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= -0.24 K(o=0.54,f=0.011) USER MOD Set 1.2: A 12 SER OG : rot 84:sc= 0.78 USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.00241 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 0.183 (180deg=-0.548!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.114 -2.495 -1.038 1.00 0.00 N ATOM 2 CA GLY A 1 10.465 -3.351 -0.067 1.00 0.00 C ATOM 3 C GLY A 1 8.975 -3.094 0.011 1.00 0.00 C ATOM 4 O GLY A 1 8.304 -2.975 -1.014 1.00 0.00 O ATOM 0 H1 GLY A 1 11.844 -3.036 -1.544 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.409 -2.144 -1.718 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.555 -1.689 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.639 -4.394 -0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.912 -3.190 0.914 1.00 0.00 H new ATOM 8 N CYS A 2 8.457 -3.005 1.227 1.00 0.00 N ATOM 9 CA CYS A 2 7.038 -2.756 1.430 1.00 0.00 C ATOM 10 C CYS A 2 6.703 -1.284 1.205 1.00 0.00 C ATOM 11 O CYS A 2 5.700 -0.962 0.579 1.00 0.00 O ATOM 12 CB CYS A 2 6.613 -3.198 2.833 1.00 0.00 C ATOM 13 SG CYS A 2 7.766 -2.715 4.158 1.00 0.00 S ATOM 0 H CYS A 2 8.997 -3.101 2.087 1.00 0.00 H new ATOM 0 HA CYS A 2 6.482 -3.342 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.632 -2.777 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.504 -4.282 2.841 1.00 0.00 H new ATOM 18 N ALA A 3 7.548 -0.397 1.716 1.00 0.00 N ATOM 19 CA ALA A 3 7.338 1.038 1.568 1.00 0.00 C ATOM 20 C ALA A 3 7.354 1.447 0.098 1.00 0.00 C ATOM 21 O ALA A 3 8.194 0.984 -0.671 1.00 0.00 O ATOM 22 CB ALA A 3 8.396 1.808 2.345 1.00 0.00 C ATOM 0 H ALA A 3 8.388 -0.647 2.238 1.00 0.00 H new ATOM 0 HA ALA A 3 6.356 1.281 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.228 2.878 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.334 1.546 3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.385 1.552 1.965 1.00 0.00 H new ATOM 28 N GLY A 4 6.419 2.308 -0.286 1.00 0.00 N ATOM 29 CA GLY A 4 6.348 2.753 -1.668 1.00 0.00 C ATOM 30 C GLY A 4 5.317 1.984 -2.474 1.00 0.00 C ATOM 31 O GLY A 4 4.875 2.440 -3.527 1.00 0.00 O ATOM 0 H GLY A 4 5.711 2.706 0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.105 3.815 -1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.327 2.639 -2.134 1.00 0.00 H new ATOM 35 N LYS A 5 4.942 0.811 -1.974 1.00 0.00 N ATOM 36 CA LYS A 5 3.958 -0.042 -2.637 1.00 0.00 C ATOM 37 C LYS A 5 2.615 0.646 -2.780 1.00 0.00 C ATOM 38 O LYS A 5 2.294 1.550 -2.030 1.00 0.00 O ATOM 39 CB LYS A 5 3.759 -1.334 -1.853 1.00 0.00 C ATOM 40 CG LYS A 5 4.599 -2.478 -2.355 1.00 0.00 C ATOM 41 CD LYS A 5 4.381 -3.733 -1.527 1.00 0.00 C ATOM 42 CE LYS A 5 5.212 -4.898 -2.037 1.00 0.00 C ATOM 43 NZ LYS A 5 4.977 -6.134 -1.243 1.00 0.00 N ATOM 0 H LYS A 5 5.308 0.425 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 5 4.349 -0.258 -3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.995 -1.153 -0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.708 -1.619 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.354 -2.681 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.652 -2.199 -2.324 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.638 -3.531 -0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.325 -4.003 -1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.970 -5.087 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.269 -4.636 -1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.337 -6.957 -1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.472 -6.061 -0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.957 -6.250 -1.074 1.00 0.00 H new ATOM 57 N SER A 6 1.827 0.192 -3.729 1.00 0.00 N ATOM 58 CA SER A 6 0.503 0.748 -3.940 1.00 0.00 C ATOM 59 C SER A 6 -0.498 0.030 -3.037 1.00 0.00 C ATOM 60 O SER A 6 -0.326 -1.154 -2.748 1.00 0.00 O ATOM 61 CB SER A 6 0.109 0.608 -5.406 1.00 0.00 C ATOM 62 OG SER A 6 1.171 1.024 -6.249 1.00 0.00 O ATOM 0 H SER A 6 2.078 -0.562 -4.369 1.00 0.00 H new ATOM 0 HA SER A 6 0.505 1.808 -3.687 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.149 -0.429 -5.622 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.779 1.206 -5.608 1.00 0.00 H new ATOM 0 HG SER A 6 0.902 0.926 -7.186 1.00 0.00 H new ATOM 68 N CYS A 7 -1.519 0.743 -2.580 1.00 0.00 N ATOM 69 CA CYS A 7 -2.520 0.163 -1.697 1.00 0.00 C ATOM 70 C CYS A 7 -3.762 1.047 -1.659 1.00 0.00 C ATOM 71 O CYS A 7 -3.846 2.040 -2.385 1.00 0.00 O ATOM 72 CB CYS A 7 -1.937 0.001 -0.285 1.00 0.00 C ATOM 73 SG CYS A 7 -1.798 1.545 0.673 1.00 0.00 S ATOM 0 H CYS A 7 -1.675 1.725 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.804 -0.818 -2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.561 -0.699 0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.947 -0.449 -0.366 1.00 0.00 H new ATOM 78 N ASN A 8 -4.721 0.689 -0.813 1.00 0.00 N ATOM 79 CA ASN A 8 -5.955 1.455 -0.674 1.00 0.00 C ATOM 80 C ASN A 8 -6.547 1.258 0.712 1.00 0.00 C ATOM 81 O ASN A 8 -6.371 0.207 1.331 1.00 0.00 O ATOM 82 CB ASN A 8 -7.012 1.077 -1.727 1.00 0.00 C ATOM 83 CG ASN A 8 -6.624 -0.102 -2.594 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.980 0.055 -3.627 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.998 -1.292 -2.161 1.00 0.00 N ATOM 0 H ASN A 8 -4.667 -0.132 -0.210 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.687 2.500 -0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.950 0.849 -1.220 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.197 1.940 -2.367 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.752 -2.128 -2.691 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.533 -1.375 -1.296 1.00 0.00 H new ATOM 92 N ILE A 9 -7.247 2.284 1.185 1.00 0.00 N ATOM 93 CA ILE A 9 -7.883 2.279 2.503 1.00 0.00 C ATOM 94 C ILE A 9 -8.903 1.145 2.644 1.00 0.00 C ATOM 95 O ILE A 9 -9.303 0.788 3.749 1.00 0.00 O ATOM 96 CB ILE A 9 -8.576 3.635 2.772 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.845 3.824 4.269 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.871 3.757 1.980 1.00 0.00 C ATOM 99 CD1 ILE A 9 -7.586 3.884 5.108 1.00 0.00 C ATOM 0 H ILE A 9 -7.391 3.149 0.664 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.095 2.117 3.239 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.900 4.423 2.441 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.413 4.743 4.414 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.469 3.004 4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.336 4.720 2.189 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.654 3.682 0.914 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.551 2.956 2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.853 4.019 6.156 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.027 2.955 4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.970 4.721 4.780 1.00 0.00 H new ATOM 111 N LEU A 10 -9.315 0.589 1.509 1.00 0.00 N ATOM 112 CA LEU A 10 -10.284 -0.503 1.474 1.00 0.00 C ATOM 113 C LEU A 10 -9.808 -1.706 2.283 1.00 0.00 C ATOM 114 O LEU A 10 -10.615 -2.508 2.748 1.00 0.00 O ATOM 115 CB LEU A 10 -10.536 -0.915 0.027 1.00 0.00 C ATOM 116 CG LEU A 10 -11.073 0.199 -0.868 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.041 -0.229 -2.326 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.488 0.576 -0.455 1.00 0.00 C ATOM 0 H LEU A 10 -8.988 0.882 0.588 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.211 -0.148 1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.604 -1.287 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.244 -1.744 0.017 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.434 1.074 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.427 0.577 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.015 -0.453 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.658 -1.118 -2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.856 1.371 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.137 -0.295 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.485 0.922 0.579 1.00 0.00 H new ATOM 130 N GLY A 11 -8.496 -1.827 2.446 1.00 0.00 N ATOM 131 CA GLY A 11 -7.946 -2.937 3.205 1.00 0.00 C ATOM 132 C GLY A 11 -7.755 -4.179 2.360 1.00 0.00 C ATOM 133 O GLY A 11 -7.161 -5.157 2.809 1.00 0.00 O ATOM 0 H GLY A 11 -7.804 -1.180 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.988 -2.641 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.609 -3.167 4.039 1.00 0.00 H new ATOM 137 N SER A 12 -8.253 -4.132 1.134 1.00 0.00 N ATOM 138 CA SER A 12 -8.135 -5.242 0.203 1.00 0.00 C ATOM 139 C SER A 12 -6.693 -5.392 -0.244 1.00 0.00 C ATOM 140 O SER A 12 -6.208 -6.494 -0.497 1.00 0.00 O ATOM 141 CB SER A 12 -9.032 -4.991 -1.010 1.00 0.00 C ATOM 142 OG SER A 12 -8.789 -3.702 -1.556 1.00 0.00 O ATOM 0 H SER A 12 -8.749 -3.324 0.757 1.00 0.00 H new ATOM 0 HA SER A 12 -8.448 -6.161 0.699 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.849 -5.753 -1.768 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.079 -5.076 -0.718 1.00 0.00 H new ATOM 0 HG SER A 12 -8.021 -3.744 -2.164 1.00 0.00 H new ATOM 148 N ASP A 13 -6.027 -4.253 -0.342 1.00 0.00 N ATOM 149 CA ASP A 13 -4.645 -4.185 -0.771 1.00 0.00 C ATOM 150 C ASP A 13 -3.802 -3.472 0.276 1.00 0.00 C ATOM 151 O ASP A 13 -3.331 -2.375 0.038 1.00 0.00 O ATOM 152 CB ASP A 13 -4.568 -3.420 -2.097 1.00 0.00 C ATOM 153 CG ASP A 13 -5.403 -4.069 -3.182 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.931 -5.045 -3.798 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.558 -3.620 -3.384 1.00 0.00 O ATOM 0 H ASP A 13 -6.436 -3.344 -0.124 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.261 -5.197 -0.902 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.907 -2.396 -1.944 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.529 -3.366 -2.424 1.00 0.00 H new ATOM 160 N PRO A 14 -3.622 -4.065 1.469 1.00 0.00 N ATOM 161 CA PRO A 14 -2.835 -3.447 2.539 1.00 0.00 C ATOM 162 C PRO A 14 -1.327 -3.503 2.252 1.00 0.00 C ATOM 163 O PRO A 14 -0.898 -3.275 1.123 1.00 0.00 O ATOM 164 CB PRO A 14 -3.223 -4.271 3.767 1.00 0.00 C ATOM 165 CG PRO A 14 -3.553 -5.608 3.223 1.00 0.00 C ATOM 166 CD PRO A 14 -4.181 -5.363 1.877 1.00 0.00 C ATOM 0 HA PRO A 14 -3.038 -2.383 2.661 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.404 -4.325 4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.074 -3.832 4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.658 -6.224 3.130 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.239 -6.140 3.883 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.928 -6.150 1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.269 -5.329 1.942 1.00 0.00 H new ATOM 174 N CYS A 15 -0.517 -3.780 3.263 1.00 0.00 N ATOM 175 CA CYS A 15 0.922 -3.818 3.076 1.00 0.00 C ATOM 176 C CYS A 15 1.562 -4.973 3.824 1.00 0.00 C ATOM 177 O CYS A 15 0.966 -5.540 4.742 1.00 0.00 O ATOM 178 CB CYS A 15 1.525 -2.505 3.556 1.00 0.00 C ATOM 179 SG CYS A 15 0.823 -1.048 2.732 1.00 0.00 S ATOM 0 H CYS A 15 -0.830 -3.980 4.213 1.00 0.00 H new ATOM 0 HA CYS A 15 1.119 -3.963 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.372 -2.415 4.631 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.602 -2.525 3.388 1.00 0.00 H new ATOM 184 N ASP A 16 2.786 -5.299 3.420 1.00 0.00 N ATOM 185 CA ASP A 16 3.559 -6.372 4.034 1.00 0.00 C ATOM 186 C ASP A 16 3.783 -6.058 5.507 1.00 0.00 C ATOM 187 O ASP A 16 3.849 -4.886 5.887 1.00 0.00 O ATOM 188 CB ASP A 16 4.918 -6.522 3.342 1.00 0.00 C ATOM 189 CG ASP A 16 4.829 -6.453 1.829 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.282 -7.381 1.206 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.300 -5.451 1.252 1.00 0.00 O ATOM 0 H ASP A 16 3.270 -4.826 2.657 1.00 0.00 H new ATOM 0 HA ASP A 16 3.003 -7.304 3.930 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.587 -5.738 3.696 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.362 -7.475 3.630 1.00 0.00 H new ATOM 196 N ALA A 17 3.895 -7.099 6.326 1.00 0.00 N ATOM 197 CA ALA A 17 4.107 -6.930 7.759 1.00 0.00 C ATOM 198 C ALA A 17 5.283 -5.999 8.034 1.00 0.00 C ATOM 199 O ALA A 17 6.409 -6.258 7.613 1.00 0.00 O ATOM 200 CB ALA A 17 4.331 -8.279 8.424 1.00 0.00 C ATOM 0 H ALA A 17 3.842 -8.071 6.021 1.00 0.00 H new ATOM 0 HA ALA A 17 3.211 -6.475 8.182 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.488 -8.136 9.493 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.457 -8.912 8.267 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.209 -8.758 7.989 1.00 0.00 H new ATOM 206 N GLY A 18 4.999 -4.905 8.725 1.00 0.00 N ATOM 207 CA GLY A 18 6.022 -3.928 9.033 1.00 0.00 C ATOM 208 C GLY A 18 5.681 -2.573 8.452 1.00 0.00 C ATOM 209 O GLY A 18 5.885 -1.541 9.087 1.00 0.00 O ATOM 0 H GLY A 18 4.071 -4.676 9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.135 -3.845 10.114 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.980 -4.265 8.638 1.00 0.00 H new ATOM 213 N CYS A 19 5.140 -2.585 7.243 1.00 0.00 N ATOM 214 CA CYS A 19 4.749 -1.360 6.565 1.00 0.00 C ATOM 215 C CYS A 19 3.241 -1.154 6.644 1.00 0.00 C ATOM 216 O CYS A 19 2.469 -2.114 6.645 1.00 0.00 O ATOM 217 CB CYS A 19 5.206 -1.381 5.108 1.00 0.00 C ATOM 218 SG CYS A 19 6.973 -0.990 4.873 1.00 0.00 S ATOM 0 H CYS A 19 4.961 -3.436 6.709 1.00 0.00 H new ATOM 0 HA CYS A 19 5.236 -0.526 7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.005 -2.367 4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.609 -0.667 4.541 1.00 0.00 H new ATOM 223 N PHE A 20 2.824 0.101 6.713 1.00 0.00 N ATOM 224 CA PHE A 20 1.409 0.433 6.798 1.00 0.00 C ATOM 225 C PHE A 20 0.915 1.087 5.513 1.00 0.00 C ATOM 226 O PHE A 20 1.667 1.777 4.827 1.00 0.00 O ATOM 227 CB PHE A 20 1.134 1.341 8.007 1.00 0.00 C ATOM 228 CG PHE A 20 1.929 2.620 8.042 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.518 3.733 7.324 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.082 2.710 8.808 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.242 4.909 7.368 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.810 3.883 8.854 1.00 0.00 C ATOM 233 CZ PHE A 20 3.390 4.984 8.134 1.00 0.00 C ATOM 0 H PHE A 20 3.447 0.909 6.712 1.00 0.00 H new ATOM 0 HA PHE A 20 0.858 -0.498 6.933 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.073 1.591 8.020 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.340 0.779 8.918 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.622 3.680 6.724 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.414 1.853 9.375 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.911 5.769 6.804 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.707 3.939 9.453 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.958 5.902 8.169 1.00 0.00 H new ATOM 243 N CYS A 21 -0.356 0.865 5.203 1.00 0.00 N ATOM 244 CA CYS A 21 -0.972 1.437 4.014 1.00 0.00 C ATOM 245 C CYS A 21 -1.454 2.851 4.325 1.00 0.00 C ATOM 246 O CYS A 21 -2.301 3.045 5.200 1.00 0.00 O ATOM 247 CB CYS A 21 -2.142 0.557 3.538 1.00 0.00 C ATOM 248 SG CYS A 21 -3.128 1.287 2.187 1.00 0.00 S ATOM 0 H CYS A 21 -0.984 0.289 5.763 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.235 1.480 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.748 -0.404 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.799 0.357 4.385 1.00 0.00 H new ATOM 253 N LEU A 22 -0.905 3.835 3.627 1.00 0.00 N ATOM 254 CA LEU A 22 -1.276 5.221 3.849 1.00 0.00 C ATOM 255 C LEU A 22 -2.027 5.775 2.642 1.00 0.00 C ATOM 256 O LEU A 22 -1.519 5.741 1.523 1.00 0.00 O ATOM 257 CB LEU A 22 -0.021 6.056 4.112 1.00 0.00 C ATOM 258 CG LEU A 22 -0.273 7.495 4.558 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.940 7.519 5.922 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.031 8.274 4.585 1.00 0.00 C ATOM 0 H LEU A 22 -0.201 3.697 2.902 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.932 5.273 4.718 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.574 5.556 4.876 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.579 6.075 3.202 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.944 7.970 3.842 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.112 8.552 6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.893 6.992 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.294 7.030 6.651 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.837 9.298 4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.723 7.801 5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.470 8.282 3.588 1.00 0.00 H new ATOM 272 N PRO A 23 -3.248 6.289 2.854 1.00 0.00 N ATOM 273 CA PRO A 23 -4.066 6.852 1.776 1.00 0.00 C ATOM 274 C PRO A 23 -3.411 8.069 1.123 1.00 0.00 C ATOM 275 O PRO A 23 -2.962 8.991 1.804 1.00 0.00 O ATOM 276 CB PRO A 23 -5.371 7.252 2.475 1.00 0.00 C ATOM 277 CG PRO A 23 -5.021 7.361 3.920 1.00 0.00 C ATOM 278 CD PRO A 23 -3.926 6.361 4.158 1.00 0.00 C ATOM 0 HA PRO A 23 -4.210 6.138 0.965 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.751 8.198 2.089 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.149 6.506 2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.688 8.369 4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.886 7.149 4.548 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.248 6.686 4.947 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.324 5.392 4.459 1.00 0.00 H new ATOM 286 N VAL A 24 -3.360 8.054 -0.202 1.00 0.00 N ATOM 287 CA VAL A 24 -2.768 9.140 -0.965 1.00 0.00 C ATOM 288 C VAL A 24 -3.863 10.024 -1.554 1.00 0.00 C ATOM 289 O VAL A 24 -3.627 11.173 -1.926 1.00 0.00 O ATOM 290 CB VAL A 24 -1.854 8.602 -2.097 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.665 8.095 -3.284 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.854 9.662 -2.534 1.00 0.00 C ATOM 0 H VAL A 24 -3.726 7.293 -0.774 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.153 9.731 -0.287 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.300 7.753 -1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.989 7.727 -4.056 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.320 7.286 -2.959 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.267 8.909 -3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.224 9.262 -3.328 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.389 10.538 -2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.231 9.947 -1.686 1.00 0.00 H new ATOM 302 N GLY A 25 -5.063 9.468 -1.642 1.00 0.00 N ATOM 303 CA GLY A 25 -6.180 10.201 -2.190 1.00 0.00 C ATOM 304 C GLY A 25 -7.462 9.963 -1.423 1.00 0.00 C ATOM 305 O GLY A 25 -7.477 10.006 -0.197 1.00 0.00 O ATOM 0 H GLY A 25 -5.281 8.518 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.949 11.266 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.324 9.912 -3.231 1.00 0.00 H new ATOM 309 N ILE A 26 -8.542 9.710 -2.151 1.00 0.00 N ATOM 310 CA ILE A 26 -9.844 9.471 -1.537 1.00 0.00 C ATOM 311 C ILE A 26 -9.958 8.049 -1.016 1.00 0.00 C ATOM 312 O ILE A 26 -10.610 7.792 -0.007 1.00 0.00 O ATOM 313 CB ILE A 26 -10.996 9.745 -2.526 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.754 9.025 -3.859 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.156 11.240 -2.740 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.894 9.165 -4.846 1.00 0.00 C ATOM 0 H ILE A 26 -8.543 9.665 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.926 10.164 -0.700 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.920 9.355 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.843 9.416 -4.312 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.583 7.966 -3.663 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.972 11.422 -3.440 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.380 11.722 -1.788 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.231 11.650 -3.146 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.649 8.630 -5.763 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.803 8.747 -4.414 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.052 10.219 -5.073 1.00 0.00 H new ATOM 328 N VAL A 27 -9.328 7.128 -1.719 1.00 0.00 N ATOM 329 CA VAL A 27 -9.365 5.729 -1.339 1.00 0.00 C ATOM 330 C VAL A 27 -8.023 5.058 -1.611 1.00 0.00 C ATOM 331 O VAL A 27 -7.584 4.197 -0.849 1.00 0.00 O ATOM 332 CB VAL A 27 -10.499 4.979 -2.082 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.361 5.115 -3.593 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.535 3.513 -1.678 1.00 0.00 C ATOM 0 H VAL A 27 -8.783 7.324 -2.559 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.567 5.682 -0.269 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.443 5.440 -1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.173 4.577 -4.082 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.406 6.169 -3.869 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.406 4.697 -3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.339 3.008 -2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.583 3.044 -1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.708 3.436 -0.605 1.00 0.00 H new ATOM 344 N ALA A 28 -7.372 5.463 -2.693 1.00 0.00 N ATOM 345 CA ALA A 28 -6.078 4.902 -3.061 1.00 0.00 C ATOM 346 C ALA A 28 -4.978 5.447 -2.165 1.00 0.00 C ATOM 347 O ALA A 28 -5.106 6.541 -1.612 1.00 0.00 O ATOM 348 CB ALA A 28 -5.762 5.205 -4.517 1.00 0.00 C ATOM 0 H ALA A 28 -7.719 6.178 -3.332 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.128 3.821 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.792 4.779 -4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.531 4.769 -5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.735 6.284 -4.667 1.00 0.00 H new ATOM 354 N GLY A 29 -3.904 4.688 -2.031 1.00 0.00 N ATOM 355 CA GLY A 29 -2.788 5.105 -1.212 1.00 0.00 C ATOM 356 C GLY A 29 -1.528 4.335 -1.539 1.00 0.00 C ATOM 357 O GLY A 29 -1.450 3.684 -2.584 1.00 0.00 O ATOM 0 H GLY A 29 -3.785 3.780 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.610 6.171 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.037 4.964 -0.160 1.00 0.00 H new ATOM 361 N VAL A 30 -0.552 4.397 -0.647 1.00 0.00 N ATOM 362 CA VAL A 30 0.710 3.696 -0.831 1.00 0.00 C ATOM 363 C VAL A 30 1.261 3.221 0.500 1.00 0.00 C ATOM 364 O VAL A 30 0.998 3.814 1.549 1.00 0.00 O ATOM 365 CB VAL A 30 1.795 4.558 -1.522 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.427 4.864 -2.966 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.046 5.845 -0.748 1.00 0.00 C ATOM 0 H VAL A 30 -0.611 4.931 0.220 1.00 0.00 H new ATOM 0 HA VAL A 30 0.481 2.851 -1.481 1.00 0.00 H new ATOM 0 HB VAL A 30 2.717 3.977 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.210 5.471 -3.420 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.323 3.931 -3.520 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.484 5.410 -2.993 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.812 6.431 -1.255 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.123 6.423 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.382 5.603 0.260 1.00 0.00 H new ATOM 377 N CYS A 31 2.025 2.149 0.448 1.00 0.00 N ATOM 378 CA CYS A 31 2.628 1.583 1.627 1.00 0.00 C ATOM 379 C CYS A 31 3.768 2.450 2.125 1.00 0.00 C ATOM 380 O CYS A 31 4.499 3.047 1.339 1.00 0.00 O ATOM 381 CB CYS A 31 3.136 0.194 1.313 1.00 0.00 C ATOM 382 SG CYS A 31 1.814 -0.996 0.971 1.00 0.00 S ATOM 0 H CYS A 31 2.242 1.649 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 31 1.875 1.531 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.801 0.245 0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.730 -0.166 2.153 1.00 0.00 H new ATOM 387 N VAL A 32 3.911 2.525 3.431 1.00 0.00 N ATOM 388 CA VAL A 32 4.956 3.328 4.039 1.00 0.00 C ATOM 389 C VAL A 32 5.661 2.535 5.131 1.00 0.00 C ATOM 390 O VAL A 32 5.027 1.731 5.820 1.00 0.00 O ATOM 391 CB VAL A 32 4.371 4.603 4.657 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.466 5.487 5.231 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.523 5.367 3.654 1.00 0.00 C ATOM 0 H VAL A 32 3.313 2.037 4.098 1.00 0.00 H new ATOM 0 HA VAL A 32 5.667 3.598 3.258 1.00 0.00 H new ATOM 0 HB VAL A 32 3.720 4.301 5.477 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.021 6.384 5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.006 4.941 6.005 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.158 5.771 4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.124 6.265 4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.137 5.648 2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.700 4.736 3.319 1.00 0.00 H new TER 403 VAL A 32