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+ 148:sc= 0.00678 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 3.08 (180deg=2.84) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.023 -3.999 -1.417 1.00 0.00 N ATOM 2 CA GLY A 1 10.635 -3.108 -0.343 1.00 0.00 C ATOM 3 C GLY A 1 9.155 -2.791 -0.376 1.00 0.00 C ATOM 4 O GLY A 1 8.593 -2.547 -1.443 1.00 0.00 O ATOM 0 H1 GLY A 1 11.997 -3.784 -1.711 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.970 -4.984 -1.087 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.381 -3.869 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.887 -3.563 0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.206 -2.182 -0.416 1.00 0.00 H new ATOM 8 N CYS A 2 8.523 -2.806 0.789 1.00 0.00 N ATOM 9 CA CYS A 2 7.097 -2.526 0.892 1.00 0.00 C ATOM 10 C CYS A 2 6.809 -1.055 0.605 1.00 0.00 C ATOM 11 O CYS A 2 5.805 -0.721 -0.020 1.00 0.00 O ATOM 12 CB CYS A 2 6.586 -2.892 2.285 1.00 0.00 C ATOM 13 SG CYS A 2 7.438 -2.017 3.637 1.00 0.00 S ATOM 0 H CYS A 2 8.977 -3.010 1.679 1.00 0.00 H new ATOM 0 HA CYS A 2 6.578 -3.132 0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.520 -2.673 2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.699 -3.966 2.432 1.00 0.00 H new ATOM 18 N ALA A 3 7.696 -0.180 1.072 1.00 0.00 N ATOM 19 CA ALA A 3 7.537 1.254 0.874 1.00 0.00 C ATOM 20 C ALA A 3 7.445 1.594 -0.608 1.00 0.00 C ATOM 21 O ALA A 3 8.274 1.160 -1.405 1.00 0.00 O ATOM 22 CB ALA A 3 8.689 2.007 1.522 1.00 0.00 C ATOM 0 H ALA A 3 8.534 -0.442 1.591 1.00 0.00 H new ATOM 0 HA ALA A 3 6.605 1.562 1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.557 3.078 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.706 1.795 2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.630 1.688 1.074 1.00 0.00 H new ATOM 28 N GLY A 4 6.427 2.363 -0.966 1.00 0.00 N ATOM 29 CA GLY A 4 6.240 2.739 -2.356 1.00 0.00 C ATOM 30 C GLY A 4 5.151 1.933 -3.042 1.00 0.00 C ATOM 31 O GLY A 4 4.550 2.394 -4.013 1.00 0.00 O ATOM 0 H GLY A 4 5.728 2.733 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.990 3.799 -2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.179 2.604 -2.894 1.00 0.00 H new ATOM 35 N LYS A 5 4.900 0.726 -2.535 1.00 0.00 N ATOM 36 CA LYS A 5 3.882 -0.158 -3.084 1.00 0.00 C ATOM 37 C LYS A 5 2.526 0.528 -3.087 1.00 0.00 C ATOM 38 O LYS A 5 2.254 1.356 -2.239 1.00 0.00 O ATOM 39 CB LYS A 5 3.798 -1.415 -2.229 1.00 0.00 C ATOM 40 CG LYS A 5 3.479 -2.675 -2.997 1.00 0.00 C ATOM 41 CD LYS A 5 1.991 -3.002 -2.956 1.00 0.00 C ATOM 42 CE LYS A 5 1.556 -3.451 -1.565 1.00 0.00 C ATOM 43 NZ LYS A 5 0.092 -3.288 -1.355 1.00 0.00 N ATOM 0 H LYS A 5 5.398 0.338 -1.734 1.00 0.00 H new ATOM 0 HA LYS A 5 4.153 -0.413 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.747 -1.551 -1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.036 -1.268 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.797 -2.559 -4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.046 -3.508 -2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.416 -2.125 -3.253 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.770 -3.787 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.828 -4.497 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.096 -2.875 -0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.134 -3.442 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.193 -2.327 -1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.421 -3.981 -1.936 1.00 0.00 H new ATOM 57 N SER A 6 1.675 0.168 -4.019 1.00 0.00 N ATOM 58 CA SER A 6 0.345 0.749 -4.088 1.00 0.00 C ATOM 59 C SER A 6 -0.535 0.155 -2.988 1.00 0.00 C ATOM 60 O SER A 6 -0.165 -0.850 -2.383 1.00 0.00 O ATOM 61 CB SER A 6 -0.257 0.485 -5.461 1.00 0.00 C ATOM 62 OG SER A 6 0.667 0.822 -6.483 1.00 0.00 O ATOM 0 H SER A 6 1.875 -0.524 -4.742 1.00 0.00 H new ATOM 0 HA SER A 6 0.407 1.827 -3.937 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.535 -0.565 -5.546 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.170 1.068 -5.582 1.00 0.00 H new ATOM 0 HG SER A 6 0.265 0.645 -7.359 1.00 0.00 H new ATOM 68 N CYS A 7 -1.681 0.770 -2.723 1.00 0.00 N ATOM 69 CA CYS A 7 -2.582 0.281 -1.694 1.00 0.00 C ATOM 70 C CYS A 7 -3.836 1.139 -1.630 1.00 0.00 C ATOM 71 O CYS A 7 -3.925 2.179 -2.285 1.00 0.00 O ATOM 72 CB CYS A 7 -1.896 0.262 -0.318 1.00 0.00 C ATOM 73 SG CYS A 7 -1.842 1.853 0.564 1.00 0.00 S ATOM 0 H CYS A 7 -2.006 1.607 -3.207 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.860 -0.740 -1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.409 -0.464 0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.874 -0.095 -0.448 1.00 0.00 H new ATOM 78 N ASN A 8 -4.795 0.701 -0.830 1.00 0.00 N ATOM 79 CA ASN A 8 -6.042 1.429 -0.651 1.00 0.00 C ATOM 80 C ASN A 8 -6.709 1.075 0.664 1.00 0.00 C ATOM 81 O ASN A 8 -6.583 -0.048 1.164 1.00 0.00 O ATOM 82 CB ASN A 8 -7.039 1.212 -1.799 1.00 0.00 C ATOM 83 CG ASN A 8 -7.100 -0.207 -2.346 1.00 0.00 C ATOM 84 OD1 ASN A 8 -7.505 -0.418 -3.484 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.763 -1.192 -1.531 1.00 0.00 N ATOM 0 H ASN A 8 -4.733 -0.162 -0.290 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.763 2.483 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.034 1.494 -1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.782 1.888 -2.615 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.837 -2.160 -1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.429 -0.984 -0.590 1.00 0.00 H new ATOM 92 N ILE A 9 -7.421 2.060 1.199 1.00 0.00 N ATOM 93 CA ILE A 9 -8.153 1.951 2.465 1.00 0.00 C ATOM 94 C ILE A 9 -9.107 0.752 2.468 1.00 0.00 C ATOM 95 O ILE A 9 -9.471 0.239 3.524 1.00 0.00 O ATOM 96 CB ILE A 9 -8.948 3.252 2.735 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.995 4.450 2.795 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.758 3.156 4.024 1.00 0.00 C ATOM 99 CD1 ILE A 9 -6.933 4.329 3.869 1.00 0.00 C ATOM 0 H ILE A 9 -7.510 2.976 0.760 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.419 1.799 3.257 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.649 3.392 1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.508 4.565 1.826 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.575 5.356 2.970 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.303 4.087 4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.465 2.330 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.086 2.983 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.296 5.213 3.852 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.411 4.245 4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.328 3.442 3.684 1.00 0.00 H new ATOM 111 N LEU A 10 -9.495 0.313 1.273 1.00 0.00 N ATOM 112 CA LEU A 10 -10.398 -0.827 1.098 1.00 0.00 C ATOM 113 C LEU A 10 -9.928 -2.061 1.872 1.00 0.00 C ATOM 114 O LEU A 10 -10.726 -2.933 2.201 1.00 0.00 O ATOM 115 CB LEU A 10 -10.503 -1.178 -0.386 1.00 0.00 C ATOM 116 CG LEU A 10 -11.025 -0.061 -1.287 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.810 -0.420 -2.746 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.498 0.203 -1.012 1.00 0.00 C ATOM 0 H LEU A 10 -9.193 0.737 0.396 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.371 -0.534 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.517 -1.478 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.157 -2.043 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.469 0.851 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.186 0.384 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.745 -0.560 -2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.344 -1.342 -2.976 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.852 1.002 -1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.072 -0.703 -1.204 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.626 0.500 0.029 1.00 0.00 H new ATOM 130 N GLY A 11 -8.628 -2.137 2.146 1.00 0.00 N ATOM 131 CA GLY A 11 -8.090 -3.274 2.870 1.00 0.00 C ATOM 132 C GLY A 11 -7.731 -4.412 1.943 1.00 0.00 C ATOM 133 O GLY A 11 -7.118 -5.393 2.353 1.00 0.00 O ATOM 0 H GLY A 11 -7.940 -1.433 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.205 -2.965 3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.821 -3.618 3.601 1.00 0.00 H new ATOM 137 N SER A 12 -8.116 -4.268 0.682 1.00 0.00 N ATOM 138 CA SER A 12 -7.841 -5.271 -0.331 1.00 0.00 C ATOM 139 C SER A 12 -6.370 -5.228 -0.724 1.00 0.00 C ATOM 140 O SER A 12 -5.831 -6.200 -1.248 1.00 0.00 O ATOM 141 CB SER A 12 -8.730 -5.044 -1.558 1.00 0.00 C ATOM 142 OG SER A 12 -8.563 -6.075 -2.515 1.00 0.00 O ATOM 0 H SER A 12 -8.626 -3.455 0.336 1.00 0.00 H new ATOM 0 HA SER A 12 -8.064 -6.256 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.774 -4.998 -1.249 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.489 -4.082 -2.011 1.00 0.00 H new ATOM 0 HG SER A 12 -9.144 -5.903 -3.285 1.00 0.00 H new ATOM 148 N ASP A 13 -5.726 -4.094 -0.460 1.00 0.00 N ATOM 149 CA ASP A 13 -4.313 -3.934 -0.782 1.00 0.00 C ATOM 150 C ASP A 13 -3.562 -3.272 0.363 1.00 0.00 C ATOM 151 O ASP A 13 -3.059 -2.175 0.203 1.00 0.00 O ATOM 152 CB ASP A 13 -4.110 -3.067 -2.032 1.00 0.00 C ATOM 153 CG ASP A 13 -2.772 -3.335 -2.701 1.00 0.00 C ATOM 154 OD1 ASP A 13 -2.074 -4.288 -2.285 1.00 0.00 O ATOM 155 OD2 ASP A 13 -2.410 -2.592 -3.632 1.00 0.00 O ATOM 0 H ASP A 13 -6.158 -3.278 -0.027 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.926 -4.937 -0.961 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.915 -3.260 -2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.173 -2.014 -1.757 1.00 0.00 H new ATOM 160 N PRO A 14 -3.469 -3.895 1.540 1.00 0.00 N ATOM 161 CA PRO A 14 -2.746 -3.299 2.659 1.00 0.00 C ATOM 162 C PRO A 14 -1.228 -3.417 2.467 1.00 0.00 C ATOM 163 O PRO A 14 -0.726 -3.271 1.350 1.00 0.00 O ATOM 164 CB PRO A 14 -3.247 -4.100 3.855 1.00 0.00 C ATOM 165 CG PRO A 14 -3.570 -5.433 3.297 1.00 0.00 C ATOM 166 CD PRO A 14 -4.037 -5.207 1.882 1.00 0.00 C ATOM 0 HA PRO A 14 -2.921 -2.229 2.772 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.487 -4.169 4.633 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.124 -3.635 4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.696 -6.083 3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.345 -5.922 3.887 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.678 -5.987 1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.125 -5.204 1.814 1.00 0.00 H new ATOM 174 N CYS A 15 -0.489 -3.664 3.537 1.00 0.00 N ATOM 175 CA CYS A 15 0.956 -3.765 3.436 1.00 0.00 C ATOM 176 C CYS A 15 1.499 -4.895 4.292 1.00 0.00 C ATOM 177 O CYS A 15 0.804 -5.412 5.170 1.00 0.00 O ATOM 178 CB CYS A 15 1.584 -2.445 3.868 1.00 0.00 C ATOM 179 SG CYS A 15 0.981 -1.014 2.920 1.00 0.00 S ATOM 0 H CYS A 15 -0.863 -3.797 4.477 1.00 0.00 H new ATOM 0 HA CYS A 15 1.211 -3.981 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.379 -2.283 4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.666 -2.513 3.760 1.00 0.00 H new ATOM 184 N ASP A 16 2.743 -5.263 4.014 1.00 0.00 N ATOM 185 CA ASP A 16 3.440 -6.324 4.725 1.00 0.00 C ATOM 186 C ASP A 16 3.530 -5.993 6.209 1.00 0.00 C ATOM 187 O ASP A 16 3.423 -4.828 6.597 1.00 0.00 O ATOM 188 CB ASP A 16 4.854 -6.496 4.155 1.00 0.00 C ATOM 189 CG ASP A 16 4.898 -6.390 2.639 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.592 -5.293 2.108 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.235 -7.394 1.982 1.00 0.00 O ATOM 0 H ASP A 16 3.302 -4.828 3.280 1.00 0.00 H new ATOM 0 HA ASP A 16 2.882 -7.252 4.598 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.509 -5.739 4.586 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.247 -7.467 4.458 1.00 0.00 H new ATOM 196 N ALA A 17 3.722 -7.016 7.036 1.00 0.00 N ATOM 197 CA ALA A 17 3.823 -6.828 8.480 1.00 0.00 C ATOM 198 C ALA A 17 4.892 -5.794 8.822 1.00 0.00 C ATOM 199 O ALA A 17 6.052 -5.936 8.442 1.00 0.00 O ATOM 200 CB ALA A 17 4.125 -8.152 9.165 1.00 0.00 C ATOM 0 H ALA A 17 3.811 -7.985 6.731 1.00 0.00 H new ATOM 0 HA ALA A 17 2.865 -6.457 8.843 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.198 -7.997 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.325 -8.862 8.954 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.069 -8.548 8.791 1.00 0.00 H new ATOM 206 N GLY A 18 4.483 -4.744 9.524 1.00 0.00 N ATOM 207 CA GLY A 18 5.405 -3.686 9.887 1.00 0.00 C ATOM 208 C GLY A 18 5.208 -2.456 9.025 1.00 0.00 C ATOM 209 O GLY A 18 5.363 -1.328 9.488 1.00 0.00 O ATOM 0 H GLY A 18 3.526 -4.607 9.849 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.264 -3.423 10.935 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.429 -4.044 9.783 1.00 0.00 H new ATOM 213 N CYS A 19 4.851 -2.684 7.771 1.00 0.00 N ATOM 214 CA CYS A 19 4.613 -1.607 6.827 1.00 0.00 C ATOM 215 C CYS A 19 3.151 -1.173 6.893 1.00 0.00 C ATOM 216 O CYS A 19 2.276 -1.970 7.231 1.00 0.00 O ATOM 217 CB CYS A 19 4.979 -2.072 5.419 1.00 0.00 C ATOM 218 SG CYS A 19 6.633 -2.832 5.308 1.00 0.00 S ATOM 0 H CYS A 19 4.719 -3.617 7.381 1.00 0.00 H new ATOM 0 HA CYS A 19 5.236 -0.750 7.084 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.234 -2.791 5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.934 -1.220 4.741 1.00 0.00 H new ATOM 223 N PHE A 20 2.882 0.090 6.593 1.00 0.00 N ATOM 224 CA PHE A 20 1.516 0.593 6.655 1.00 0.00 C ATOM 225 C PHE A 20 1.071 1.224 5.342 1.00 0.00 C ATOM 226 O PHE A 20 1.867 1.838 4.630 1.00 0.00 O ATOM 227 CB PHE A 20 1.358 1.591 7.813 1.00 0.00 C ATOM 228 CG PHE A 20 2.301 2.765 7.781 1.00 0.00 C ATOM 229 CD1 PHE A 20 2.014 3.884 7.015 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.459 2.758 8.540 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.868 4.969 7.002 1.00 0.00 C ATOM 232 CE2 PHE A 20 4.316 3.841 8.534 1.00 0.00 C ATOM 233 CZ PHE A 20 4.020 4.948 7.763 1.00 0.00 C ATOM 0 H PHE A 20 3.580 0.777 6.308 1.00 0.00 H new ATOM 0 HA PHE A 20 0.868 -0.265 6.835 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.335 1.967 7.810 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.499 1.058 8.753 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.112 3.908 6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.695 1.895 9.144 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.635 5.833 6.397 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.216 3.822 9.131 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.689 5.796 7.755 1.00 0.00 H new ATOM 243 N CYS A 21 -0.212 1.063 5.042 1.00 0.00 N ATOM 244 CA CYS A 21 -0.809 1.616 3.833 1.00 0.00 C ATOM 245 C CYS A 21 -1.179 3.076 4.083 1.00 0.00 C ATOM 246 O CYS A 21 -2.121 3.367 4.823 1.00 0.00 O ATOM 247 CB CYS A 21 -2.049 0.789 3.426 1.00 0.00 C ATOM 248 SG CYS A 21 -3.093 1.560 2.138 1.00 0.00 S ATOM 0 H CYS A 21 -0.867 0.546 5.629 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.094 1.569 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.717 -0.186 3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.659 0.614 4.312 1.00 0.00 H new ATOM 253 N LEU A 22 -0.419 3.988 3.492 1.00 0.00 N ATOM 254 CA LEU A 22 -0.657 5.413 3.669 1.00 0.00 C ATOM 255 C LEU A 22 -1.541 5.951 2.550 1.00 0.00 C ATOM 256 O LEU A 22 -1.210 5.818 1.375 1.00 0.00 O ATOM 257 CB LEU A 22 0.674 6.167 3.695 1.00 0.00 C ATOM 258 CG LEU A 22 0.580 7.654 4.043 1.00 0.00 C ATOM 259 CD1 LEU A 22 0.123 7.839 5.482 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.919 8.337 3.815 1.00 0.00 C ATOM 0 H LEU A 22 0.369 3.765 2.884 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.170 5.564 4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.332 5.683 4.417 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.147 6.069 2.718 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.159 8.116 3.388 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.062 8.903 5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.858 7.383 5.614 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.837 7.364 6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.836 9.394 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.677 7.872 4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.206 8.235 2.768 1.00 0.00 H new ATOM 272 N PRO A 23 -2.678 6.568 2.901 1.00 0.00 N ATOM 273 CA PRO A 23 -3.611 7.124 1.919 1.00 0.00 C ATOM 274 C PRO A 23 -3.036 8.331 1.183 1.00 0.00 C ATOM 275 O PRO A 23 -2.518 9.261 1.801 1.00 0.00 O ATOM 276 CB PRO A 23 -4.826 7.552 2.756 1.00 0.00 C ATOM 277 CG PRO A 23 -4.627 6.943 4.104 1.00 0.00 C ATOM 278 CD PRO A 23 -3.147 6.768 4.275 1.00 0.00 C ATOM 0 HA PRO A 23 -3.847 6.395 1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.891 8.638 2.823 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.755 7.204 2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.035 7.585 4.884 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.142 5.985 4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.688 7.643 4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.912 5.914 4.910 1.00 0.00 H new ATOM 286 N VAL A 24 -3.143 8.312 -0.137 1.00 0.00 N ATOM 287 CA VAL A 24 -2.651 9.403 -0.966 1.00 0.00 C ATOM 288 C VAL A 24 -3.830 10.226 -1.480 1.00 0.00 C ATOM 289 O VAL A 24 -3.675 11.367 -1.912 1.00 0.00 O ATOM 290 CB VAL A 24 -1.802 8.883 -2.154 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.675 8.329 -3.272 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.880 9.975 -2.676 1.00 0.00 C ATOM 0 H VAL A 24 -3.569 7.547 -0.660 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.005 10.031 -0.353 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.188 8.062 -1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.042 7.975 -4.086 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.273 7.501 -2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.335 9.114 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.293 9.588 -3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.475 10.823 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.210 10.297 -1.879 1.00 0.00 H new ATOM 302 N GLY A 25 -5.013 9.624 -1.425 1.00 0.00 N ATOM 303 CA GLY A 25 -6.210 10.294 -1.882 1.00 0.00 C ATOM 304 C GLY A 25 -7.416 9.962 -1.027 1.00 0.00 C ATOM 305 O GLY A 25 -7.332 9.961 0.197 1.00 0.00 O ATOM 0 H GLY A 25 -5.162 8.679 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.047 11.372 -1.873 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.411 10.011 -2.915 1.00 0.00 H new ATOM 309 N ILE A 26 -8.540 9.678 -1.675 1.00 0.00 N ATOM 310 CA ILE A 26 -9.773 9.348 -0.964 1.00 0.00 C ATOM 311 C ILE A 26 -9.742 7.920 -0.439 1.00 0.00 C ATOM 312 O ILE A 26 -10.246 7.628 0.641 1.00 0.00 O ATOM 313 CB ILE A 26 -11.017 9.539 -1.859 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.841 8.816 -3.200 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.278 11.021 -2.075 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.066 8.872 -4.090 1.00 0.00 C ATOM 0 H ILE A 26 -8.625 9.669 -2.691 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.842 10.036 -0.121 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.879 9.102 -1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.997 9.256 -3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.589 7.773 -3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.157 11.147 -2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.450 11.504 -1.113 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.414 11.476 -2.560 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.865 8.339 -5.020 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.908 8.406 -3.579 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.307 9.912 -4.312 1.00 0.00 H new ATOM 328 N VAL A 27 -9.143 7.040 -1.217 1.00 0.00 N ATOM 329 CA VAL A 27 -9.036 5.642 -0.844 1.00 0.00 C ATOM 330 C VAL A 27 -7.687 5.082 -1.274 1.00 0.00 C ATOM 331 O VAL A 27 -7.104 4.249 -0.584 1.00 0.00 O ATOM 332 CB VAL A 27 -10.179 4.791 -1.455 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.189 4.877 -2.976 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.079 3.343 -0.999 1.00 0.00 C ATOM 0 H VAL A 27 -8.721 7.270 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.123 5.587 0.241 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.122 5.201 -1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.003 4.268 -3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.331 5.914 -3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.240 4.510 -3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.891 2.766 -1.440 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.123 2.927 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.151 3.298 0.088 1.00 0.00 H new ATOM 344 N ALA A 28 -7.200 5.552 -2.414 1.00 0.00 N ATOM 345 CA ALA A 28 -5.921 5.105 -2.940 1.00 0.00 C ATOM 346 C ALA A 28 -4.773 5.632 -2.094 1.00 0.00 C ATOM 347 O ALA A 28 -4.863 6.717 -1.517 1.00 0.00 O ATOM 348 CB ALA A 28 -5.757 5.549 -4.385 1.00 0.00 C ATOM 0 H ALA A 28 -7.674 6.245 -2.993 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.901 4.016 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.794 5.206 -4.764 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.557 5.123 -4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.802 6.637 -4.439 1.00 0.00 H new ATOM 354 N GLY A 29 -3.705 4.860 -2.030 1.00 0.00 N ATOM 355 CA GLY A 29 -2.542 5.242 -1.267 1.00 0.00 C ATOM 356 C GLY A 29 -1.347 4.396 -1.633 1.00 0.00 C ATOM 357 O GLY A 29 -1.351 3.738 -2.677 1.00 0.00 O ATOM 0 H GLY A 29 -3.623 3.960 -2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.315 6.293 -1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.752 5.138 -0.202 1.00 0.00 H new ATOM 361 N VAL A 30 -0.337 4.393 -0.778 1.00 0.00 N ATOM 362 CA VAL A 30 0.865 3.605 -1.011 1.00 0.00 C ATOM 363 C VAL A 30 1.454 3.102 0.302 1.00 0.00 C ATOM 364 O VAL A 30 1.341 3.751 1.343 1.00 0.00 O ATOM 365 CB VAL A 30 1.967 4.384 -1.770 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.536 4.723 -3.190 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.365 5.646 -1.016 1.00 0.00 C ATOM 0 H VAL A 30 -0.325 4.930 0.089 1.00 0.00 H new ATOM 0 HA VAL A 30 0.546 2.769 -1.633 1.00 0.00 H new ATOM 0 HB VAL A 30 2.839 3.733 -1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.334 5.269 -3.692 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.327 3.803 -3.736 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.638 5.339 -3.160 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.140 6.173 -1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.495 6.293 -0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.745 5.376 -0.031 1.00 0.00 H new ATOM 377 N CYS A 31 2.091 1.947 0.233 1.00 0.00 N ATOM 378 CA CYS A 31 2.721 1.342 1.382 1.00 0.00 C ATOM 379 C CYS A 31 3.939 2.134 1.811 1.00 0.00 C ATOM 380 O CYS A 31 4.676 2.661 0.983 1.00 0.00 O ATOM 381 CB CYS A 31 3.137 -0.081 1.059 1.00 0.00 C ATOM 382 SG CYS A 31 1.767 -1.270 1.072 1.00 0.00 S ATOM 0 H CYS A 31 2.184 1.404 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 31 1.999 1.337 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.609 -0.097 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.890 -0.401 1.780 1.00 0.00 H new ATOM 387 N VAL A 32 4.144 2.220 3.108 1.00 0.00 N ATOM 388 CA VAL A 32 5.272 2.947 3.655 1.00 0.00 C ATOM 389 C VAL A 32 5.929 2.135 4.763 1.00 0.00 C ATOM 390 O VAL A 32 5.283 1.273 5.365 1.00 0.00 O ATOM 391 CB VAL A 32 4.823 4.300 4.225 1.00 0.00 C ATOM 392 CG1 VAL A 32 6.004 5.080 4.779 1.00 0.00 C ATOM 393 CG2 VAL A 32 4.071 5.115 3.186 1.00 0.00 C ATOM 0 H VAL A 32 3.539 1.792 3.809 1.00 0.00 H new ATOM 0 HA VAL A 32 5.986 3.119 2.849 1.00 0.00 H new ATOM 0 HB VAL A 32 4.138 4.099 5.049 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.656 6.034 5.176 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.477 4.506 5.576 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.727 5.260 3.983 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.767 6.067 3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.719 5.298 2.329 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.187 4.565 2.862 1.00 0.00 H new TER 403 VAL A 32