.875 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.646 -12.291 -2.253 1.00 0.00 N ATOM 0 H GLN A 11 -3.743 -6.657 -1.221 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.624 -8.625 0.855 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.161 -8.914 -0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.731 -10.074 0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.853 -10.387 -1.081 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.298 -9.215 -2.260 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.511 -12.499 -1.754 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.142 -13.037 -2.733 1.00 0.00 H new ATOM 186 N ASP A 12 -2.486 -8.065 2.258 1.00 0.00 N ATOM 187 CA ASP A 12 -1.546 -7.421 3.209 1.00 0.00 C ATOM 188 C ASP A 12 -0.206 -7.155 2.501 1.00 0.00 C ATOM 189 O ASP A 12 0.265 -6.036 2.440 1.00 0.00 O ATOM 190 CB ASP A 12 -1.340 -8.354 4.415 1.00 0.00 C ATOM 191 CG ASP A 12 -0.489 -7.615 5.462 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.017 -6.651 5.988 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.633 -8.049 5.668 1.00 0.00 O ATOM 0 H ASP A 12 -2.803 -8.997 2.527 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.953 -6.471 3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.301 -8.640 4.841 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.844 -9.273 4.103 1.00 0.00 H new ATOM 198 N SER A 13 0.351 -8.223 1.985 1.00 0.00 N ATOM 199 CA SER A 13 1.650 -8.178 1.258 1.00 0.00 C ATOM 200 C SER A 13 1.603 -7.378 -0.061 1.00 0.00 C ATOM 201 O SER A 13 2.598 -7.300 -0.756 1.00 0.00 O ATOM 202 CB SER A 13 2.087 -9.628 0.974 1.00 0.00 C ATOM 203 OG SER A 13 1.024 -10.174 0.201 1.00 0.00 O ATOM 0 H SER A 13 -0.060 -9.155 2.042 1.00 0.00 H new ATOM 0 HA SER A 13 2.365 -7.655 1.894 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.031 -9.659 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.234 -10.187 1.898 1.00 0.00 H new ATOM 0 HG SER A 13 1.229 -11.105 -0.025 1.00 0.00 H new ATOM 209 N ASP A 14 0.459 -6.814 -0.364 1.00 0.00 N ATOM 210 CA ASP A 14 0.277 -6.007 -1.615 1.00 0.00 C ATOM 211 C ASP A 14 1.388 -4.957 -1.781 1.00 0.00 C ATOM 212 O ASP A 14 1.953 -4.810 -2.848 1.00 0.00 O ATOM 213 CB ASP A 14 -1.088 -5.326 -1.527 1.00 0.00 C ATOM 214 CG ASP A 14 -1.506 -4.649 -2.844 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.865 -3.675 -3.203 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.459 -5.154 -3.414 1.00 0.00 O ATOM 0 H ASP A 14 -0.377 -6.880 0.217 1.00 0.00 H new ATOM 0 HA ASP A 14 0.332 -6.662 -2.484 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.840 -6.065 -1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.066 -4.580 -0.732 1.00 0.00 H new ATOM 221 N CYS A 15 1.654 -4.268 -0.702 1.00 0.00 N ATOM 222 CA CYS A 15 2.707 -3.209 -0.699 1.00 0.00 C ATOM 223 C CYS A 15 4.098 -3.814 -0.437 1.00 0.00 C ATOM 224 O CYS A 15 4.239 -5.014 -0.298 1.00 0.00 O ATOM 225 CB CYS A 15 2.322 -2.188 0.381 1.00 0.00 C ATOM 226 SG CYS A 15 1.106 -0.936 -0.098 1.00 0.00 S ATOM 0 H CYS A 15 1.179 -4.397 0.191 1.00 0.00 H new ATOM 0 HA CYS A 15 2.765 -2.721 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.933 -2.731 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.228 -1.678 0.708 1.00 0.00 H new ATOM 231 N LEU A 16 5.083 -2.953 -0.380 1.00 0.00 N ATOM 232 CA LEU A 16 6.497 -3.390 -0.133 1.00 0.00 C ATOM 233 C LEU A 16 6.636 -4.151 1.193 1.00 0.00 C ATOM 234 O LEU A 16 5.982 -3.822 2.162 1.00 0.00 O ATOM 235 CB LEU A 16 7.412 -2.137 -0.113 1.00 0.00 C ATOM 236 CG LEU A 16 8.501 -2.180 -1.222 1.00 0.00 C ATOM 237 CD1 LEU A 16 9.418 -3.416 -1.043 1.00 0.00 C ATOM 238 CD2 LEU A 16 7.853 -2.192 -2.627 1.00 0.00 C ATOM 0 H LEU A 16 4.967 -1.946 -0.496 1.00 0.00 H new ATOM 0 HA LEU A 16 6.792 -4.068 -0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.802 -1.243 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.893 -2.057 0.862 1.00 0.00 H new ATOM 0 HG LEU A 16 9.110 -1.281 -1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.173 -3.426 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.908 -3.368 -0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.819 -4.325 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.633 -2.222 -3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.216 -3.071 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.253 -1.292 -2.759 1.00 0.00 H new ATOM 250 N ALA A 17 7.494 -5.143 1.186 1.00 0.00 N ATOM 251 CA ALA A 17 7.739 -5.978 2.406 1.00 0.00 C ATOM 252 C ALA A 17 8.030 -5.099 3.637 1.00 0.00 C ATOM 253 O ALA A 17 9.112 -4.562 3.787 1.00 0.00 O ATOM 254 CB ALA A 17 8.932 -6.910 2.132 1.00 0.00 C ATOM 0 H ALA A 17 8.045 -5.414 0.372 1.00 0.00 H new ATOM 0 HA ALA A 17 6.844 -6.561 2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.123 -7.525 3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.703 -7.553 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.816 -6.313 1.908 1.00 0.00 H new ATOM 260 N GLY A 18 7.029 -4.991 4.473 1.00 0.00 N ATOM 261 CA GLY A 18 7.131 -4.174 5.722 1.00 0.00 C ATOM 262 C GLY A 18 5.798 -3.466 5.985 1.00 0.00 C ATOM 263 O GLY A 18 5.421 -3.255 7.122 1.00 0.00 O ATOM 0 H GLY A 18 6.125 -5.445 4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.387 -4.814 6.567 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.931 -3.440 5.624 1.00 0.00 H new ATOM 267 N CYS A 19 5.121 -3.123 4.915 1.00 0.00 N ATOM 268 CA CYS A 19 3.809 -2.431 5.010 1.00 0.00 C ATOM 269 C CYS A 19 2.704 -3.445 5.312 1.00 0.00 C ATOM 270 O CYS A 19 2.903 -4.640 5.199 1.00 0.00 O ATOM 271 CB CYS A 19 3.537 -1.738 3.677 1.00 0.00 C ATOM 272 SG CYS A 19 4.878 -0.775 2.939 1.00 0.00 S ATOM 0 H CYS A 19 5.435 -3.301 3.961 1.00 0.00 H new ATOM 0 HA CYS A 19 3.828 -1.697 5.815 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.237 -2.500 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.683 -1.074 3.813 1.00 0.00 H new ATOM 277 N VAL A 20 1.568 -2.919 5.688 1.00 0.00 N ATOM 278 CA VAL A 20 0.396 -3.756 6.017 1.00 0.00 C ATOM 279 C VAL A 20 -0.887 -3.033 5.614 1.00 0.00 C ATOM 280 O VAL A 20 -0.977 -1.824 5.671 1.00 0.00 O ATOM 281 CB VAL A 20 0.353 -4.063 7.540 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.406 -5.139 7.891 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.628 -2.787 8.374 1.00 0.00 C ATOM 0 H VAL A 20 1.408 -1.916 5.781 1.00 0.00 H new ATOM 0 HA VAL A 20 0.479 -4.694 5.468 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.645 -4.429 7.781 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.370 -5.349 8.960 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.193 -6.052 7.335 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.399 -4.776 7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.592 -3.031 9.436 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.614 -2.395 8.125 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.128 -2.035 8.149 1.00 0.00 H new ATOM 293 N CYS A 21 -1.836 -3.838 5.227 1.00 0.00 N ATOM 294 CA CYS A 21 -3.176 -3.353 4.782 1.00 0.00 C ATOM 295 C CYS A 21 -4.193 -3.628 5.894 1.00 0.00 C ATOM 296 O CYS A 21 -4.421 -4.766 6.259 1.00 0.00 O ATOM 297 CB CYS A 21 -3.545 -4.098 3.479 1.00 0.00 C ATOM 298 SG CYS A 21 -4.739 -3.327 2.360 1.00 0.00 S ATOM 0 H CYS A 21 -1.734 -4.853 5.200 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.170 -2.281 4.585 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.625 -4.265 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.933 -5.079 3.755 1.00 0.00 H new ATOM 303 N GLY A 22 -4.769 -2.567 6.401 1.00 0.00 N ATOM 304 CA GLY A 22 -5.774 -2.671 7.487 1.00 0.00 C ATOM 305 C GLY A 22 -7.143 -3.088 6.921 1.00 0.00 C ATOM 306 O GLY A 22 -7.275 -3.244 5.724 1.00 0.00 O ATOM 0 H GLY A 22 -4.576 -1.613 6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.443 -3.400 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.863 -1.713 8.000 1.00 0.00 H new ATOM 310 N PRO A 23 -8.133 -3.253 7.775 1.00 0.00 N ATOM 311 CA PRO A 23 -9.539 -3.455 7.321 1.00 0.00 C ATOM 312 C PRO A 23 -9.969 -2.363 6.322 1.00 0.00 C ATOM 313 O PRO A 23 -10.864 -2.561 5.523 1.00 0.00 O ATOM 314 CB PRO A 23 -10.392 -3.447 8.596 1.00 0.00 C ATOM 315 CG PRO A 23 -9.409 -3.440 9.804 1.00 0.00 C ATOM 316 CD PRO A 23 -7.976 -3.259 9.254 1.00 0.00 C ATOM 0 HA PRO A 23 -9.658 -4.395 6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.039 -2.570 8.621 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.040 -4.323 8.632 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.658 -2.632 10.493 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.487 -4.372 10.364 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.531 -2.329 9.608 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.323 -4.069 9.579 1.00 0.00 H new ATOM 324 N ASN A 24 -9.297 -1.244 6.417 1.00 0.00 N ATOM 325 CA ASN A 24 -9.556 -0.069 5.540 1.00 0.00 C ATOM 326 C ASN A 24 -9.340 -0.365 4.045 1.00 0.00 C ATOM 327 O ASN A 24 -9.831 0.360 3.202 1.00 0.00 O ATOM 328 CB ASN A 24 -8.623 1.082 5.989 1.00 0.00 C ATOM 329 CG ASN A 24 -7.134 0.734 5.776 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.746 -0.409 5.643 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.263 1.703 5.737 1.00 0.00 N ATOM 0 H ASN A 24 -8.550 -1.095 7.095 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.606 0.204 5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.868 1.986 5.431 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.797 1.300 7.043 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.274 1.495 5.597 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.570 2.669 5.847 1.00 0.00 H new ATOM 338 N GLY A 25 -8.615 -1.421 3.762 1.00 0.00 N ATOM 339 CA GLY A 25 -8.321 -1.822 2.367 1.00 0.00 C ATOM 340 C GLY A 25 -7.133 -1.026 1.803 1.00 0.00 C ATOM 341 O GLY A 25 -6.800 -1.150 0.641 1.00 0.00 O ATOM 0 H GLY A 25 -8.207 -2.034 4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.099 -2.888 2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.201 -1.659 1.745 1.00 0.00 H new ATOM 345 N PHE A 26 -6.529 -0.230 2.652 1.00 0.00 N ATOM 346 CA PHE A 26 -5.362 0.608 2.261 1.00 0.00 C ATOM 347 C PHE A 26 -4.150 0.280 3.155 1.00 0.00 C ATOM 348 O PHE A 26 -4.288 0.005 4.332 1.00 0.00 O ATOM 349 CB PHE A 26 -5.799 2.065 2.404 1.00 0.00 C ATOM 350 CG PHE A 26 -6.540 2.480 1.119 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.881 2.186 0.954 1.00 0.00 C ATOM 352 CD2 PHE A 26 -5.876 3.146 0.108 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.544 2.553 -0.198 1.00 0.00 C ATOM 354 CE2 PHE A 26 -6.535 3.513 -1.046 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.871 3.216 -1.201 1.00 0.00 C ATOM 0 H PHE A 26 -6.809 -0.127 3.627 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.051 0.413 1.235 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.449 2.182 3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.933 2.706 2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.414 1.664 1.735 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.828 3.382 0.223 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.592 2.320 -0.314 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.003 4.034 -1.829 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.389 3.502 -2.105 1.00 0.00 H new ATOM 365 N CYS A 27 -2.995 0.322 2.541 1.00 0.00 N ATOM 366 CA CYS A 27 -1.704 0.035 3.233 1.00 0.00 C ATOM 367 C CYS A 27 -1.369 1.053 4.333 1.00 0.00 C ATOM 368 O CYS A 27 -2.041 2.053 4.493 1.00 0.00 O ATOM 369 CB CYS A 27 -0.591 0.030 2.185 1.00 0.00 C ATOM 370 SG CYS A 27 -0.526 -1.350 1.018 1.00 0.00 S ATOM 0 H CYS A 27 -2.892 0.552 1.553 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.796 -0.933 3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.672 0.951 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.363 0.067 2.711 1.00 0.00 H new ATOM 375 N GLY A 28 -0.325 0.744 5.060 1.00 0.00 N ATOM 376 CA GLY A 28 0.136 1.635 6.170 1.00 0.00 C ATOM 377 C GLY A 28 1.025 2.764 5.612 1.00 0.00 C ATOM 378 O GLY A 28 0.555 3.429 4.702 1.00 0.00 O ATOM 379 OXT GLY A 28 2.124 2.903 6.125 1.00 0.00 O ATOM 0 H GLY A 28 0.235 -0.099 4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.725 2.061 6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.692 1.054 6.905 1.00 0.00 H new TER 383 GLY A 28