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= -1.35 K(o=-0.26,f=-2.2!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 1.08 USER MOD Single : A 1 GLY N :NH3+ -173:sc= 0 (180deg=-0.0545) USER MOD Single : A 5 LYS NZ :NH3+ -143:sc= 1.17 (180deg=0.758) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.759 -2.920 0.026 1.00 0.00 N ATOM 2 CA GLY A 1 9.910 -3.561 -0.960 1.00 0.00 C ATOM 3 C GLY A 1 8.443 -3.288 -0.710 1.00 0.00 C ATOM 4 O GLY A 1 7.681 -3.020 -1.637 1.00 0.00 O ATOM 0 H1 GLY A 1 11.756 -3.033 -0.248 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.527 -1.908 0.079 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.604 -3.359 0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.180 -3.207 -1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.086 -4.637 -0.945 1.00 0.00 H new ATOM 8 N CYS A 2 8.047 -3.358 0.553 1.00 0.00 N ATOM 9 CA CYS A 2 6.664 -3.116 0.930 1.00 0.00 C ATOM 10 C CYS A 2 6.349 -1.621 0.917 1.00 0.00 C ATOM 11 O CYS A 2 5.290 -1.208 0.454 1.00 0.00 O ATOM 12 CB CYS A 2 6.371 -3.729 2.302 1.00 0.00 C ATOM 13 SG CYS A 2 7.649 -3.402 3.561 1.00 0.00 S ATOM 0 H CYS A 2 8.665 -3.581 1.333 1.00 0.00 H new ATOM 0 HA CYS A 2 6.017 -3.597 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.417 -3.344 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.258 -4.807 2.188 1.00 0.00 H new ATOM 18 N ALA A 3 7.277 -0.810 1.416 1.00 0.00 N ATOM 19 CA ALA A 3 7.093 0.635 1.443 1.00 0.00 C ATOM 20 C ALA A 3 7.016 1.185 0.024 1.00 0.00 C ATOM 21 O ALA A 3 7.807 0.803 -0.836 1.00 0.00 O ATOM 22 CB ALA A 3 8.225 1.298 2.214 1.00 0.00 C ATOM 0 H ALA A 3 8.163 -1.130 1.807 1.00 0.00 H new ATOM 0 HA ALA A 3 6.154 0.858 1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.074 2.377 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.237 0.922 3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.176 1.070 1.732 1.00 0.00 H new ATOM 28 N GLY A 4 6.059 2.071 -0.220 1.00 0.00 N ATOM 29 CA GLY A 4 5.904 2.637 -1.548 1.00 0.00 C ATOM 30 C GLY A 4 4.854 1.910 -2.365 1.00 0.00 C ATOM 31 O GLY A 4 4.396 2.415 -3.390 1.00 0.00 O ATOM 0 H GLY A 4 5.390 2.407 0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.631 3.689 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.860 2.598 -2.071 1.00 0.00 H new ATOM 35 N LYS A 5 4.474 0.717 -1.905 1.00 0.00 N ATOM 36 CA LYS A 5 3.471 -0.100 -2.584 1.00 0.00 C ATOM 37 C LYS A 5 2.179 0.670 -2.775 1.00 0.00 C ATOM 38 O LYS A 5 1.784 1.450 -1.925 1.00 0.00 O ATOM 39 CB LYS A 5 3.168 -1.357 -1.775 1.00 0.00 C ATOM 40 CG LYS A 5 3.491 -2.649 -2.493 1.00 0.00 C ATOM 41 CD LYS A 5 2.575 -2.909 -3.681 1.00 0.00 C ATOM 42 CE LYS A 5 1.112 -3.009 -3.266 1.00 0.00 C ATOM 43 NZ LYS A 5 0.860 -4.078 -2.259 1.00 0.00 N ATOM 0 H LYS A 5 4.851 0.293 -1.057 1.00 0.00 H new ATOM 0 HA LYS A 5 3.879 -0.372 -3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.733 -1.321 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.111 -1.357 -1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.525 -2.619 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.412 -3.479 -1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.691 -2.107 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.875 -3.833 -4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.790 -2.051 -2.858 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.503 -3.200 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.056 -4.529 -2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.615 -4.791 -2.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.845 -3.661 -1.306 1.00 0.00 H new ATOM 57 N SER A 6 1.513 0.423 -3.876 1.00 0.00 N ATOM 58 CA SER A 6 0.248 1.081 -4.154 1.00 0.00 C ATOM 59 C SER A 6 -0.879 0.320 -3.466 1.00 0.00 C ATOM 60 O SER A 6 -0.792 -0.888 -3.311 1.00 0.00 O ATOM 61 CB SER A 6 0.017 1.146 -5.659 1.00 0.00 C ATOM 62 OG SER A 6 1.175 1.633 -6.321 1.00 0.00 O ATOM 0 H SER A 6 1.821 -0.228 -4.598 1.00 0.00 H new ATOM 0 HA SER A 6 0.271 2.100 -3.768 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.235 0.155 -6.037 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.832 1.795 -5.875 1.00 0.00 H new ATOM 0 HG SER A 6 1.010 1.667 -7.286 1.00 0.00 H new ATOM 68 N CYS A 7 -1.916 1.014 -3.035 1.00 0.00 N ATOM 69 CA CYS A 7 -3.020 0.364 -2.356 1.00 0.00 C ATOM 70 C CYS A 7 -4.216 1.297 -2.243 1.00 0.00 C ATOM 71 O CYS A 7 -4.321 2.288 -2.971 1.00 0.00 O ATOM 72 CB CYS A 7 -2.577 -0.094 -0.962 1.00 0.00 C ATOM 73 SG CYS A 7 -2.079 1.249 0.164 1.00 0.00 S ATOM 0 H CYS A 7 -2.016 2.023 -3.143 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.321 -0.504 -2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.393 -0.650 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.742 -0.786 -1.071 1.00 0.00 H new ATOM 78 N ASN A 8 -5.115 0.973 -1.328 1.00 0.00 N ATOM 79 CA ASN A 8 -6.310 1.762 -1.102 1.00 0.00 C ATOM 80 C ASN A 8 -6.870 1.520 0.287 1.00 0.00 C ATOM 81 O ASN A 8 -6.587 0.494 0.911 1.00 0.00 O ATOM 82 CB ASN A 8 -7.386 1.468 -2.154 1.00 0.00 C ATOM 83 CG ASN A 8 -7.587 -0.009 -2.474 1.00 0.00 C ATOM 84 OD1 ASN A 8 -8.137 -0.351 -3.516 1.00 0.00 O ATOM 85 ND2 ASN A 8 -7.192 -0.892 -1.573 1.00 0.00 N ATOM 0 H ASN A 8 -5.035 0.156 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 8 -6.022 2.810 -1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.333 1.882 -1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.126 1.992 -3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.342 -1.888 -1.735 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.737 -0.577 -0.716 1.00 0.00 H new ATOM 92 N ILE A 9 -7.666 2.477 0.744 1.00 0.00 N ATOM 93 CA ILE A 9 -8.308 2.440 2.061 1.00 0.00 C ATOM 94 C ILE A 9 -9.088 1.141 2.278 1.00 0.00 C ATOM 95 O ILE A 9 -9.258 0.691 3.409 1.00 0.00 O ATOM 96 CB ILE A 9 -9.255 3.650 2.231 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.466 4.956 2.104 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.987 3.597 3.568 1.00 0.00 C ATOM 99 CD1 ILE A 9 -9.311 6.202 2.266 1.00 0.00 C ATOM 0 H ILE A 9 -7.890 3.315 0.207 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.517 2.487 2.809 1.00 0.00 H new ATOM 0 HB ILE A 9 -10.004 3.609 1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.675 4.965 2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.981 4.982 1.128 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.645 4.461 3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.579 2.683 3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.261 3.608 4.381 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.680 7.085 2.163 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.086 6.218 1.500 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.776 6.201 3.252 1.00 0.00 H new ATOM 111 N LEU A 10 -9.547 0.546 1.181 1.00 0.00 N ATOM 112 CA LEU A 10 -10.303 -0.707 1.216 1.00 0.00 C ATOM 113 C LEU A 10 -9.549 -1.803 1.973 1.00 0.00 C ATOM 114 O LEU A 10 -10.153 -2.744 2.482 1.00 0.00 O ATOM 115 CB LEU A 10 -10.582 -1.179 -0.210 1.00 0.00 C ATOM 116 CG LEU A 10 -11.297 -0.167 -1.104 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.259 -0.629 -2.551 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.733 0.033 -0.644 1.00 0.00 C ATOM 0 H LEU A 10 -9.407 0.917 0.241 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.239 -0.516 1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.635 -1.447 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.183 -2.087 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.780 0.790 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.771 0.100 -3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.223 -0.723 -2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.756 -1.595 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.225 0.757 -1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.266 -0.917 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.738 0.402 0.381 1.00 0.00 H new ATOM 130 N GLY A 11 -8.226 -1.674 2.036 1.00 0.00 N ATOM 131 CA GLY A 11 -7.410 -2.656 2.726 1.00 0.00 C ATOM 132 C GLY A 11 -7.225 -3.917 1.910 1.00 0.00 C ATOM 133 O GLY A 11 -6.808 -4.949 2.429 1.00 0.00 O ATOM 0 H GLY A 11 -7.704 -0.903 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.435 -2.223 2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.874 -2.907 3.680 1.00 0.00 H new ATOM 137 N SER A 12 -7.528 -3.822 0.624 1.00 0.00 N ATOM 138 CA SER A 12 -7.392 -4.946 -0.285 1.00 0.00 C ATOM 139 C SER A 12 -5.937 -5.131 -0.700 1.00 0.00 C ATOM 140 O SER A 12 -5.546 -6.202 -1.158 1.00 0.00 O ATOM 141 CB SER A 12 -8.279 -4.731 -1.512 1.00 0.00 C ATOM 142 OG SER A 12 -8.136 -3.413 -2.016 1.00 0.00 O ATOM 0 H SER A 12 -7.873 -2.968 0.185 1.00 0.00 H new ATOM 0 HA SER A 12 -7.713 -5.853 0.228 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.016 -5.451 -2.287 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.321 -4.913 -1.249 1.00 0.00 H new ATOM 0 HG SER A 12 -8.711 -3.299 -2.801 1.00 0.00 H new ATOM 148 N ASP A 13 -5.141 -4.078 -0.533 1.00 0.00 N ATOM 149 CA ASP A 13 -3.727 -4.129 -0.893 1.00 0.00 C ATOM 150 C ASP A 13 -2.842 -3.671 0.269 1.00 0.00 C ATOM 151 O ASP A 13 -2.127 -2.680 0.153 1.00 0.00 O ATOM 152 CB ASP A 13 -3.448 -3.246 -2.114 1.00 0.00 C ATOM 153 CG ASP A 13 -2.324 -3.801 -2.973 1.00 0.00 C ATOM 154 OD1 ASP A 13 -1.631 -4.742 -2.521 1.00 0.00 O ATOM 155 OD2 ASP A 13 -2.113 -3.288 -4.088 1.00 0.00 O ATOM 0 H ASP A 13 -5.449 -3.183 -0.153 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.490 -5.166 -1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.354 -3.160 -2.714 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.188 -2.241 -1.783 1.00 0.00 H new ATOM 160 N PRO A 14 -2.867 -4.369 1.415 1.00 0.00 N ATOM 161 CA PRO A 14 -2.048 -3.992 2.568 1.00 0.00 C ATOM 162 C PRO A 14 -0.566 -4.323 2.359 1.00 0.00 C ATOM 163 O PRO A 14 -0.091 -4.401 1.225 1.00 0.00 O ATOM 164 CB PRO A 14 -2.648 -4.820 3.704 1.00 0.00 C ATOM 165 CG PRO A 14 -3.197 -6.024 3.031 1.00 0.00 C ATOM 166 CD PRO A 14 -3.678 -5.569 1.682 1.00 0.00 C ATOM 0 HA PRO A 14 -2.064 -2.919 2.759 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.893 -5.087 4.443 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.427 -4.268 4.230 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.434 -6.796 2.932 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.014 -6.455 3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.524 -6.335 0.922 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.743 -5.339 1.692 1.00 0.00 H new ATOM 174 N CYS A 15 0.162 -4.515 3.451 1.00 0.00 N ATOM 175 CA CYS A 15 1.582 -4.826 3.375 1.00 0.00 C ATOM 176 C CYS A 15 2.038 -5.603 4.601 1.00 0.00 C ATOM 177 O CYS A 15 1.384 -5.566 5.647 1.00 0.00 O ATOM 178 CB CYS A 15 2.396 -3.537 3.219 1.00 0.00 C ATOM 179 SG CYS A 15 2.533 -2.956 1.495 1.00 0.00 S ATOM 0 H CYS A 15 -0.208 -4.461 4.400 1.00 0.00 H new ATOM 0 HA CYS A 15 1.749 -5.455 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.937 -2.753 3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.397 -3.700 3.618 1.00 0.00 H new ATOM 184 N ASP A 16 3.143 -6.325 4.441 1.00 0.00 N ATOM 185 CA ASP A 16 3.724 -7.155 5.495 1.00 0.00 C ATOM 186 C ASP A 16 4.038 -6.342 6.744 1.00 0.00 C ATOM 187 O ASP A 16 4.115 -5.111 6.694 1.00 0.00 O ATOM 188 CB ASP A 16 5.011 -7.818 4.994 1.00 0.00 C ATOM 189 CG ASP A 16 4.847 -8.476 3.637 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.603 -7.744 2.648 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.957 -9.716 3.561 1.00 0.00 O ATOM 0 H ASP A 16 3.667 -6.352 3.566 1.00 0.00 H new ATOM 0 HA ASP A 16 2.987 -7.915 5.754 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.801 -7.069 4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.334 -8.566 5.718 1.00 0.00 H new ATOM 196 N ALA A 17 4.223 -7.046 7.861 1.00 0.00 N ATOM 197 CA ALA A 17 4.533 -6.416 9.140 1.00 0.00 C ATOM 198 C ALA A 17 5.683 -5.425 9.001 1.00 0.00 C ATOM 199 O ALA A 17 6.758 -5.765 8.511 1.00 0.00 O ATOM 200 CB ALA A 17 4.868 -7.473 10.182 1.00 0.00 C ATOM 0 H ALA A 17 4.162 -8.063 7.903 1.00 0.00 H new ATOM 0 HA ALA A 17 3.651 -5.865 9.467 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.097 -6.988 11.131 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.015 -8.139 10.311 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.732 -8.049 9.851 1.00 0.00 H new ATOM 206 N GLY A 18 5.428 -4.195 9.412 1.00 0.00 N ATOM 207 CA GLY A 18 6.422 -3.149 9.307 1.00 0.00 C ATOM 208 C GLY A 18 5.961 -2.076 8.348 1.00 0.00 C ATOM 209 O GLY A 18 6.119 -0.884 8.604 1.00 0.00 O ATOM 0 H GLY A 18 4.541 -3.899 9.821 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.605 -2.713 10.289 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.367 -3.570 8.964 1.00 0.00 H new ATOM 213 N CYS A 19 5.358 -2.512 7.254 1.00 0.00 N ATOM 214 CA CYS A 19 4.835 -1.604 6.253 1.00 0.00 C ATOM 215 C CYS A 19 3.317 -1.536 6.349 1.00 0.00 C ATOM 216 O CYS A 19 2.650 -2.551 6.539 1.00 0.00 O ATOM 217 CB CYS A 19 5.263 -2.042 4.854 1.00 0.00 C ATOM 218 SG CYS A 19 7.014 -1.705 4.472 1.00 0.00 S ATOM 0 H CYS A 19 5.219 -3.499 7.038 1.00 0.00 H new ATOM 0 HA CYS A 19 5.242 -0.610 6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.078 -3.111 4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.638 -1.535 4.119 1.00 0.00 H new ATOM 223 N PHE A 20 2.771 -0.337 6.237 1.00 0.00 N ATOM 224 CA PHE A 20 1.332 -0.151 6.335 1.00 0.00 C ATOM 225 C PHE A 20 0.789 0.648 5.158 1.00 0.00 C ATOM 226 O PHE A 20 1.435 1.575 4.680 1.00 0.00 O ATOM 227 CB PHE A 20 0.978 0.544 7.659 1.00 0.00 C ATOM 228 CG PHE A 20 1.695 1.849 7.896 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.225 3.032 7.343 1.00 0.00 C ATOM 230 CD2 PHE A 20 2.840 1.890 8.675 1.00 0.00 C ATOM 231 CE1 PHE A 20 1.883 4.226 7.564 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.503 3.082 8.899 1.00 0.00 C ATOM 233 CZ PHE A 20 3.023 4.252 8.342 1.00 0.00 C ATOM 0 H PHE A 20 3.300 0.521 6.079 1.00 0.00 H new ATOM 0 HA PHE A 20 0.865 -1.136 6.310 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.096 0.726 7.682 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.205 -0.134 8.482 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.334 3.019 6.733 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.219 0.979 9.113 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.506 5.139 7.128 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.395 3.099 9.508 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.539 5.185 8.515 1.00 0.00 H new ATOM 243 N CYS A 21 -0.406 0.290 4.712 1.00 0.00 N ATOM 244 CA CYS A 21 -1.056 0.985 3.611 1.00 0.00 C ATOM 245 C CYS A 21 -1.651 2.294 4.128 1.00 0.00 C ATOM 246 O CYS A 21 -2.557 2.283 4.963 1.00 0.00 O ATOM 247 CB CYS A 21 -2.148 0.098 2.989 1.00 0.00 C ATOM 248 SG CYS A 21 -3.239 0.960 1.805 1.00 0.00 S ATOM 0 H CYS A 21 -0.948 -0.483 5.099 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.323 1.207 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.672 -0.741 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.759 -0.320 3.789 1.00 0.00 H new ATOM 253 N LEU A 22 -1.121 3.413 3.656 1.00 0.00 N ATOM 254 CA LEU A 22 -1.582 4.721 4.091 1.00 0.00 C ATOM 255 C LEU A 22 -2.291 5.448 2.952 1.00 0.00 C ATOM 256 O LEU A 22 -1.757 5.549 1.848 1.00 0.00 O ATOM 257 CB LEU A 22 -0.387 5.546 4.575 1.00 0.00 C ATOM 258 CG LEU A 22 -0.733 6.859 5.274 1.00 0.00 C ATOM 259 CD1 LEU A 22 -1.419 6.587 6.603 1.00 0.00 C ATOM 260 CD2 LEU A 22 0.522 7.693 5.477 1.00 0.00 C ATOM 0 H LEU A 22 -0.368 3.440 2.969 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.291 4.592 4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.201 4.934 5.259 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.250 5.768 3.719 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.422 7.421 4.643 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.659 7.533 7.089 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.337 6.024 6.430 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.754 6.008 7.244 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.262 8.626 5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.232 7.139 6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.973 7.913 4.509 1.00 0.00 H new ATOM 272 N PRO A 23 -3.504 5.963 3.205 1.00 0.00 N ATOM 273 CA PRO A 23 -4.287 6.687 2.197 1.00 0.00 C ATOM 274 C PRO A 23 -3.553 7.919 1.669 1.00 0.00 C ATOM 275 O PRO A 23 -3.052 8.735 2.441 1.00 0.00 O ATOM 276 CB PRO A 23 -5.554 7.108 2.949 1.00 0.00 C ATOM 277 CG PRO A 23 -5.631 6.193 4.121 1.00 0.00 C ATOM 278 CD PRO A 23 -4.211 5.881 4.493 1.00 0.00 C ATOM 0 HA PRO A 23 -4.484 6.069 1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.497 8.150 3.265 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.437 7.014 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.158 6.665 4.951 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.178 5.284 3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.817 6.596 5.216 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.120 4.892 4.941 1.00 0.00 H new ATOM 286 N VAL A 24 -3.497 8.042 0.351 1.00 0.00 N ATOM 287 CA VAL A 24 -2.829 9.166 -0.289 1.00 0.00 C ATOM 288 C VAL A 24 -3.861 10.141 -0.853 1.00 0.00 C ATOM 289 O VAL A 24 -3.572 11.314 -1.079 1.00 0.00 O ATOM 290 CB VAL A 24 -1.873 8.692 -1.413 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.639 8.246 -2.651 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.865 9.779 -1.760 1.00 0.00 C ATOM 0 H VAL A 24 -3.909 7.373 -0.300 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.231 9.674 0.468 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.328 7.826 -1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.935 7.921 -3.417 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.300 7.419 -2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.231 9.078 -3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.205 9.424 -2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.393 10.670 -2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.275 10.023 -0.877 1.00 0.00 H new ATOM 302 N GLY A 25 -5.066 9.638 -1.077 1.00 0.00 N ATOM 303 CA GLY A 25 -6.125 10.467 -1.611 1.00 0.00 C ATOM 304 C GLY A 25 -7.459 10.196 -0.951 1.00 0.00 C ATOM 305 O GLY A 25 -7.532 10.028 0.263 1.00 0.00 O ATOM 0 H GLY A 25 -5.329 8.669 -0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.863 11.517 -1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.212 10.294 -2.684 1.00 0.00 H new ATOM 309 N ILE A 26 -8.515 10.154 -1.754 1.00 0.00 N ATOM 310 CA ILE A 26 -9.858 9.910 -1.237 1.00 0.00 C ATOM 311 C ILE A 26 -10.064 8.438 -0.915 1.00 0.00 C ATOM 312 O ILE A 26 -10.708 8.091 0.070 1.00 0.00 O ATOM 313 CB ILE A 26 -10.946 10.379 -2.228 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.705 9.794 -3.625 1.00 0.00 C ATOM 315 CG2 ILE A 26 -10.981 11.899 -2.280 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.795 10.126 -4.623 1.00 0.00 C ATOM 0 H ILE A 26 -8.469 10.285 -2.764 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.952 10.491 -0.320 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.913 10.017 -1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.753 10.164 -4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.616 8.711 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.751 12.221 -2.981 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.206 12.292 -1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.012 12.274 -2.608 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.554 9.678 -5.587 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.747 9.731 -4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.869 11.208 -4.734 1.00 0.00 H new ATOM 328 N VAL A 27 -9.512 7.579 -1.756 1.00 0.00 N ATOM 329 CA VAL A 27 -9.629 6.141 -1.567 1.00 0.00 C ATOM 330 C VAL A 27 -8.293 5.450 -1.819 1.00 0.00 C ATOM 331 O VAL A 27 -7.981 4.441 -1.191 1.00 0.00 O ATOM 332 CB VAL A 27 -10.710 5.515 -2.485 1.00 0.00 C ATOM 333 CG1 VAL A 27 -12.105 5.928 -2.041 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.481 5.899 -3.941 1.00 0.00 C ATOM 0 H VAL A 27 -8.976 7.853 -2.580 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.931 5.988 -0.531 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.629 4.431 -2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.846 5.476 -2.701 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.276 5.591 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.194 7.013 -2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.254 5.446 -4.563 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.523 6.983 -4.042 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.502 5.542 -4.262 1.00 0.00 H new ATOM 344 N ALA A 28 -7.513 6.000 -2.742 1.00 0.00 N ATOM 345 CA ALA A 28 -6.211 5.438 -3.084 1.00 0.00 C ATOM 346 C ALA A 28 -5.183 5.729 -1.999 1.00 0.00 C ATOM 347 O ALA A 28 -5.304 6.711 -1.262 1.00 0.00 O ATOM 348 CB ALA A 28 -5.734 5.984 -4.420 1.00 0.00 C ATOM 0 H ALA A 28 -7.760 6.838 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.322 4.357 -3.163 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.761 5.556 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.450 5.720 -5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.648 7.069 -4.360 1.00 0.00 H new ATOM 354 N GLY A 29 -4.171 4.878 -1.909 1.00 0.00 N ATOM 355 CA GLY A 29 -3.129 5.055 -0.922 1.00 0.00 C ATOM 356 C GLY A 29 -1.866 4.310 -1.297 1.00 0.00 C ATOM 357 O GLY A 29 -1.794 3.713 -2.372 1.00 0.00 O ATOM 0 H GLY A 29 -4.054 4.061 -2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.906 6.117 -0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.483 4.704 0.047 1.00 0.00 H new ATOM 361 N VAL A 30 -0.879 4.339 -0.412 1.00 0.00 N ATOM 362 CA VAL A 30 0.390 3.657 -0.638 1.00 0.00 C ATOM 363 C VAL A 30 0.975 3.156 0.672 1.00 0.00 C ATOM 364 O VAL A 30 0.808 3.775 1.722 1.00 0.00 O ATOM 365 CB VAL A 30 1.451 4.551 -1.326 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.083 4.838 -2.774 1.00 0.00 C ATOM 367 CG2 VAL A 30 1.652 5.850 -0.557 1.00 0.00 C ATOM 0 H VAL A 30 -0.934 4.833 0.479 1.00 0.00 H new ATOM 0 HA VAL A 30 0.158 2.826 -1.304 1.00 0.00 H new ATOM 0 HB VAL A 30 2.392 4.001 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.849 5.468 -3.226 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.013 3.900 -3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.123 5.352 -2.810 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.402 6.459 -1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.710 6.397 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.988 5.625 0.455 1.00 0.00 H new ATOM 377 N CYS A 31 1.673 2.037 0.599 1.00 0.00 N ATOM 378 CA CYS A 31 2.305 1.454 1.761 1.00 0.00 C ATOM 379 C CYS A 31 3.485 2.301 2.208 1.00 0.00 C ATOM 380 O CYS A 31 4.163 2.920 1.393 1.00 0.00 O ATOM 381 CB CYS A 31 2.784 0.046 1.457 1.00 0.00 C ATOM 382 SG CYS A 31 1.480 -1.222 1.461 1.00 0.00 S ATOM 0 H CYS A 31 1.815 1.512 -0.264 1.00 0.00 H new ATOM 0 HA CYS A 31 1.566 1.417 2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.269 0.045 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.542 -0.231 2.190 1.00 0.00 H new ATOM 387 N VAL A 32 3.724 2.328 3.502 1.00 0.00 N ATOM 388 CA VAL A 32 4.821 3.100 4.060 1.00 0.00 C ATOM 389 C VAL A 32 5.634 2.236 5.009 1.00 0.00 C ATOM 390 O VAL A 32 5.104 1.270 5.560 1.00 0.00 O ATOM 391 CB VAL A 32 4.301 4.324 4.833 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.447 5.230 5.252 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.264 5.088 4.024 1.00 0.00 C ATOM 0 H VAL A 32 3.171 1.822 4.194 1.00 0.00 H new ATOM 0 HA VAL A 32 5.443 3.439 3.232 1.00 0.00 H new ATOM 0 HB VAL A 32 3.812 3.963 5.738 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.052 6.088 5.797 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.132 4.677 5.894 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.979 5.576 4.366 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.916 5.947 4.597 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.711 5.431 3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.421 4.434 3.803 1.00 0.00 H new TER 403 VAL A 32