USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 7 MET CE :methyl 169:sc= 0 (180deg=-0.142) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.472 K(o=0.47,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.464 1.628 -4.696 1.00 0.00 N ATOM 11 CA CYS A 2 -7.640 1.361 -3.503 1.00 0.00 C ATOM 12 C CYS A 2 -8.284 1.891 -2.198 1.00 0.00 C ATOM 13 O CYS A 2 -8.581 3.094 -2.132 1.00 0.00 O ATOM 14 CB CYS A 2 -6.255 1.989 -3.719 1.00 0.00 C ATOM 15 SG CYS A 2 -5.087 1.786 -2.344 1.00 0.00 S ATOM 0 HA CYS A 2 -7.555 0.281 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.813 1.555 -4.616 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.383 3.054 -3.911 1.00 0.00 H new ATOM 20 N PRO A 3 -8.483 1.052 -1.155 1.00 0.00 N ATOM 21 CA PRO A 3 -8.900 1.497 0.175 1.00 0.00 C ATOM 22 C PRO A 3 -7.948 2.550 0.755 1.00 0.00 C ATOM 23 O PRO A 3 -6.733 2.459 0.586 1.00 0.00 O ATOM 24 CB PRO A 3 -8.940 0.239 1.051 1.00 0.00 C ATOM 25 CG PRO A 3 -9.202 -0.875 0.044 1.00 0.00 C ATOM 26 CD PRO A 3 -8.421 -0.405 -1.182 1.00 0.00 C ATOM 0 HA PRO A 3 -9.875 1.982 0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.001 0.088 1.583 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.727 0.296 1.803 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.847 -1.840 0.405 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.265 -0.986 -0.170 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.389 -0.754 -1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.859 -0.799 -2.099 1.00 0.00 H new ATOM 34 N ARG A 4 -8.501 3.535 1.473 1.00 0.00 N ATOM 35 CA ARG A 4 -7.757 4.694 2.003 1.00 0.00 C ATOM 36 C ARG A 4 -6.989 4.406 3.313 1.00 0.00 C ATOM 37 O ARG A 4 -6.587 5.327 4.028 1.00 0.00 O ATOM 38 CB ARG A 4 -8.715 5.893 2.149 1.00 0.00 C ATOM 39 CG ARG A 4 -9.438 6.308 0.854 1.00 0.00 C ATOM 40 CD ARG A 4 -8.480 6.628 -0.304 1.00 0.00 C ATOM 41 NE ARG A 4 -9.167 7.386 -1.367 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.790 6.911 -2.440 1.00 0.00 C ATOM 43 NH1 ARG A 4 -9.827 5.628 -2.739 1.00 0.00 N ATOM 44 NH2 ARG A 4 -10.403 7.748 -3.250 1.00 0.00 N ATOM 0 H ARG A 4 -9.493 3.553 1.708 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.978 4.935 1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.463 5.651 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.150 6.747 2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.110 5.506 0.549 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.057 7.182 1.056 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.633 7.204 0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.079 5.702 -0.715 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.163 8.401 -1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.364 4.950 -2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.319 5.313 -3.575 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.396 8.748 -3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.885 7.396 -4.077 1.00 0.00 H new ATOM 58 N ILE A 5 -6.792 3.128 3.646 1.00 0.00 N ATOM 59 CA ILE A 5 -6.020 2.652 4.810 1.00 0.00 C ATOM 60 C ILE A 5 -4.504 2.825 4.586 1.00 0.00 C ATOM 61 O ILE A 5 -4.006 2.628 3.472 1.00 0.00 O ATOM 62 CB ILE A 5 -6.425 1.189 5.133 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.911 0.769 6.527 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.967 0.194 4.046 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.450 -0.583 7.011 1.00 0.00 C ATOM 0 H ILE A 5 -7.179 2.362 3.094 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.259 3.262 5.681 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.514 1.157 5.145 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.822 0.727 6.504 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.185 1.537 7.250 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.276 -0.814 4.322 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.420 0.464 3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.881 0.229 3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.042 -0.805 7.997 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.538 -0.541 7.069 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.154 -1.364 6.311 1.00 0.00 H new ATOM 77 N LEU A 6 -3.755 3.179 5.639 1.00 0.00 N ATOM 78 CA LEU A 6 -2.288 3.221 5.608 1.00 0.00 C ATOM 79 C LEU A 6 -1.719 1.804 5.795 1.00 0.00 C ATOM 80 O LEU A 6 -2.128 1.082 6.707 1.00 0.00 O ATOM 81 CB LEU A 6 -1.780 4.203 6.683 1.00 0.00 C ATOM 82 CG LEU A 6 -0.259 4.470 6.646 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.177 5.162 5.344 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.137 5.347 7.842 1.00 0.00 C ATOM 0 H LEU A 6 -4.152 3.445 6.540 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.942 3.582 4.639 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.305 5.151 6.566 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.043 3.812 7.666 1.00 0.00 H new ATOM 0 HG LEU A 6 0.245 3.505 6.696 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.254 5.329 5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.076 4.529 4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.337 6.119 5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.210 5.535 7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.399 6.295 7.791 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.119 4.835 8.769 1.00 0.00 H new ATOM 96 N MET A 7 -0.763 1.414 4.946 1.00 0.00 N ATOM 97 CA MET A 7 -0.171 0.069 4.925 1.00 0.00 C ATOM 98 C MET A 7 1.258 0.136 4.378 1.00 0.00 C ATOM 99 O MET A 7 1.466 0.679 3.293 1.00 0.00 O ATOM 100 CB MET A 7 -1.066 -0.848 4.066 1.00 0.00 C ATOM 101 CG MET A 7 -0.608 -2.314 4.049 1.00 0.00 C ATOM 102 SD MET A 7 -0.665 -3.176 5.644 1.00 0.00 S ATOM 103 CE MET A 7 -2.461 -3.260 5.884 1.00 0.00 C ATOM 0 H MET A 7 -0.370 2.036 4.239 1.00 0.00 H new ATOM 0 HA MET A 7 -0.115 -0.340 5.934 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.088 -0.800 4.442 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.084 -0.470 3.044 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.229 -2.861 3.339 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.414 -2.351 3.673 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.686 -3.928 6.716 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.846 -2.264 6.104 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.932 -3.639 4.977 1.00 0.00 H new ATOM 113 N ARG A 8 2.238 -0.392 5.119 1.00 0.00 N ATOM 114 CA ARG A 8 3.654 -0.426 4.709 1.00 0.00 C ATOM 115 C ARG A 8 3.907 -1.653 3.823 1.00 0.00 C ATOM 116 O ARG A 8 3.444 -2.755 4.127 1.00 0.00 O ATOM 117 CB ARG A 8 4.557 -0.394 5.960 1.00 0.00 C ATOM 118 CG ARG A 8 5.905 0.329 5.779 1.00 0.00 C ATOM 119 CD ARG A 8 6.981 -0.433 4.992 1.00 0.00 C ATOM 120 NE ARG A 8 8.266 0.287 5.056 1.00 0.00 N ATOM 121 CZ ARG A 8 9.167 0.446 4.090 1.00 0.00 C ATOM 122 NH1 ARG A 8 9.018 -0.046 2.877 1.00 0.00 N ATOM 123 NH2 ARG A 8 10.267 1.122 4.344 1.00 0.00 N ATOM 0 H ARG A 8 2.072 -0.814 6.033 1.00 0.00 H new ATOM 0 HA ARG A 8 3.899 0.454 4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.010 0.088 6.770 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.752 -1.420 6.273 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.720 1.278 5.276 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.304 0.563 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.098 -1.437 5.400 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.671 -0.546 3.953 1.00 0.00 H new ATOM 0 HE ARG A 8 8.493 0.717 5.953 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.180 -0.578 2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.740 0.105 2.173 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.420 1.516 5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.966 1.252 3.613 1.00 0.00 H new ATOM 137 N CYS A 9 4.640 -1.467 2.727 1.00 0.00 N ATOM 138 CA CYS A 9 4.868 -2.471 1.678 1.00 0.00 C ATOM 139 C CYS A 9 6.326 -2.523 1.199 1.00 0.00 C ATOM 140 O CYS A 9 7.114 -1.606 1.435 1.00 0.00 O ATOM 141 CB CYS A 9 3.931 -2.133 0.509 1.00 0.00 C ATOM 142 SG CYS A 9 4.162 -0.476 -0.195 1.00 0.00 S ATOM 0 H CYS A 9 5.110 -0.583 2.534 1.00 0.00 H new ATOM 0 HA CYS A 9 4.658 -3.460 2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.076 -2.871 -0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.900 -2.228 0.849 1.00 0.00 H new ATOM 147 N LYS A 10 6.671 -3.608 0.502 1.00 0.00 N ATOM 148 CA LYS A 10 7.923 -3.792 -0.247 1.00 0.00 C ATOM 149 C LYS A 10 7.643 -4.037 -1.749 1.00 0.00 C ATOM 150 O LYS A 10 8.463 -3.685 -2.600 1.00 0.00 O ATOM 151 CB LYS A 10 8.696 -4.945 0.422 1.00 0.00 C ATOM 152 CG LYS A 10 10.068 -5.211 -0.218 1.00 0.00 C ATOM 153 CD LYS A 10 10.837 -6.286 0.561 1.00 0.00 C ATOM 154 CE LYS A 10 12.199 -6.539 -0.100 1.00 0.00 C ATOM 155 NZ LYS A 10 12.983 -7.569 0.629 1.00 0.00 N ATOM 0 H LYS A 10 6.059 -4.422 0.440 1.00 0.00 H new ATOM 0 HA LYS A 10 8.535 -2.891 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.834 -4.715 1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.096 -5.854 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.936 -5.530 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.648 -4.288 -0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.978 -5.967 1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.260 -7.210 0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.049 -6.859 -1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.765 -5.608 -0.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.896 -7.712 0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.148 -7.253 1.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.454 -8.464 0.640 1.00 0.00 H new ATOM 169 N GLN A 11 6.462 -4.568 -2.082 1.00 0.00 N ATOM 170 CA GLN A 11 5.913 -4.686 -3.436 1.00 0.00 C ATOM 171 C GLN A 11 4.380 -4.521 -3.411 1.00 0.00 C ATOM 172 O GLN A 11 3.758 -4.540 -2.351 1.00 0.00 O ATOM 173 CB GLN A 11 6.337 -6.021 -4.082 1.00 0.00 C ATOM 174 CG GLN A 11 5.885 -7.297 -3.341 1.00 0.00 C ATOM 175 CD GLN A 11 6.995 -7.926 -2.494 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.910 -8.565 -3.000 1.00 0.00 O ATOM 177 NE2 GLN A 11 6.972 -7.786 -1.185 1.00 0.00 N ATOM 0 H GLN A 11 5.830 -4.947 -1.377 1.00 0.00 H new ATOM 0 HA GLN A 11 6.321 -3.884 -4.052 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.942 -6.054 -5.097 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.424 -6.035 -4.162 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.038 -7.056 -2.698 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.534 -8.028 -4.070 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.220 -7.258 -0.742 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.706 -8.205 -0.614 1.00 0.00 H new ATOM 186 N ASP A 12 3.757 -4.380 -4.584 1.00 0.00 N ATOM 187 CA ASP A 12 2.301 -4.179 -4.737 1.00 0.00 C ATOM 188 C ASP A 12 1.476 -5.354 -4.174 1.00 0.00 C ATOM 189 O ASP A 12 0.332 -5.175 -3.760 1.00 0.00 O ATOM 190 CB ASP A 12 1.974 -4.006 -6.230 1.00 0.00 C ATOM 191 CG ASP A 12 2.899 -3.014 -6.954 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.775 -1.790 -6.727 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.760 -3.472 -7.744 1.00 0.00 O ATOM 0 H ASP A 12 4.254 -4.402 -5.475 1.00 0.00 H new ATOM 0 HA ASP A 12 2.032 -3.289 -4.168 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.040 -4.976 -6.722 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.943 -3.667 -6.330 1.00 0.00 H new ATOM 198 N SER A 13 2.067 -6.550 -4.127 1.00 0.00 N ATOM 199 CA SER A 13 1.478 -7.765 -3.544 1.00 0.00 C ATOM 200 C SER A 13 1.264 -7.679 -2.018 1.00 0.00 C ATOM 201 O SER A 13 0.507 -8.480 -1.461 1.00 0.00 O ATOM 202 CB SER A 13 2.371 -8.979 -3.854 1.00 0.00 C ATOM 203 OG SER A 13 2.674 -9.084 -5.241 1.00 0.00 O ATOM 0 H SER A 13 3.001 -6.708 -4.506 1.00 0.00 H new ATOM 0 HA SER A 13 0.494 -7.873 -4.001 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.298 -8.900 -3.286 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.871 -9.889 -3.523 1.00 0.00 H new ATOM 0 HG SER A 13 3.244 -9.867 -5.393 1.00 0.00 H new ATOM 209 N ASP A 14 1.900 -6.721 -1.327 1.00 0.00 N ATOM 210 CA ASP A 14 1.661 -6.440 0.098 1.00 0.00 C ATOM 211 C ASP A 14 0.434 -5.531 0.320 1.00 0.00 C ATOM 212 O ASP A 14 -0.088 -5.456 1.436 1.00 0.00 O ATOM 213 CB ASP A 14 2.893 -5.759 0.714 1.00 0.00 C ATOM 214 CG ASP A 14 4.189 -6.564 0.568 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.240 -7.736 1.013 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.177 -5.998 0.043 1.00 0.00 O ATOM 0 H ASP A 14 2.603 -6.112 -1.746 1.00 0.00 H new ATOM 0 HA ASP A 14 1.469 -7.398 0.580 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.028 -4.784 0.246 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.705 -5.581 1.773 1.00 0.00 H new ATOM 221 N CYS A 15 -0.018 -4.830 -0.725 1.00 0.00 N ATOM 222 CA CYS A 15 -1.088 -3.834 -0.664 1.00 0.00 C ATOM 223 C CYS A 15 -2.495 -4.426 -0.865 1.00 0.00 C ATOM 224 O CYS A 15 -2.668 -5.568 -1.310 1.00 0.00 O ATOM 225 CB CYS A 15 -0.781 -2.717 -1.677 1.00 0.00 C ATOM 226 SG CYS A 15 0.751 -1.812 -1.348 1.00 0.00 S ATOM 0 H CYS A 15 0.363 -4.945 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.109 -3.422 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.724 -3.153 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.612 -2.011 -1.684 1.00 0.00 H new ATOM 231 N LEU A 16 -3.515 -3.626 -0.524 1.00 0.00 N ATOM 232 CA LEU A 16 -4.933 -3.968 -0.671 1.00 0.00 C ATOM 233 C LEU A 16 -5.360 -3.944 -2.158 1.00 0.00 C ATOM 234 O LEU A 16 -4.586 -3.567 -3.042 1.00 0.00 O ATOM 235 CB LEU A 16 -5.788 -3.025 0.215 1.00 0.00 C ATOM 236 CG LEU A 16 -5.616 -3.092 1.753 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.776 -4.521 2.292 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.302 -2.483 2.271 1.00 0.00 C ATOM 0 H LEU A 16 -3.370 -2.698 -0.127 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.100 -4.989 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.581 -2.001 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.836 -3.221 -0.009 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.424 -2.471 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.647 -4.518 3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.770 -4.893 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.024 -5.167 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.263 -2.572 3.357 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.457 -3.014 1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.253 -1.431 1.991 1.00 0.00 H new ATOM 250 N ALA A 17 -6.596 -4.354 -2.450 1.00 0.00 N ATOM 251 CA ALA A 17 -7.113 -4.458 -3.819 1.00 0.00 C ATOM 252 C ALA A 17 -7.087 -3.120 -4.579 1.00 0.00 C ATOM 253 O ALA A 17 -7.506 -2.086 -4.055 1.00 0.00 O ATOM 254 CB ALA A 17 -8.538 -5.000 -3.764 1.00 0.00 C ATOM 0 H ALA A 17 -7.273 -4.626 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.459 -5.135 -4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.935 -5.083 -4.776 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.535 -5.983 -3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.163 -4.322 -3.183 1.00 0.00 H new ATOM 260 N GLY A 18 -6.596 -3.144 -5.823 1.00 0.00 N ATOM 261 CA GLY A 18 -6.472 -1.966 -6.698 1.00 0.00 C ATOM 262 C GLY A 18 -5.321 -1.020 -6.329 1.00 0.00 C ATOM 263 O GLY A 18 -5.034 -0.093 -7.087 1.00 0.00 O ATOM 0 H GLY A 18 -6.265 -4.003 -6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.333 -2.304 -7.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.408 -1.408 -6.670 1.00 0.00 H new ATOM 267 N CYS A 19 -4.662 -1.234 -5.186 1.00 0.00 N ATOM 268 CA CYS A 19 -3.536 -0.406 -4.723 1.00 0.00 C ATOM 269 C CYS A 19 -2.195 -0.735 -5.405 1.00 0.00 C ATOM 270 O CYS A 19 -2.002 -1.831 -5.940 1.00 0.00 O ATOM 271 CB CYS A 19 -3.357 -0.581 -3.211 1.00 0.00 C ATOM 272 SG CYS A 19 -4.802 -0.222 -2.177 1.00 0.00 S ATOM 0 H CYS A 19 -4.895 -1.994 -4.547 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.793 0.620 -4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.049 -1.609 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.538 0.062 -2.888 1.00 0.00 H new ATOM 277 N VAL A 20 -1.249 0.201 -5.316 1.00 0.00 N ATOM 278 CA VAL A 20 0.173 0.042 -5.670 1.00 0.00 C ATOM 279 C VAL A 20 1.057 0.367 -4.464 1.00 0.00 C ATOM 280 O VAL A 20 0.673 1.158 -3.603 1.00 0.00 O ATOM 281 CB VAL A 20 0.611 0.923 -6.863 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.063 0.443 -8.160 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.344 2.427 -6.678 1.00 0.00 C ATOM 0 H VAL A 20 -1.459 1.140 -4.978 1.00 0.00 H new ATOM 0 HA VAL A 20 0.294 -0.999 -5.970 1.00 0.00 H new ATOM 0 HB VAL A 20 1.693 0.807 -6.922 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.255 1.073 -8.990 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.223 -0.590 -8.358 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.146 0.505 -8.052 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.682 2.968 -7.562 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.724 2.592 -6.538 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.885 2.788 -5.803 1.00 0.00 H new ATOM 293 N CYS A 21 2.257 -0.212 -4.415 1.00 0.00 N ATOM 294 CA CYS A 21 3.294 0.154 -3.450 1.00 0.00 C ATOM 295 C CYS A 21 4.123 1.333 -3.990 1.00 0.00 C ATOM 296 O CYS A 21 4.971 1.165 -4.873 1.00 0.00 O ATOM 297 CB CYS A 21 4.162 -1.071 -3.136 1.00 0.00 C ATOM 298 SG CYS A 21 5.361 -0.786 -1.809 1.00 0.00 S ATOM 0 H CYS A 21 2.539 -0.957 -5.052 1.00 0.00 H new ATOM 0 HA CYS A 21 2.836 0.482 -2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.515 -1.903 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.695 -1.370 -4.039 1.00 0.00 H new ATOM 303 N GLY A 22 3.849 2.539 -3.481 1.00 0.00 N ATOM 304 CA GLY A 22 4.494 3.789 -3.913 1.00 0.00 C ATOM 305 C GLY A 22 5.958 3.940 -3.452 1.00 0.00 C ATOM 306 O GLY A 22 6.408 3.180 -2.586 1.00 0.00 O ATOM 0 H GLY A 22 3.159 2.679 -2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.460 3.844 -5.001 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.917 4.632 -3.533 1.00 0.00 H new ATOM 310 N PRO A 23 6.708 4.925 -4.001 1.00 0.00 N ATOM 311 CA PRO A 23 8.127 5.157 -3.699 1.00 0.00 C ATOM 312 C PRO A 23 8.441 5.419 -2.218 1.00 0.00 C ATOM 313 O PRO A 23 9.545 5.120 -1.764 1.00 0.00 O ATOM 314 CB PRO A 23 8.537 6.371 -4.542 1.00 0.00 C ATOM 315 CG PRO A 23 7.559 6.347 -5.711 1.00 0.00 C ATOM 316 CD PRO A 23 6.278 5.833 -5.059 1.00 0.00 C ATOM 0 HA PRO A 23 8.684 4.250 -3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.459 7.298 -3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.570 6.292 -4.882 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.424 7.337 -6.147 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.899 5.690 -6.511 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.689 6.655 -4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.649 5.318 -5.785 1.00 0.00 H new ATOM 324 N ASN A 24 7.477 5.952 -1.457 1.00 0.00 N ATOM 325 CA ASN A 24 7.589 6.184 -0.009 1.00 0.00 C ATOM 326 C ASN A 24 7.611 4.900 0.851 1.00 0.00 C ATOM 327 O ASN A 24 7.861 4.977 2.058 1.00 0.00 O ATOM 328 CB ASN A 24 6.453 7.128 0.439 1.00 0.00 C ATOM 329 CG ASN A 24 5.035 6.584 0.260 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.802 5.510 -0.282 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.036 7.319 0.714 1.00 0.00 N ATOM 0 H ASN A 24 6.576 6.241 -1.838 1.00 0.00 H new ATOM 0 HA ASN A 24 8.563 6.644 0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.600 7.371 1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.538 8.061 -0.118 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.075 6.992 0.613 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.225 8.214 1.166 1.00 0.00 H new ATOM 338 N GLY A 25 7.336 3.727 0.263 1.00 0.00 N ATOM 339 CA GLY A 25 7.257 2.436 0.963 1.00 0.00 C ATOM 340 C GLY A 25 5.883 2.140 1.571 1.00 0.00 C ATOM 341 O GLY A 25 5.763 1.180 2.332 1.00 0.00 O ATOM 0 H GLY A 25 7.158 3.647 -0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.513 1.639 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.005 2.418 1.755 1.00 0.00 H new ATOM 345 N PHE A 26 4.857 2.937 1.252 1.00 0.00 N ATOM 346 CA PHE A 26 3.468 2.715 1.666 1.00 0.00 C ATOM 347 C PHE A 26 2.523 2.553 0.463 1.00 0.00 C ATOM 348 O PHE A 26 2.790 3.011 -0.651 1.00 0.00 O ATOM 349 CB PHE A 26 3.000 3.854 2.586 1.00 0.00 C ATOM 350 CG PHE A 26 3.690 3.894 3.938 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.914 4.571 4.095 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.102 3.258 5.049 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.549 4.604 5.350 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.729 3.300 6.306 1.00 0.00 C ATOM 355 CZ PHE A 26 4.956 3.969 6.456 1.00 0.00 C ATOM 0 H PHE A 26 4.973 3.776 0.684 1.00 0.00 H new ATOM 0 HA PHE A 26 3.434 1.777 2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.165 4.805 2.079 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.926 3.759 2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.367 5.067 3.249 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.164 2.735 4.934 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.492 5.117 5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.268 2.819 7.156 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.443 3.995 7.420 1.00 0.00 H new ATOM 365 N CYS A 27 1.394 1.888 0.701 1.00 0.00 N ATOM 366 CA CYS A 27 0.358 1.621 -0.299 1.00 0.00 C ATOM 367 C CYS A 27 -0.498 2.858 -0.633 1.00 0.00 C ATOM 368 O CYS A 27 -0.767 3.701 0.231 1.00 0.00 O ATOM 369 CB CYS A 27 -0.523 0.475 0.202 1.00 0.00 C ATOM 370 SG CYS A 27 0.391 -1.058 0.511 1.00 0.00 S ATOM 0 H CYS A 27 1.167 1.509 1.620 1.00 0.00 H new ATOM 0 HA CYS A 27 0.855 1.344 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.019 0.784 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.305 0.281 -0.532 1.00 0.00 H new ATOM 375 N GLY A 28 -0.964 2.932 -1.884 1.00 0.00 N ATOM 376 CA GLY A 28 -1.889 3.952 -2.404 1.00 0.00 C ATOM 377 C GLY A 28 -2.270 3.725 -3.868 1.00 0.00 C ATOM 378 O GLY A 28 -2.643 4.716 -4.532 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.187 2.567 -4.334 1.00 0.00 O ATOM 0 H GLY A 28 -0.696 2.253 -2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.794 3.958 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.430 4.936 -2.302 1.00 0.00 H new