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 Set 1.1: A 8 ASN : amide:sc= -0.213 X(o=0.83,f=0.36) USER MOD Set 1.2: A 12 SER OG : rot 86:sc= 1.04 USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0 (180deg=-0.0841) USER MOD Single : A 5 LYS NZ :NH3+ 136:sc= 1.15 (180deg=-1.85!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.375 -4.888 1.017 1.00 0.00 N ATOM 2 CA GLY A 1 10.046 -4.013 -0.091 1.00 0.00 C ATOM 3 C GLY A 1 8.608 -3.543 -0.033 1.00 0.00 C ATOM 4 O GLY A 1 7.918 -3.487 -1.051 1.00 0.00 O ATOM 0 H1 GLY A 1 11.306 -5.321 0.853 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.400 -4.337 1.899 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.655 -5.635 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.711 -3.149 -0.081 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.219 -4.537 -1.031 1.00 0.00 H new ATOM 8 N CYS A 2 8.154 -3.218 1.167 1.00 0.00 N ATOM 9 CA CYS A 2 6.791 -2.758 1.363 1.00 0.00 C ATOM 10 C CYS A 2 6.645 -1.282 1.002 1.00 0.00 C ATOM 11 O CYS A 2 5.689 -0.895 0.340 1.00 0.00 O ATOM 12 CB CYS A 2 6.343 -3.006 2.805 1.00 0.00 C ATOM 13 SG CYS A 2 7.559 -2.508 4.070 1.00 0.00 S ATOM 0 H CYS A 2 8.711 -3.265 2.020 1.00 0.00 H new ATOM 0 HA CYS A 2 6.147 -3.329 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.412 -2.466 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.124 -4.067 2.927 1.00 0.00 H new ATOM 18 N ALA A 3 7.592 -0.462 1.446 1.00 0.00 N ATOM 19 CA ALA A 3 7.557 0.974 1.175 1.00 0.00 C ATOM 20 C ALA A 3 7.536 1.264 -0.325 1.00 0.00 C ATOM 21 O ALA A 3 8.324 0.703 -1.084 1.00 0.00 O ATOM 22 CB ALA A 3 8.744 1.662 1.830 1.00 0.00 C ATOM 0 H ALA A 3 8.395 -0.766 1.996 1.00 0.00 H new ATOM 0 HA ALA A 3 6.635 1.370 1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.706 2.731 1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.708 1.502 2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.670 1.247 1.432 1.00 0.00 H new ATOM 28 N GLY A 4 6.624 2.138 -0.741 1.00 0.00 N ATOM 29 CA GLY A 4 6.511 2.484 -2.145 1.00 0.00 C ATOM 30 C GLY A 4 5.378 1.748 -2.829 1.00 0.00 C ATOM 31 O GLY A 4 4.907 2.161 -3.889 1.00 0.00 O ATOM 0 H GLY A 4 5.961 2.613 -0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.353 3.558 -2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.449 2.253 -2.650 1.00 0.00 H new ATOM 35 N LYS A 5 4.946 0.652 -2.220 1.00 0.00 N ATOM 36 CA LYS A 5 3.865 -0.162 -2.760 1.00 0.00 C ATOM 37 C LYS A 5 2.563 0.604 -2.847 1.00 0.00 C ATOM 38 O LYS A 5 2.263 1.428 -2.000 1.00 0.00 O ATOM 39 CB LYS A 5 3.643 -1.393 -1.893 1.00 0.00 C ATOM 40 CG LYS A 5 4.369 -2.607 -2.400 1.00 0.00 C ATOM 41 CD LYS A 5 4.201 -3.794 -1.464 1.00 0.00 C ATOM 42 CE LYS A 5 4.933 -5.022 -1.981 1.00 0.00 C ATOM 43 NZ LYS A 5 4.719 -6.206 -1.107 1.00 0.00 N ATOM 0 H LYS A 5 5.332 0.303 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 5 4.166 -0.454 -3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.971 -1.178 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.576 -1.609 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.995 -2.868 -3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.429 -2.378 -2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.578 -3.534 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.141 -4.022 -1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.591 -5.250 -2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.000 -4.808 -2.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.529 -7.042 -1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.571 -6.373 -0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.908 -6.032 -0.480 1.00 0.00 H new ATOM 57 N SER A 6 1.780 0.295 -3.857 1.00 0.00 N ATOM 58 CA SER A 6 0.484 0.921 -4.024 1.00 0.00 C ATOM 59 C SER A 6 -0.523 0.193 -3.140 1.00 0.00 C ATOM 60 O SER A 6 -0.409 -1.019 -2.950 1.00 0.00 O ATOM 61 CB SER A 6 0.065 0.871 -5.489 1.00 0.00 C ATOM 62 OG SER A 6 1.136 1.273 -6.328 1.00 0.00 O ATOM 0 H SER A 6 2.017 -0.387 -4.577 1.00 0.00 H new ATOM 0 HA SER A 6 0.529 1.969 -3.728 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.248 -0.140 -5.749 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.794 1.522 -5.650 1.00 0.00 H new ATOM 0 HG SER A 6 0.850 1.233 -7.265 1.00 0.00 H new ATOM 68 N CYS A 7 -1.478 0.916 -2.580 1.00 0.00 N ATOM 69 CA CYS A 7 -2.459 0.306 -1.699 1.00 0.00 C ATOM 70 C CYS A 7 -3.723 1.149 -1.630 1.00 0.00 C ATOM 71 O CYS A 7 -3.822 2.195 -2.274 1.00 0.00 O ATOM 72 CB CYS A 7 -1.860 0.147 -0.295 1.00 0.00 C ATOM 73 SG CYS A 7 -1.772 1.688 0.673 1.00 0.00 S ATOM 0 H CYS A 7 -1.595 1.920 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.723 -0.674 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.454 -0.580 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.855 -0.266 -0.388 1.00 0.00 H new ATOM 78 N ASN A 8 -4.684 0.690 -0.839 1.00 0.00 N ATOM 79 CA ASN A 8 -5.945 1.395 -0.661 1.00 0.00 C ATOM 80 C ASN A 8 -6.576 1.018 0.669 1.00 0.00 C ATOM 81 O ASN A 8 -6.449 -0.120 1.131 1.00 0.00 O ATOM 82 CB ASN A 8 -6.946 1.111 -1.796 1.00 0.00 C ATOM 83 CG ASN A 8 -6.545 -0.040 -2.697 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.889 0.155 -3.716 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.915 -1.247 -2.309 1.00 0.00 N ATOM 0 H ASN A 8 -4.612 -0.177 -0.306 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.714 2.460 -0.679 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.922 0.895 -1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.059 2.011 -2.401 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.656 -2.063 -2.864 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.460 -1.363 -1.455 1.00 0.00 H new ATOM 92 N ILE A 9 -7.255 1.988 1.275 1.00 0.00 N ATOM 93 CA ILE A 9 -7.927 1.812 2.567 1.00 0.00 C ATOM 94 C ILE A 9 -8.982 0.697 2.509 1.00 0.00 C ATOM 95 O ILE A 9 -9.463 0.230 3.539 1.00 0.00 O ATOM 96 CB ILE A 9 -8.586 3.140 3.021 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.562 4.280 2.984 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.179 3.015 4.421 1.00 0.00 C ATOM 99 CD1 ILE A 9 -6.353 4.046 3.867 1.00 0.00 C ATOM 0 H ILE A 9 -7.357 2.925 0.885 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.168 1.521 3.293 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.398 3.364 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.228 4.422 1.956 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.051 5.205 3.291 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.633 3.963 4.710 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.938 2.232 4.426 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.390 2.760 5.129 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.674 4.895 3.787 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.675 3.934 4.902 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.839 3.140 3.547 1.00 0.00 H new ATOM 111 N LEU A 10 -9.318 0.267 1.294 1.00 0.00 N ATOM 112 CA LEU A 10 -10.296 -0.798 1.077 1.00 0.00 C ATOM 113 C LEU A 10 -9.940 -2.062 1.864 1.00 0.00 C ATOM 114 O LEU A 10 -10.817 -2.847 2.216 1.00 0.00 O ATOM 115 CB LEU A 10 -10.380 -1.130 -0.413 1.00 0.00 C ATOM 116 CG LEU A 10 -10.862 0.014 -1.306 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.667 -0.340 -2.770 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.323 0.329 -1.025 1.00 0.00 C ATOM 0 H LEU A 10 -8.921 0.646 0.434 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.262 -0.439 1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.395 -1.447 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.051 -1.979 -0.543 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.269 0.901 -1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.015 0.484 -3.393 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.609 -0.520 -2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.237 -1.239 -3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.650 1.145 -1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.930 -0.554 -1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.438 0.622 0.019 1.00 0.00 H new ATOM 130 N GLY A 11 -8.652 -2.255 2.135 1.00 0.00 N ATOM 131 CA GLY A 11 -8.220 -3.425 2.878 1.00 0.00 C ATOM 132 C GLY A 11 -7.823 -4.566 1.970 1.00 0.00 C ATOM 133 O GLY A 11 -7.155 -5.505 2.396 1.00 0.00 O ATOM 0 H GLY A 11 -7.902 -1.624 1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.375 -3.158 3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.024 -3.751 3.538 1.00 0.00 H new ATOM 137 N SER A 12 -8.237 -4.474 0.716 1.00 0.00 N ATOM 138 CA SER A 12 -7.933 -5.487 -0.279 1.00 0.00 C ATOM 139 C SER A 12 -6.454 -5.469 -0.624 1.00 0.00 C ATOM 140 O SER A 12 -5.849 -6.505 -0.895 1.00 0.00 O ATOM 141 CB SER A 12 -8.761 -5.228 -1.538 1.00 0.00 C ATOM 142 OG SER A 12 -8.609 -3.882 -1.972 1.00 0.00 O ATOM 0 H SER A 12 -8.792 -3.696 0.361 1.00 0.00 H new ATOM 0 HA SER A 12 -8.182 -6.467 0.128 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.449 -5.908 -2.331 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.812 -5.434 -1.337 1.00 0.00 H new ATOM 0 HG SER A 12 -7.812 -3.809 -2.538 1.00 0.00 H new ATOM 148 N ASP A 13 -5.893 -4.268 -0.629 1.00 0.00 N ATOM 149 CA ASP A 13 -4.499 -4.068 -0.969 1.00 0.00 C ATOM 150 C ASP A 13 -3.768 -3.320 0.139 1.00 0.00 C ATOM 151 O ASP A 13 -3.366 -2.185 -0.053 1.00 0.00 O ATOM 152 CB ASP A 13 -4.412 -3.265 -2.271 1.00 0.00 C ATOM 153 CG ASP A 13 -5.191 -3.912 -3.399 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.663 -4.843 -4.036 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.360 -3.506 -3.616 1.00 0.00 O ATOM 0 H ASP A 13 -6.393 -3.410 -0.398 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.026 -5.042 -1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.793 -2.258 -2.100 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.367 -3.165 -2.565 1.00 0.00 H new ATOM 160 N PRO A 14 -3.602 -3.927 1.325 1.00 0.00 N ATOM 161 CA PRO A 14 -2.908 -3.285 2.444 1.00 0.00 C ATOM 162 C PRO A 14 -1.386 -3.259 2.233 1.00 0.00 C ATOM 163 O PRO A 14 -0.915 -2.957 1.140 1.00 0.00 O ATOM 164 CB PRO A 14 -3.316 -4.148 3.636 1.00 0.00 C ATOM 165 CG PRO A 14 -3.521 -5.496 3.057 1.00 0.00 C ATOM 166 CD PRO A 14 -4.080 -5.274 1.677 1.00 0.00 C ATOM 0 HA PRO A 14 -3.173 -2.236 2.572 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.542 -4.158 4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.226 -3.774 4.105 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.583 -6.049 3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.208 -6.082 3.667 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.720 -6.024 0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.169 -5.328 1.672 1.00 0.00 H new ATOM 174 N CYS A 15 -0.611 -3.554 3.269 1.00 0.00 N ATOM 175 CA CYS A 15 0.839 -3.522 3.149 1.00 0.00 C ATOM 176 C CYS A 15 1.512 -4.641 3.925 1.00 0.00 C ATOM 177 O CYS A 15 0.946 -5.182 4.877 1.00 0.00 O ATOM 178 CB CYS A 15 1.363 -2.181 3.643 1.00 0.00 C ATOM 179 SG CYS A 15 0.760 -0.769 2.676 1.00 0.00 S ATOM 0 H CYS A 15 -0.958 -3.815 4.192 1.00 0.00 H new ATOM 0 HA CYS A 15 1.079 -3.662 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.073 -2.048 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.453 -2.192 3.614 1.00 0.00 H new ATOM 184 N ASP A 16 2.731 -4.964 3.497 1.00 0.00 N ATOM 185 CA ASP A 16 3.542 -6.005 4.123 1.00 0.00 C ATOM 186 C ASP A 16 3.808 -5.640 5.577 1.00 0.00 C ATOM 187 O ASP A 16 3.817 -4.457 5.928 1.00 0.00 O ATOM 188 CB ASP A 16 4.894 -6.163 3.405 1.00 0.00 C ATOM 189 CG ASP A 16 4.790 -6.330 1.895 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.666 -6.354 1.351 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.848 -6.415 1.233 1.00 0.00 O ATOM 0 H ASP A 16 3.185 -4.510 2.704 1.00 0.00 H new ATOM 0 HA ASP A 16 2.992 -6.944 4.057 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.510 -5.290 3.620 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.412 -7.028 3.819 1.00 0.00 H new ATOM 196 N ALA A 17 4.029 -6.651 6.412 1.00 0.00 N ATOM 197 CA ALA A 17 4.300 -6.435 7.831 1.00 0.00 C ATOM 198 C ALA A 17 5.420 -5.418 8.031 1.00 0.00 C ATOM 199 O ALA A 17 6.499 -5.541 7.453 1.00 0.00 O ATOM 200 CB ALA A 17 4.653 -7.753 8.507 1.00 0.00 C ATOM 0 H ALA A 17 4.026 -7.631 6.130 1.00 0.00 H new ATOM 0 HA ALA A 17 3.397 -6.033 8.290 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.853 -7.578 9.564 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.820 -8.449 8.406 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.540 -8.178 8.036 1.00 0.00 H new ATOM 206 N GLY A 18 5.140 -4.403 8.835 1.00 0.00 N ATOM 207 CA GLY A 18 6.110 -3.356 9.087 1.00 0.00 C ATOM 208 C GLY A 18 5.675 -2.048 8.464 1.00 0.00 C ATOM 209 O GLY A 18 5.769 -0.988 9.081 1.00 0.00 O ATOM 0 H GLY A 18 4.251 -4.285 9.321 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.238 -3.226 10.162 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.079 -3.650 8.684 1.00 0.00 H new ATOM 213 N CYS A 19 5.172 -2.133 7.243 1.00 0.00 N ATOM 214 CA CYS A 19 4.688 -0.966 6.525 1.00 0.00 C ATOM 215 C CYS A 19 3.172 -0.868 6.640 1.00 0.00 C ATOM 216 O CYS A 19 2.481 -1.883 6.701 1.00 0.00 O ATOM 217 CB CYS A 19 5.093 -1.029 5.051 1.00 0.00 C ATOM 218 SG CYS A 19 6.862 -0.722 4.735 1.00 0.00 S ATOM 0 H CYS A 19 5.088 -3.007 6.725 1.00 0.00 H new ATOM 0 HA CYS A 19 5.139 -0.080 6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.833 -2.012 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.506 -0.298 4.495 1.00 0.00 H new ATOM 223 N PHE A 20 2.654 0.348 6.657 1.00 0.00 N ATOM 224 CA PHE A 20 1.218 0.547 6.750 1.00 0.00 C ATOM 225 C PHE A 20 0.704 1.275 5.516 1.00 0.00 C ATOM 226 O PHE A 20 1.419 2.083 4.917 1.00 0.00 O ATOM 227 CB PHE A 20 0.839 1.290 8.043 1.00 0.00 C ATOM 228 CG PHE A 20 1.547 2.601 8.259 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.163 3.741 7.570 1.00 0.00 C ATOM 230 CD2 PHE A 20 2.583 2.696 9.175 1.00 0.00 C ATOM 231 CE1 PHE A 20 1.803 4.946 7.784 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.225 3.900 9.396 1.00 0.00 C ATOM 233 CZ PHE A 20 2.836 5.026 8.697 1.00 0.00 C ATOM 0 H PHE A 20 3.202 1.207 6.608 1.00 0.00 H new ATOM 0 HA PHE A 20 0.738 -0.431 6.791 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.236 1.472 8.037 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.047 0.639 8.892 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.353 3.686 6.857 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.892 1.818 9.723 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.496 5.825 7.238 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.029 3.960 10.114 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.339 5.967 8.864 1.00 0.00 H new ATOM 243 N CYS A 21 -0.525 0.963 5.129 1.00 0.00 N ATOM 244 CA CYS A 21 -1.135 1.572 3.957 1.00 0.00 C ATOM 245 C CYS A 21 -1.528 3.014 4.263 1.00 0.00 C ATOM 246 O CYS A 21 -2.432 3.265 5.063 1.00 0.00 O ATOM 247 CB CYS A 21 -2.360 0.756 3.508 1.00 0.00 C ATOM 248 SG CYS A 21 -3.230 1.460 2.069 1.00 0.00 S ATOM 0 H CYS A 21 -1.120 0.290 5.612 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.411 1.576 3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.040 -0.258 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.059 0.680 4.341 1.00 0.00 H new ATOM 253 N LEU A 22 -0.837 3.955 3.637 1.00 0.00 N ATOM 254 CA LEU A 22 -1.105 5.367 3.845 1.00 0.00 C ATOM 255 C LEU A 22 -1.898 5.930 2.672 1.00 0.00 C ATOM 256 O LEU A 22 -1.461 5.840 1.525 1.00 0.00 O ATOM 257 CB LEU A 22 0.210 6.130 4.006 1.00 0.00 C ATOM 258 CG LEU A 22 0.070 7.603 4.389 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.495 7.735 5.794 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.412 8.308 4.281 1.00 0.00 C ATOM 0 H LEU A 22 -0.083 3.763 2.978 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.695 5.484 4.754 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.810 5.630 4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.764 6.067 3.070 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.624 8.078 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.588 8.790 6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.476 7.263 5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.174 7.247 6.503 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.296 9.356 4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.127 7.833 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.777 8.241 3.256 1.00 0.00 H new ATOM 272 N PRO A 23 -3.075 6.510 2.940 1.00 0.00 N ATOM 273 CA PRO A 23 -3.929 7.081 1.896 1.00 0.00 C ATOM 274 C PRO A 23 -3.309 8.300 1.217 1.00 0.00 C ATOM 275 O PRO A 23 -2.841 9.228 1.876 1.00 0.00 O ATOM 276 CB PRO A 23 -5.203 7.479 2.645 1.00 0.00 C ATOM 277 CG PRO A 23 -4.782 7.638 4.065 1.00 0.00 C ATOM 278 CD PRO A 23 -3.670 6.650 4.280 1.00 0.00 C ATOM 0 HA PRO A 23 -4.096 6.368 1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.619 8.406 2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.974 6.715 2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.443 8.655 4.260 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.613 7.444 4.743 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.943 7.014 5.006 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.045 5.698 4.655 1.00 0.00 H new ATOM 286 N VAL A 24 -3.328 8.286 -0.107 1.00 0.00 N ATOM 287 CA VAL A 24 -2.794 9.378 -0.903 1.00 0.00 C ATOM 288 C VAL A 24 -3.946 10.216 -1.452 1.00 0.00 C ATOM 289 O VAL A 24 -3.765 11.350 -1.890 1.00 0.00 O ATOM 290 CB VAL A 24 -1.917 8.854 -2.069 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.765 8.347 -3.230 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.943 9.926 -2.537 1.00 0.00 C ATOM 0 H VAL A 24 -3.713 7.519 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.162 9.992 -0.262 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.342 8.008 -1.691 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.114 7.988 -4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.401 7.531 -2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.387 9.158 -3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.338 9.536 -3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.499 10.798 -2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.293 10.213 -1.710 1.00 0.00 H new ATOM 302 N GLY A 25 -5.138 9.630 -1.423 1.00 0.00 N ATOM 303 CA GLY A 25 -6.315 10.308 -1.916 1.00 0.00 C ATOM 304 C GLY A 25 -7.545 10.007 -1.087 1.00 0.00 C ATOM 305 O GLY A 25 -7.503 10.071 0.138 1.00 0.00 O ATOM 0 H GLY A 25 -5.307 8.691 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.137 11.383 -1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.495 10.012 -2.949 1.00 0.00 H new ATOM 309 N ILE A 26 -8.642 9.677 -1.758 1.00 0.00 N ATOM 310 CA ILE A 26 -9.897 9.370 -1.076 1.00 0.00 C ATOM 311 C ILE A 26 -9.866 7.985 -0.453 1.00 0.00 C ATOM 312 O ILE A 26 -10.441 7.749 0.605 1.00 0.00 O ATOM 313 CB ILE A 26 -11.103 9.471 -2.033 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.846 8.676 -3.319 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.397 10.927 -2.348 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.030 8.642 -4.264 1.00 0.00 C ATOM 0 H ILE A 26 -8.690 9.615 -2.775 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.011 10.112 -0.286 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.975 9.038 -1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.991 9.109 -3.838 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.574 7.654 -3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.250 10.988 -3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.627 11.460 -1.425 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.526 11.380 -2.821 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.772 8.062 -5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.882 8.181 -3.764 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.289 9.659 -4.559 1.00 0.00 H new ATOM 328 N VAL A 27 -9.193 7.071 -1.127 1.00 0.00 N ATOM 329 CA VAL A 27 -9.088 5.705 -0.651 1.00 0.00 C ATOM 330 C VAL A 27 -7.762 5.083 -1.082 1.00 0.00 C ATOM 331 O VAL A 27 -7.194 4.257 -0.370 1.00 0.00 O ATOM 332 CB VAL A 27 -10.272 4.836 -1.142 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.298 4.736 -2.662 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.228 3.453 -0.510 1.00 0.00 C ATOM 0 H VAL A 27 -8.710 7.251 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.125 5.736 0.438 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.193 5.327 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.142 4.119 -2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.401 5.733 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.370 4.284 -3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.070 2.861 -0.870 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.295 2.959 -0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.288 3.546 0.574 1.00 0.00 H new ATOM 344 N ALA A 28 -7.269 5.491 -2.248 1.00 0.00 N ATOM 345 CA ALA A 28 -6.007 4.979 -2.762 1.00 0.00 C ATOM 346 C ALA A 28 -4.843 5.566 -1.981 1.00 0.00 C ATOM 347 O ALA A 28 -4.944 6.675 -1.457 1.00 0.00 O ATOM 348 CB ALA A 28 -5.861 5.306 -4.239 1.00 0.00 C ATOM 0 H ALA A 28 -7.725 6.174 -2.853 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.001 3.896 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.912 4.916 -4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.680 4.850 -4.795 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.886 6.387 -4.377 1.00 0.00 H new ATOM 354 N GLY A 29 -3.750 4.826 -1.907 1.00 0.00 N ATOM 355 CA GLY A 29 -2.582 5.287 -1.193 1.00 0.00 C ATOM 356 C GLY A 29 -1.352 4.474 -1.532 1.00 0.00 C ATOM 357 O GLY A 29 -1.312 3.800 -2.564 1.00 0.00 O ATOM 0 H GLY A 29 -3.651 3.905 -2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.401 6.335 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.768 5.233 -0.120 1.00 0.00 H new ATOM 361 N VAL A 30 -0.359 4.525 -0.657 1.00 0.00 N ATOM 362 CA VAL A 30 0.882 3.781 -0.846 1.00 0.00 C ATOM 363 C VAL A 30 1.437 3.316 0.489 1.00 0.00 C ATOM 364 O VAL A 30 1.187 3.924 1.532 1.00 0.00 O ATOM 365 CB VAL A 30 1.981 4.595 -1.568 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.610 4.868 -3.018 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.272 5.896 -0.834 1.00 0.00 C ATOM 0 H VAL A 30 -0.388 5.079 0.199 1.00 0.00 H new ATOM 0 HA VAL A 30 0.619 2.931 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 30 2.888 3.991 -1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.404 5.442 -3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.479 3.922 -3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.680 5.435 -3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.048 6.447 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.365 6.499 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.611 5.675 0.178 1.00 0.00 H new ATOM 377 N CYS A 31 2.181 2.229 0.449 1.00 0.00 N ATOM 378 CA CYS A 31 2.772 1.662 1.636 1.00 0.00 C ATOM 379 C CYS A 31 3.953 2.479 2.127 1.00 0.00 C ATOM 380 O CYS A 31 4.880 2.772 1.371 1.00 0.00 O ATOM 381 CB CYS A 31 3.226 0.255 1.333 1.00 0.00 C ATOM 382 SG CYS A 31 1.862 -0.885 0.985 1.00 0.00 S ATOM 0 H CYS A 31 2.391 1.717 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 31 2.019 1.663 2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.899 0.276 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.799 -0.124 2.180 1.00 0.00 H new ATOM 387 N VAL A 32 3.924 2.832 3.401 1.00 0.00 N ATOM 388 CA VAL A 32 5.003 3.601 3.997 1.00 0.00 C ATOM 389 C VAL A 32 5.351 3.059 5.378 1.00 0.00 C ATOM 390 O VAL A 32 4.639 2.201 5.909 1.00 0.00 O ATOM 391 CB VAL A 32 4.633 5.090 4.089 1.00 0.00 C ATOM 392 CG1 VAL A 32 3.543 5.322 5.116 1.00 0.00 C ATOM 393 CG2 VAL A 32 5.859 5.937 4.393 1.00 0.00 C ATOM 0 H VAL A 32 3.166 2.599 4.042 1.00 0.00 H new ATOM 0 HA VAL A 32 5.877 3.504 3.353 1.00 0.00 H new ATOM 0 HB VAL A 32 4.244 5.397 3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.303 6.384 5.158 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.653 4.760 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.888 4.989 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.570 6.986 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.291 5.624 5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.596 5.808 3.600 1.00 0.00 H new TER 403 VAL A 32