USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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+ -171:sc= 0 (180deg=-0.0713) USER MOD Single : A 5 LYS NZ :NH3+ -148:sc= 0.797 (180deg=-0.201) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.903 X(o=-0.9,f=-0.47) USER MOD Single : A 12 SER OG : rot 95:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.320 -2.475 1.224 1.00 0.00 N ATOM 2 CA GLY A 1 10.669 -3.402 0.319 1.00 0.00 C ATOM 3 C GLY A 1 9.167 -3.215 0.298 1.00 0.00 C ATOM 4 O GLY A 1 8.541 -3.250 -0.760 1.00 0.00 O ATOM 0 H1 GLY A 1 12.351 -2.531 1.096 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.998 -1.507 1.020 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.079 -2.721 2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.065 -3.265 -0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.903 -4.424 0.617 1.00 0.00 H new ATOM 8 N CYS A 2 8.593 -3.017 1.474 1.00 0.00 N ATOM 9 CA CYS A 2 7.157 -2.819 1.600 1.00 0.00 C ATOM 10 C CYS A 2 6.766 -1.387 1.248 1.00 0.00 C ATOM 11 O CYS A 2 5.726 -1.151 0.637 1.00 0.00 O ATOM 12 CB CYS A 2 6.696 -3.172 3.016 1.00 0.00 C ATOM 13 SG CYS A 2 7.807 -2.585 4.334 1.00 0.00 S ATOM 0 H CYS A 2 9.101 -2.989 2.358 1.00 0.00 H new ATOM 0 HA CYS A 2 6.658 -3.483 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.704 -2.750 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.599 -4.255 3.094 1.00 0.00 H new ATOM 18 N ALA A 3 7.606 -0.435 1.636 1.00 0.00 N ATOM 19 CA ALA A 3 7.353 0.975 1.364 1.00 0.00 C ATOM 20 C ALA A 3 7.295 1.246 -0.137 1.00 0.00 C ATOM 21 O ALA A 3 8.059 0.669 -0.908 1.00 0.00 O ATOM 22 CB ALA A 3 8.423 1.838 2.017 1.00 0.00 C ATOM 0 H ALA A 3 8.473 -0.615 2.143 1.00 0.00 H new ATOM 0 HA ALA A 3 6.383 1.232 1.789 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.222 2.888 1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.413 1.676 3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.401 1.569 1.618 1.00 0.00 H new ATOM 28 N GLY A 4 6.383 2.121 -0.542 1.00 0.00 N ATOM 29 CA GLY A 4 6.247 2.448 -1.953 1.00 0.00 C ATOM 30 C GLY A 4 5.134 1.672 -2.638 1.00 0.00 C ATOM 31 O GLY A 4 4.573 2.132 -3.632 1.00 0.00 O ATOM 0 H GLY A 4 5.736 2.610 0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.054 3.516 -2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.190 2.244 -2.460 1.00 0.00 H new ATOM 35 N LYS A 5 4.824 0.493 -2.106 1.00 0.00 N ATOM 36 CA LYS A 5 3.782 -0.370 -2.648 1.00 0.00 C ATOM 37 C LYS A 5 2.455 0.358 -2.800 1.00 0.00 C ATOM 38 O LYS A 5 2.090 1.157 -1.958 1.00 0.00 O ATOM 39 CB LYS A 5 3.561 -1.549 -1.714 1.00 0.00 C ATOM 40 CG LYS A 5 4.034 -2.869 -2.260 1.00 0.00 C ATOM 41 CD LYS A 5 5.509 -3.105 -1.989 1.00 0.00 C ATOM 42 CE LYS A 5 5.902 -4.548 -2.274 1.00 0.00 C ATOM 43 NZ LYS A 5 5.148 -5.510 -1.421 1.00 0.00 N ATOM 0 H LYS A 5 5.291 0.109 -1.284 1.00 0.00 H new ATOM 0 HA LYS A 5 4.118 -0.698 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.075 -1.353 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.498 -1.623 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.451 -3.675 -1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.854 -2.902 -3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.106 -2.435 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.733 -2.864 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.718 -4.773 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.971 -4.673 -2.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.745 -6.338 -1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.884 -5.048 -0.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.288 -5.816 -1.920 1.00 0.00 H new ATOM 57 N SER A 6 1.721 0.048 -3.849 1.00 0.00 N ATOM 58 CA SER A 6 0.417 0.654 -4.050 1.00 0.00 C ATOM 59 C SER A 6 -0.586 -0.016 -3.110 1.00 0.00 C ATOM 60 O SER A 6 -0.482 -1.217 -2.856 1.00 0.00 O ATOM 61 CB SER A 6 -0.011 0.500 -5.505 1.00 0.00 C ATOM 62 OG SER A 6 1.045 0.874 -6.377 1.00 0.00 O ATOM 0 H SER A 6 2.001 -0.615 -4.572 1.00 0.00 H new ATOM 0 HA SER A 6 0.460 1.720 -3.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.301 -0.533 -5.697 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.887 1.118 -5.700 1.00 0.00 H new ATOM 0 HG SER A 6 0.755 0.768 -7.307 1.00 0.00 H new ATOM 68 N CYS A 7 -1.523 0.751 -2.573 1.00 0.00 N ATOM 69 CA CYS A 7 -2.498 0.205 -1.641 1.00 0.00 C ATOM 70 C CYS A 7 -3.737 1.086 -1.574 1.00 0.00 C ATOM 71 O CYS A 7 -3.815 2.119 -2.241 1.00 0.00 O ATOM 72 CB CYS A 7 -1.870 0.079 -0.247 1.00 0.00 C ATOM 73 SG CYS A 7 -1.673 1.654 0.652 1.00 0.00 S ATOM 0 H CYS A 7 -1.629 1.747 -2.765 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.798 -0.782 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.485 -0.591 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.891 -0.391 -0.346 1.00 0.00 H new ATOM 78 N ASN A 8 -4.702 0.671 -0.765 1.00 0.00 N ATOM 79 CA ASN A 8 -5.942 1.418 -0.595 1.00 0.00 C ATOM 80 C ASN A 8 -6.577 1.103 0.751 1.00 0.00 C ATOM 81 O ASN A 8 -6.458 -0.013 1.262 1.00 0.00 O ATOM 82 CB ASN A 8 -6.960 1.134 -1.714 1.00 0.00 C ATOM 83 CG ASN A 8 -6.619 -0.074 -2.567 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.973 0.049 -3.603 1.00 0.00 O ATOM 85 ND2 ASN A 8 -7.031 -1.245 -2.119 1.00 0.00 N ATOM 0 H ASN A 8 -4.650 -0.185 -0.212 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.676 2.474 -0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.943 0.985 -1.267 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.032 2.011 -2.357 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.815 -2.095 -2.640 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.566 -1.300 -1.252 1.00 0.00 H new ATOM 92 N ILE A 9 -7.253 2.104 1.311 1.00 0.00 N ATOM 93 CA ILE A 9 -7.931 1.993 2.608 1.00 0.00 C ATOM 94 C ILE A 9 -8.965 0.860 2.611 1.00 0.00 C ATOM 95 O ILE A 9 -9.403 0.410 3.667 1.00 0.00 O ATOM 96 CB ILE A 9 -8.630 3.325 2.977 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.665 4.500 2.803 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.153 3.284 4.408 1.00 0.00 C ATOM 99 CD1 ILE A 9 -8.305 5.853 3.037 1.00 0.00 C ATOM 0 H ILE A 9 -7.348 3.022 0.878 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.166 1.766 3.350 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.477 3.462 2.304 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.830 4.378 3.493 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.251 4.473 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.640 4.230 4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.872 2.471 4.510 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.322 3.122 5.095 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.561 6.637 2.896 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.122 5.996 2.329 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.694 5.901 4.054 1.00 0.00 H new ATOM 111 N LEU A 10 -9.341 0.403 1.417 1.00 0.00 N ATOM 112 CA LEU A 10 -10.315 -0.677 1.253 1.00 0.00 C ATOM 113 C LEU A 10 -9.946 -1.913 2.074 1.00 0.00 C ATOM 114 O LEU A 10 -10.816 -2.688 2.462 1.00 0.00 O ATOM 115 CB LEU A 10 -10.424 -1.058 -0.223 1.00 0.00 C ATOM 116 CG LEU A 10 -10.933 0.050 -1.145 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.763 -0.352 -2.599 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.392 0.364 -0.846 1.00 0.00 C ATOM 0 H LEU A 10 -8.980 0.770 0.537 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.275 -0.310 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.442 -1.377 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.089 -1.917 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.344 0.949 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.130 0.447 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.708 -0.529 -2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.329 -1.263 -2.793 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.738 1.155 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.996 -0.530 -1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.489 0.693 0.189 1.00 0.00 H new ATOM 130 N GLY A 11 -8.654 -2.099 2.332 1.00 0.00 N ATOM 131 CA GLY A 11 -8.213 -3.246 3.103 1.00 0.00 C ATOM 132 C GLY A 11 -7.867 -4.427 2.223 1.00 0.00 C ATOM 133 O GLY A 11 -7.187 -5.354 2.654 1.00 0.00 O ATOM 0 H GLY A 11 -7.907 -1.477 2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.341 -2.969 3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.997 -3.534 3.803 1.00 0.00 H new ATOM 137 N SER A 12 -8.339 -4.380 0.987 1.00 0.00 N ATOM 138 CA SER A 12 -8.087 -5.434 0.020 1.00 0.00 C ATOM 139 C SER A 12 -6.625 -5.434 -0.397 1.00 0.00 C ATOM 140 O SER A 12 -6.029 -6.485 -0.632 1.00 0.00 O ATOM 141 CB SER A 12 -8.984 -5.228 -1.200 1.00 0.00 C ATOM 142 OG SER A 12 -8.888 -3.892 -1.673 1.00 0.00 O ATOM 0 H SER A 12 -8.906 -3.612 0.628 1.00 0.00 H new ATOM 0 HA SER A 12 -8.312 -6.398 0.476 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.696 -5.921 -1.991 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.018 -5.454 -0.940 1.00 0.00 H new ATOM 0 HG SER A 12 -8.228 -3.848 -2.396 1.00 0.00 H new ATOM 148 N ASP A 13 -6.062 -4.237 -0.490 1.00 0.00 N ATOM 149 CA ASP A 13 -4.680 -4.062 -0.890 1.00 0.00 C ATOM 150 C ASP A 13 -3.912 -3.285 0.170 1.00 0.00 C ATOM 151 O ASP A 13 -3.511 -2.161 -0.074 1.00 0.00 O ATOM 152 CB ASP A 13 -4.599 -3.297 -2.220 1.00 0.00 C ATOM 153 CG ASP A 13 -5.482 -3.882 -3.306 1.00 0.00 C ATOM 154 OD1 ASP A 13 -6.727 -3.740 -3.198 1.00 0.00 O ATOM 155 OD2 ASP A 13 -4.945 -4.474 -4.262 1.00 0.00 O ATOM 0 H ASP A 13 -6.552 -3.365 -0.290 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.238 -5.051 -1.009 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.883 -2.258 -2.051 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.565 -3.292 -2.566 1.00 0.00 H new ATOM 160 N PRO A 14 -3.714 -3.848 1.372 1.00 0.00 N ATOM 161 CA PRO A 14 -2.983 -3.166 2.441 1.00 0.00 C ATOM 162 C PRO A 14 -1.470 -3.180 2.192 1.00 0.00 C ATOM 163 O PRO A 14 -1.016 -2.825 1.107 1.00 0.00 O ATOM 164 CB PRO A 14 -3.381 -3.960 3.681 1.00 0.00 C ATOM 165 CG PRO A 14 -3.600 -5.334 3.174 1.00 0.00 C ATOM 166 CD PRO A 14 -4.186 -5.176 1.794 1.00 0.00 C ATOM 0 HA PRO A 14 -3.224 -2.106 2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.598 -3.935 4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.283 -3.556 4.141 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.664 -5.892 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.277 -5.887 3.825 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.840 -5.959 1.119 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.275 -5.228 1.811 1.00 0.00 H new ATOM 174 N CYS A 15 -0.685 -3.566 3.186 1.00 0.00 N ATOM 175 CA CYS A 15 0.759 -3.579 3.035 1.00 0.00 C ATOM 176 C CYS A 15 1.406 -4.765 3.723 1.00 0.00 C ATOM 177 O CYS A 15 0.823 -5.371 4.625 1.00 0.00 O ATOM 178 CB CYS A 15 1.341 -2.294 3.605 1.00 0.00 C ATOM 179 SG CYS A 15 0.778 -0.808 2.737 1.00 0.00 S ATOM 0 H CYS A 15 -1.022 -3.872 4.099 1.00 0.00 H new ATOM 0 HA CYS A 15 0.971 -3.660 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.070 -2.216 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.429 -2.344 3.558 1.00 0.00 H new ATOM 184 N ASP A 16 2.627 -5.066 3.291 1.00 0.00 N ATOM 185 CA ASP A 16 3.413 -6.157 3.851 1.00 0.00 C ATOM 186 C ASP A 16 3.667 -5.878 5.325 1.00 0.00 C ATOM 187 O ASP A 16 3.779 -4.714 5.723 1.00 0.00 O ATOM 188 CB ASP A 16 4.761 -6.279 3.127 1.00 0.00 C ATOM 189 CG ASP A 16 4.658 -6.101 1.623 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.149 -7.003 0.933 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.082 -5.036 1.124 1.00 0.00 O ATOM 0 H ASP A 16 3.098 -4.559 2.542 1.00 0.00 H new ATOM 0 HA ASP A 16 2.861 -7.089 3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.448 -5.533 3.527 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.192 -7.257 3.341 1.00 0.00 H new ATOM 196 N ALA A 17 3.749 -6.931 6.129 1.00 0.00 N ATOM 197 CA ALA A 17 3.983 -6.783 7.562 1.00 0.00 C ATOM 198 C ALA A 17 5.224 -5.938 7.831 1.00 0.00 C ATOM 199 O ALA A 17 6.339 -6.322 7.482 1.00 0.00 O ATOM 200 CB ALA A 17 4.113 -8.147 8.221 1.00 0.00 C ATOM 0 H ALA A 17 3.657 -7.897 5.814 1.00 0.00 H new ATOM 0 HA ALA A 17 3.125 -6.267 7.994 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.287 -8.020 9.289 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.195 -8.714 8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.950 -8.687 7.779 1.00 0.00 H new ATOM 206 N GLY A 18 5.010 -4.778 8.435 1.00 0.00 N ATOM 207 CA GLY A 18 6.101 -3.875 8.729 1.00 0.00 C ATOM 208 C GLY A 18 5.812 -2.476 8.227 1.00 0.00 C ATOM 209 O GLY A 18 6.151 -1.489 8.875 1.00 0.00 O ATOM 0 H GLY A 18 4.092 -4.445 8.728 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.273 -3.849 9.805 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.017 -4.246 8.269 1.00 0.00 H new ATOM 213 N CYS A 19 5.171 -2.399 7.070 1.00 0.00 N ATOM 214 CA CYS A 19 4.821 -1.119 6.473 1.00 0.00 C ATOM 215 C CYS A 19 3.323 -0.861 6.566 1.00 0.00 C ATOM 216 O CYS A 19 2.517 -1.791 6.560 1.00 0.00 O ATOM 217 CB CYS A 19 5.275 -1.062 5.016 1.00 0.00 C ATOM 218 SG CYS A 19 7.061 -0.759 4.801 1.00 0.00 S ATOM 0 H CYS A 19 4.882 -3.211 6.525 1.00 0.00 H new ATOM 0 HA CYS A 19 5.338 -0.339 7.032 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.016 -2.002 4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.720 -0.275 4.505 1.00 0.00 H new ATOM 223 N PHE A 20 2.956 0.409 6.655 1.00 0.00 N ATOM 224 CA PHE A 20 1.556 0.796 6.752 1.00 0.00 C ATOM 225 C PHE A 20 1.052 1.390 5.441 1.00 0.00 C ATOM 226 O PHE A 20 1.813 2.010 4.698 1.00 0.00 O ATOM 227 CB PHE A 20 1.340 1.780 7.911 1.00 0.00 C ATOM 228 CG PHE A 20 2.177 3.031 7.857 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.788 4.113 7.080 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.345 3.128 8.596 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.549 5.264 7.043 1.00 0.00 C ATOM 232 CE2 PHE A 20 4.111 4.278 8.560 1.00 0.00 C ATOM 233 CZ PHE A 20 3.712 5.348 7.783 1.00 0.00 C ATOM 0 H PHE A 20 3.610 1.191 6.662 1.00 0.00 H new ATOM 0 HA PHE A 20 0.978 -0.105 6.954 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.289 2.067 7.932 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.548 1.264 8.848 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.880 4.054 6.498 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.661 2.295 9.207 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.235 6.099 6.435 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.021 4.340 9.139 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.308 6.248 7.754 1.00 0.00 H new ATOM 243 N CYS A 21 -0.233 1.197 5.173 1.00 0.00 N ATOM 244 CA CYS A 21 -0.857 1.721 3.964 1.00 0.00 C ATOM 245 C CYS A 21 -1.276 3.169 4.203 1.00 0.00 C ATOM 246 O CYS A 21 -2.140 3.442 5.037 1.00 0.00 O ATOM 247 CB CYS A 21 -2.074 0.860 3.569 1.00 0.00 C ATOM 248 SG CYS A 21 -3.030 1.517 2.160 1.00 0.00 S ATOM 0 H CYS A 21 -0.867 0.678 5.781 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.141 1.686 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.730 -0.145 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.735 0.768 4.431 1.00 0.00 H new ATOM 253 N LEU A 22 -0.651 4.096 3.488 1.00 0.00 N ATOM 254 CA LEU A 22 -0.955 5.508 3.641 1.00 0.00 C ATOM 255 C LEU A 22 -1.761 6.014 2.452 1.00 0.00 C ATOM 256 O LEU A 22 -1.323 5.908 1.307 1.00 0.00 O ATOM 257 CB LEU A 22 0.340 6.311 3.775 1.00 0.00 C ATOM 258 CG LEU A 22 0.162 7.789 4.119 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.426 7.944 5.512 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.490 8.519 4.013 1.00 0.00 C ATOM 0 H LEU A 22 0.070 3.892 2.796 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.551 5.638 4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.957 5.848 4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.892 6.237 2.838 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.532 8.231 3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.546 9.003 5.741 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.397 7.451 5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.243 7.489 6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.348 9.571 4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.205 8.076 4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.872 8.434 2.995 1.00 0.00 H new ATOM 272 N PRO A 23 -2.954 6.570 2.706 1.00 0.00 N ATOM 273 CA PRO A 23 -3.824 7.092 1.650 1.00 0.00 C ATOM 274 C PRO A 23 -3.228 8.306 0.939 1.00 0.00 C ATOM 275 O PRO A 23 -2.774 9.257 1.574 1.00 0.00 O ATOM 276 CB PRO A 23 -5.104 7.486 2.394 1.00 0.00 C ATOM 277 CG PRO A 23 -4.682 7.688 3.808 1.00 0.00 C ATOM 278 CD PRO A 23 -3.550 6.729 4.044 1.00 0.00 C ATOM 0 HA PRO A 23 -3.982 6.354 0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.538 8.395 1.978 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.862 6.706 2.316 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.363 8.717 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.507 7.493 4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.830 7.125 4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.905 5.778 4.442 1.00 0.00 H new ATOM 286 N VAL A 24 -3.250 8.262 -0.384 1.00 0.00 N ATOM 287 CA VAL A 24 -2.736 9.345 -1.207 1.00 0.00 C ATOM 288 C VAL A 24 -3.899 10.186 -1.724 1.00 0.00 C ATOM 289 O VAL A 24 -3.726 11.323 -2.159 1.00 0.00 O ATOM 290 CB VAL A 24 -1.899 8.806 -2.396 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.787 8.280 -3.518 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.946 9.874 -2.914 1.00 0.00 C ATOM 0 H VAL A 24 -3.624 7.476 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.080 9.961 -0.592 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.308 7.967 -2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.164 7.911 -4.333 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.408 7.468 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.425 9.084 -3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.369 9.474 -3.748 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.517 10.739 -3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.268 10.175 -2.115 1.00 0.00 H new ATOM 302 N GLY A 25 -5.091 9.601 -1.674 1.00 0.00 N ATOM 303 CA GLY A 25 -6.277 10.285 -2.139 1.00 0.00 C ATOM 304 C GLY A 25 -7.481 10.010 -1.264 1.00 0.00 C ATOM 305 O GLY A 25 -7.398 10.093 -0.042 1.00 0.00 O ATOM 0 H GLY A 25 -5.254 8.660 -1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.088 11.358 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.495 9.975 -3.161 1.00 0.00 H new ATOM 309 N ILE A 26 -8.602 9.682 -1.893 1.00 0.00 N ATOM 310 CA ILE A 26 -9.837 9.399 -1.165 1.00 0.00 C ATOM 311 C ILE A 26 -9.805 8.017 -0.534 1.00 0.00 C ATOM 312 O ILE A 26 -10.345 7.799 0.546 1.00 0.00 O ATOM 313 CB ILE A 26 -11.076 9.512 -2.077 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.878 8.706 -3.368 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.361 10.972 -2.388 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.096 8.686 -4.268 1.00 0.00 C ATOM 0 H ILE A 26 -8.684 9.605 -2.907 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.911 10.149 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.935 9.094 -1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.036 9.123 -3.921 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.612 7.681 -3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.237 11.042 -3.032 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.549 11.512 -1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.502 11.410 -2.895 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.880 8.098 -5.160 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.936 8.241 -3.734 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.350 9.705 -4.559 1.00 0.00 H new ATOM 328 N VAL A 27 -9.172 7.088 -1.224 1.00 0.00 N ATOM 329 CA VAL A 27 -9.071 5.724 -0.741 1.00 0.00 C ATOM 330 C VAL A 27 -7.760 5.086 -1.190 1.00 0.00 C ATOM 331 O VAL A 27 -7.184 4.266 -0.476 1.00 0.00 O ATOM 332 CB VAL A 27 -10.272 4.863 -1.208 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.329 4.760 -2.726 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.225 3.482 -0.573 1.00 0.00 C ATOM 0 H VAL A 27 -8.719 7.253 -2.123 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.088 5.763 0.348 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.183 5.361 -0.878 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.183 4.149 -3.017 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.433 5.757 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.412 4.300 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.077 2.895 -0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.301 2.981 -0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.263 3.579 0.512 1.00 0.00 H new ATOM 344 N ALA A 28 -7.286 5.473 -2.369 1.00 0.00 N ATOM 345 CA ALA A 28 -6.038 4.942 -2.900 1.00 0.00 C ATOM 346 C ALA A 28 -4.852 5.534 -2.157 1.00 0.00 C ATOM 347 O ALA A 28 -4.928 6.661 -1.668 1.00 0.00 O ATOM 348 CB ALA A 28 -5.921 5.238 -4.387 1.00 0.00 C ATOM 0 H ALA A 28 -7.747 6.152 -2.974 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.039 3.861 -2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.982 4.834 -4.766 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.755 4.777 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.942 6.316 -4.546 1.00 0.00 H new ATOM 354 N GLY A 29 -3.770 4.780 -2.075 1.00 0.00 N ATOM 355 CA GLY A 29 -2.582 5.246 -1.395 1.00 0.00 C ATOM 356 C GLY A 29 -1.380 4.381 -1.698 1.00 0.00 C ATOM 357 O GLY A 29 -1.369 3.653 -2.694 1.00 0.00 O ATOM 0 H GLY A 29 -3.693 3.843 -2.472 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.373 6.274 -1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.760 5.256 -0.320 1.00 0.00 H new ATOM 361 N VAL A 30 -0.379 4.450 -0.836 1.00 0.00 N ATOM 362 CA VAL A 30 0.839 3.666 -0.994 1.00 0.00 C ATOM 363 C VAL A 30 1.422 3.292 0.357 1.00 0.00 C ATOM 364 O VAL A 30 1.245 4.002 1.350 1.00 0.00 O ATOM 365 CB VAL A 30 1.937 4.392 -1.806 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.546 4.535 -3.270 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.253 5.753 -1.199 1.00 0.00 C ATOM 0 H VAL A 30 -0.385 5.048 -0.010 1.00 0.00 H new ATOM 0 HA VAL A 30 0.537 2.776 -1.547 1.00 0.00 H new ATOM 0 HB VAL A 30 2.837 3.778 -1.761 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.341 5.050 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.393 3.547 -3.704 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.624 5.111 -3.346 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.028 6.243 -1.788 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.354 6.369 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.604 5.622 -0.175 1.00 0.00 H new ATOM 377 N CYS A 31 2.112 2.172 0.382 1.00 0.00 N ATOM 378 CA CYS A 31 2.735 1.672 1.581 1.00 0.00 C ATOM 379 C CYS A 31 3.910 2.534 1.994 1.00 0.00 C ATOM 380 O CYS A 31 4.628 3.074 1.157 1.00 0.00 O ATOM 381 CB CYS A 31 3.195 0.252 1.344 1.00 0.00 C ATOM 382 SG CYS A 31 1.826 -0.887 1.012 1.00 0.00 S ATOM 0 H CYS A 31 2.255 1.581 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 31 2.004 1.698 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.887 0.235 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.747 -0.096 2.217 1.00 0.00 H new ATOM 387 N VAL A 32 4.096 2.671 3.290 1.00 0.00 N ATOM 388 CA VAL A 32 5.177 3.475 3.827 1.00 0.00 C ATOM 389 C VAL A 32 5.871 2.733 4.961 1.00 0.00 C ATOM 390 O VAL A 32 5.218 2.015 5.721 1.00 0.00 O ATOM 391 CB VAL A 32 4.642 4.806 4.366 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.775 5.697 4.849 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.786 5.518 3.334 1.00 0.00 C ATOM 0 H VAL A 32 3.507 2.232 3.998 1.00 0.00 H new ATOM 0 HA VAL A 32 5.886 3.667 3.021 1.00 0.00 H new ATOM 0 HB VAL A 32 4.006 4.582 5.222 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.365 6.634 5.226 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.320 5.192 5.647 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.453 5.904 4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.423 6.458 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.382 5.720 2.444 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.938 4.887 3.067 1.00 0.00 H new TER 403 VAL A 32