USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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+ -127:sc= 0.0886 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -0.58 F(o=-2.2!,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.949 -0.358 5.027 1.00 0.00 N ATOM 2 CA GLY A 1 11.013 0.651 5.597 1.00 0.00 C ATOM 3 C GLY A 1 9.632 0.515 4.944 1.00 0.00 C ATOM 4 O GLY A 1 9.485 -0.136 3.928 1.00 0.00 O ATOM 0 H1 GLY A 1 12.385 -0.902 5.799 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.425 -1.003 4.402 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.691 0.126 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.930 0.513 6.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.404 1.655 5.433 1.00 0.00 H new ATOM 10 N CYS A 2 8.665 1.143 5.563 1.00 0.00 N ATOM 11 CA CYS A 2 7.258 1.107 5.055 1.00 0.00 C ATOM 12 C CYS A 2 6.718 2.548 4.896 1.00 0.00 C ATOM 13 O CYS A 2 6.389 3.173 5.887 1.00 0.00 O ATOM 14 CB CYS A 2 6.398 0.329 6.054 1.00 0.00 C ATOM 15 SG CYS A 2 4.610 0.372 5.787 1.00 0.00 S ATOM 0 H CYS A 2 8.793 1.689 6.415 1.00 0.00 H new ATOM 0 HA CYS A 2 7.226 0.618 4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.719 -0.712 6.042 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.603 0.714 7.053 1.00 0.00 H new ATOM 20 N PRO A 3 6.635 3.050 3.678 1.00 0.00 N ATOM 21 CA PRO A 3 5.988 4.364 3.412 1.00 0.00 C ATOM 22 C PRO A 3 4.471 4.323 3.684 1.00 0.00 C ATOM 23 O PRO A 3 3.964 3.382 4.265 1.00 0.00 O ATOM 24 CB PRO A 3 6.312 4.693 1.944 1.00 0.00 C ATOM 25 CG PRO A 3 6.985 3.437 1.329 1.00 0.00 C ATOM 26 CD PRO A 3 7.170 2.394 2.452 1.00 0.00 C ATOM 0 HA PRO A 3 6.365 5.139 4.079 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.404 4.949 1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.976 5.555 1.881 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.369 3.029 0.528 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.948 3.698 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.630 1.474 2.229 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.220 2.126 2.573 1.00 0.00 H new ATOM 34 N ARG A 4 3.797 5.359 3.249 1.00 0.00 N ATOM 35 CA ARG A 4 2.330 5.472 3.434 1.00 0.00 C ATOM 36 C ARG A 4 1.731 6.468 2.433 1.00 0.00 C ATOM 37 O ARG A 4 2.280 7.527 2.197 1.00 0.00 O ATOM 38 CB ARG A 4 2.036 5.928 4.890 1.00 0.00 C ATOM 39 CG ARG A 4 2.852 7.197 5.253 1.00 0.00 C ATOM 40 CD ARG A 4 2.757 7.441 6.765 1.00 0.00 C ATOM 41 NE ARG A 4 3.439 8.735 7.074 1.00 0.00 N ATOM 42 CZ ARG A 4 3.756 9.043 8.304 1.00 0.00 C ATOM 43 NH1 ARG A 4 2.956 8.710 9.281 1.00 0.00 N ATOM 44 NH2 ARG A 4 4.873 9.680 8.518 1.00 0.00 N ATOM 0 H ARG A 4 4.221 6.148 2.761 1.00 0.00 H new ATOM 0 HA ARG A 4 1.871 4.500 3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.971 6.132 5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.281 5.123 5.583 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.894 7.071 4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.468 8.059 4.708 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.714 7.477 7.079 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.227 6.624 7.312 1.00 0.00 H new ATOM 0 HE ARG A 4 3.659 9.383 6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.088 8.212 9.082 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.199 8.948 10.243 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.477 9.927 7.734 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.142 9.932 9.469 1.00 0.00 H new ATOM 58 N LEU A 5 0.609 6.075 1.882 1.00 0.00 N ATOM 59 CA LEU A 5 -0.135 6.896 0.880 1.00 0.00 C ATOM 60 C LEU A 5 -1.376 6.110 0.430 1.00 0.00 C ATOM 61 O LEU A 5 -1.521 4.949 0.765 1.00 0.00 O ATOM 62 CB LEU A 5 0.772 7.188 -0.357 1.00 0.00 C ATOM 63 CG LEU A 5 1.094 8.705 -0.447 1.00 0.00 C ATOM 64 CD1 LEU A 5 2.379 8.901 -1.277 1.00 0.00 C ATOM 65 CD2 LEU A 5 -0.072 9.449 -1.135 1.00 0.00 C ATOM 0 H LEU A 5 0.163 5.183 2.096 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.429 7.844 1.330 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.697 6.617 -0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.271 6.861 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 5 1.234 9.104 0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.610 9.964 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.206 8.379 -0.796 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.230 8.498 -2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.160 10.512 -1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.215 9.051 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.985 9.309 -0.556 1.00 0.00 H new ATOM 77 N LEU A 6 -2.232 6.771 -0.313 1.00 0.00 N ATOM 78 CA LEU A 6 -3.477 6.134 -0.823 1.00 0.00 C ATOM 79 C LEU A 6 -3.134 5.037 -1.851 1.00 0.00 C ATOM 80 O LEU A 6 -3.155 5.250 -3.049 1.00 0.00 O ATOM 81 CB LEU A 6 -4.377 7.233 -1.462 1.00 0.00 C ATOM 82 CG LEU A 6 -3.575 8.149 -2.447 1.00 0.00 C ATOM 83 CD1 LEU A 6 -4.287 8.188 -3.817 1.00 0.00 C ATOM 84 CD2 LEU A 6 -3.505 9.583 -1.880 1.00 0.00 C ATOM 0 H LEU A 6 -2.113 7.745 -0.590 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.015 5.662 -0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.202 6.761 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.816 7.845 -0.674 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.568 7.748 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.727 8.826 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.344 7.179 -4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.294 8.586 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.946 10.219 -2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.514 9.977 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.005 9.567 -0.912 1.00 0.00 H new ATOM 96 N MET A 7 -2.824 3.883 -1.320 1.00 0.00 N ATOM 97 CA MET A 7 -2.460 2.696 -2.150 1.00 0.00 C ATOM 98 C MET A 7 -3.394 1.555 -1.745 1.00 0.00 C ATOM 99 O MET A 7 -3.215 0.962 -0.699 1.00 0.00 O ATOM 100 CB MET A 7 -0.986 2.325 -1.869 1.00 0.00 C ATOM 101 CG MET A 7 -0.065 3.498 -2.250 1.00 0.00 C ATOM 102 SD MET A 7 0.040 3.935 -4.005 1.00 0.00 S ATOM 103 CE MET A 7 1.697 3.285 -4.336 1.00 0.00 C ATOM 0 H MET A 7 -2.808 3.710 -0.315 1.00 0.00 H new ATOM 0 HA MET A 7 -2.565 2.899 -3.216 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.859 2.080 -0.815 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.711 1.437 -2.438 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.397 4.380 -1.702 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.941 3.265 -1.900 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.954 3.458 -5.381 1.00 0.00 H new ATOM 0 HE2 MET A 7 2.420 3.790 -3.696 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.716 2.215 -4.131 1.00 0.00 H new ATOM 113 N ARG A 8 -4.360 1.297 -2.589 1.00 0.00 N ATOM 114 CA ARG A 8 -5.356 0.210 -2.331 1.00 0.00 C ATOM 115 C ARG A 8 -4.684 -1.167 -2.224 1.00 0.00 C ATOM 116 O ARG A 8 -3.794 -1.479 -2.993 1.00 0.00 O ATOM 117 CB ARG A 8 -6.403 0.205 -3.479 1.00 0.00 C ATOM 118 CG ARG A 8 -5.717 0.160 -4.873 1.00 0.00 C ATOM 119 CD ARG A 8 -6.785 0.166 -5.987 1.00 0.00 C ATOM 120 NE ARG A 8 -7.254 -1.237 -6.204 1.00 0.00 N ATOM 121 CZ ARG A 8 -6.877 -1.896 -7.267 1.00 0.00 C ATOM 122 NH1 ARG A 8 -5.637 -2.286 -7.362 1.00 0.00 N ATOM 123 NH2 ARG A 8 -7.755 -2.143 -8.200 1.00 0.00 N ATOM 0 H ARG A 8 -4.504 1.803 -3.463 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.843 0.407 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.062 -0.656 -3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.027 1.096 -3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.054 1.017 -4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.099 -0.734 -4.955 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.622 0.806 -5.706 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.368 0.573 -6.909 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.869 -1.680 -5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.977 -2.076 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.326 -2.802 -8.185 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.717 -1.823 -8.092 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.479 -2.656 -9.037 1.00 0.00 H new ATOM 137 N CYS A 9 -5.136 -1.937 -1.267 1.00 0.00 N ATOM 138 CA CYS A 9 -4.579 -3.303 -1.042 1.00 0.00 C ATOM 139 C CYS A 9 -5.676 -4.366 -1.028 1.00 0.00 C ATOM 140 O CYS A 9 -6.848 -4.071 -0.893 1.00 0.00 O ATOM 141 CB CYS A 9 -3.827 -3.308 0.297 1.00 0.00 C ATOM 142 SG CYS A 9 -4.807 -2.999 1.789 1.00 0.00 S ATOM 0 H CYS A 9 -5.880 -1.671 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.903 -3.546 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.337 -4.275 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.040 -2.556 0.247 1.00 0.00 H new ATOM 147 N LYS A 10 -5.219 -5.582 -1.171 1.00 0.00 N ATOM 148 CA LYS A 10 -6.082 -6.785 -1.191 1.00 0.00 C ATOM 149 C LYS A 10 -5.391 -7.892 -0.375 1.00 0.00 C ATOM 150 O LYS A 10 -6.026 -8.824 0.078 1.00 0.00 O ATOM 151 CB LYS A 10 -6.285 -7.227 -2.660 1.00 0.00 C ATOM 152 CG LYS A 10 -7.605 -8.029 -2.797 1.00 0.00 C ATOM 153 CD LYS A 10 -7.522 -9.009 -3.994 1.00 0.00 C ATOM 154 CE LYS A 10 -7.718 -8.254 -5.324 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.008 -9.224 -6.419 1.00 0.00 N ATOM 0 H LYS A 10 -4.227 -5.792 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.058 -6.577 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.312 -6.353 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.443 -7.839 -2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.798 -8.583 -1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.441 -7.344 -2.938 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.555 -9.512 -3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.284 -9.782 -3.892 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.538 -7.542 -5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.822 -7.680 -5.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.139 -8.709 -7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.213 -9.887 -6.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.875 -9.753 -6.194 1.00 0.00 H new ATOM 169 N GLN A 11 -4.098 -7.737 -0.224 1.00 0.00 N ATOM 170 CA GLN A 11 -3.254 -8.707 0.540 1.00 0.00 C ATOM 171 C GLN A 11 -2.144 -7.925 1.254 1.00 0.00 C ATOM 172 O GLN A 11 -1.869 -6.789 0.921 1.00 0.00 O ATOM 173 CB GLN A 11 -2.627 -9.719 -0.435 1.00 0.00 C ATOM 174 CG GLN A 11 -3.700 -10.701 -0.942 1.00 0.00 C ATOM 175 CD GLN A 11 -3.000 -11.898 -1.596 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.826 -11.959 -2.796 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.583 -12.871 -0.835 1.00 0.00 N ATOM 0 H GLN A 11 -3.577 -6.951 -0.613 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.862 -9.244 1.268 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.177 -9.193 -1.277 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.827 -10.267 0.063 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.327 -11.035 -0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.355 -10.208 -1.660 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.726 -12.826 0.174 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.114 -13.677 -1.249 1.00 0.00 H new ATOM 186 N ASP A 12 -1.533 -8.558 2.223 1.00 0.00 N ATOM 187 CA ASP A 12 -0.435 -7.921 2.998 1.00 0.00 C ATOM 188 C ASP A 12 0.693 -7.480 2.046 1.00 0.00 C ATOM 189 O ASP A 12 1.056 -6.321 1.984 1.00 0.00 O ATOM 190 CB ASP A 12 0.070 -8.954 4.017 1.00 0.00 C ATOM 191 CG ASP A 12 0.874 -8.255 5.124 1.00 0.00 C ATOM 192 OD1 ASP A 12 1.991 -7.856 4.830 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.317 -8.158 6.205 1.00 0.00 O ATOM 0 H ASP A 12 -1.757 -9.510 2.513 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.788 -7.031 3.518 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.774 -9.489 4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.693 -9.695 3.517 1.00 0.00 H new ATOM 198 N SER A 13 1.194 -8.456 1.329 1.00 0.00 N ATOM 199 CA SER A 13 2.297 -8.262 0.340 1.00 0.00 C ATOM 200 C SER A 13 2.018 -7.180 -0.724 1.00 0.00 C ATOM 201 O SER A 13 2.921 -6.773 -1.429 1.00 0.00 O ATOM 202 CB SER A 13 2.556 -9.611 -0.349 1.00 0.00 C ATOM 203 OG SER A 13 1.301 -9.968 -0.912 1.00 0.00 O ATOM 0 H SER A 13 0.867 -9.420 1.394 1.00 0.00 H new ATOM 0 HA SER A 13 3.167 -7.907 0.892 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.325 -9.524 -1.116 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.900 -10.361 0.363 1.00 0.00 H new ATOM 0 HG SER A 13 1.383 -10.827 -1.377 1.00 0.00 H new ATOM 209 N ASP A 14 0.778 -6.760 -0.804 1.00 0.00 N ATOM 210 CA ASP A 14 0.344 -5.711 -1.784 1.00 0.00 C ATOM 211 C ASP A 14 1.287 -4.504 -1.792 1.00 0.00 C ATOM 212 O ASP A 14 1.683 -4.007 -2.828 1.00 0.00 O ATOM 213 CB ASP A 14 -1.063 -5.235 -1.404 1.00 0.00 C ATOM 214 CG ASP A 14 -1.528 -4.111 -2.349 1.00 0.00 C ATOM 215 OD1 ASP A 14 -2.018 -4.459 -3.413 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.366 -2.968 -1.953 1.00 0.00 O ATOM 0 H ASP A 14 0.025 -7.112 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 14 0.358 -6.154 -2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.761 -6.071 -1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.066 -4.877 -0.375 1.00 0.00 H new ATOM 221 N CYS A 15 1.598 -4.092 -0.593 1.00 0.00 N ATOM 222 CA CYS A 15 2.492 -2.931 -0.355 1.00 0.00 C ATOM 223 C CYS A 15 3.964 -3.363 -0.269 1.00 0.00 C ATOM 224 O CYS A 15 4.303 -4.491 -0.570 1.00 0.00 O ATOM 225 CB CYS A 15 1.998 -2.303 0.933 1.00 0.00 C ATOM 226 SG CYS A 15 0.239 -2.522 1.303 1.00 0.00 S ATOM 0 H CYS A 15 1.254 -4.532 0.260 1.00 0.00 H new ATOM 0 HA CYS A 15 2.459 -2.216 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.576 -2.716 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.211 -1.235 0.897 1.00 0.00 H new ATOM 231 N LEU A 16 4.794 -2.438 0.147 1.00 0.00 N ATOM 232 CA LEU A 16 6.257 -2.717 0.281 1.00 0.00 C ATOM 233 C LEU A 16 6.532 -3.561 1.533 1.00 0.00 C ATOM 234 O LEU A 16 5.872 -3.406 2.543 1.00 0.00 O ATOM 235 CB LEU A 16 7.011 -1.374 0.374 1.00 0.00 C ATOM 236 CG LEU A 16 7.232 -0.794 -1.050 1.00 0.00 C ATOM 237 CD1 LEU A 16 7.374 0.740 -0.961 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.522 -1.386 -1.657 1.00 0.00 C ATOM 0 H LEU A 16 4.516 -1.490 0.402 1.00 0.00 H new ATOM 0 HA LEU A 16 6.600 -3.278 -0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.442 -0.668 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.971 -1.519 0.870 1.00 0.00 H new ATOM 0 HG LEU A 16 6.381 -1.051 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.529 1.150 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.467 1.165 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.226 0.990 -0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.675 -0.978 -2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.373 -1.129 -1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.431 -2.470 -1.718 1.00 0.00 H new ATOM 250 N ALA A 17 7.508 -4.430 1.415 1.00 0.00 N ATOM 251 CA ALA A 17 7.903 -5.331 2.544 1.00 0.00 C ATOM 252 C ALA A 17 8.062 -4.543 3.857 1.00 0.00 C ATOM 253 O ALA A 17 9.011 -3.803 4.040 1.00 0.00 O ATOM 254 CB ALA A 17 9.227 -6.021 2.177 1.00 0.00 C ATOM 0 H ALA A 17 8.059 -4.555 0.565 1.00 0.00 H new ATOM 0 HA ALA A 17 7.120 -6.073 2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.530 -6.682 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.093 -6.604 1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.998 -5.267 2.016 1.00 0.00 H new ATOM 260 N GLY A 18 7.101 -4.740 4.725 1.00 0.00 N ATOM 261 CA GLY A 18 7.091 -4.054 6.052 1.00 0.00 C ATOM 262 C GLY A 18 5.655 -3.661 6.414 1.00 0.00 C ATOM 263 O GLY A 18 5.281 -3.697 7.571 1.00 0.00 O ATOM 0 H GLY A 18 6.307 -5.360 4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.503 -4.713 6.817 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.725 -3.168 6.020 1.00 0.00 H new ATOM 267 N CYS A 19 4.896 -3.295 5.410 1.00 0.00 N ATOM 268 CA CYS A 19 3.481 -2.887 5.606 1.00 0.00 C ATOM 269 C CYS A 19 2.540 -4.089 5.524 1.00 0.00 C ATOM 270 O CYS A 19 2.934 -5.188 5.183 1.00 0.00 O ATOM 271 CB CYS A 19 3.115 -1.882 4.523 1.00 0.00 C ATOM 272 SG CYS A 19 4.359 -0.652 4.065 1.00 0.00 S ATOM 0 H CYS A 19 5.212 -3.263 4.441 1.00 0.00 H new ATOM 0 HA CYS A 19 3.374 -2.445 6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.847 -2.439 3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.220 -1.350 4.847 1.00 0.00 H new ATOM 277 N VAL A 20 1.309 -3.804 5.851 1.00 0.00 N ATOM 278 CA VAL A 20 0.211 -4.790 5.847 1.00 0.00 C ATOM 279 C VAL A 20 -0.996 -4.115 5.186 1.00 0.00 C ATOM 280 O VAL A 20 -0.985 -2.912 5.002 1.00 0.00 O ATOM 281 CB VAL A 20 -0.105 -5.206 7.318 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.172 -5.776 7.986 1.00 0.00 C ATOM 283 CG2 VAL A 20 -0.599 -3.997 8.155 1.00 0.00 C ATOM 0 H VAL A 20 1.014 -2.870 6.136 1.00 0.00 H new ATOM 0 HA VAL A 20 0.475 -5.693 5.296 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.892 -5.960 7.287 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.947 -6.065 9.013 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.515 -6.649 7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.953 -5.016 7.986 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.810 -4.322 9.174 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.172 -3.227 8.172 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.507 -3.592 7.708 1.00 0.00 H new ATOM 293 N CYS A 21 -2.002 -4.880 4.843 1.00 0.00 N ATOM 294 CA CYS A 21 -3.201 -4.264 4.196 1.00 0.00 C ATOM 295 C CYS A 21 -4.026 -3.518 5.262 1.00 0.00 C ATOM 296 O CYS A 21 -4.800 -4.114 5.988 1.00 0.00 O ATOM 297 CB CYS A 21 -4.050 -5.373 3.535 1.00 0.00 C ATOM 298 SG CYS A 21 -5.367 -4.837 2.413 1.00 0.00 S ATOM 0 H CYS A 21 -2.046 -5.890 4.980 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.890 -3.554 3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.379 -6.030 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.501 -5.972 4.326 1.00 0.00 H new ATOM 303 N GLY A 22 -3.812 -2.225 5.313 1.00 0.00 N ATOM 304 CA GLY A 22 -4.516 -1.335 6.284 1.00 0.00 C ATOM 305 C GLY A 22 -6.046 -1.562 6.289 1.00 0.00 C ATOM 306 O GLY A 22 -6.687 -1.245 5.306 1.00 0.00 O ATOM 0 H GLY A 22 -3.157 -1.737 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.122 -1.510 7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.307 -0.294 6.037 1.00 0.00 H new ATOM 310 N PRO A 23 -6.586 -2.095 7.372 1.00 0.00 N ATOM 311 CA PRO A 23 -8.022 -2.479 7.466 1.00 0.00 C ATOM 312 C PRO A 23 -8.924 -1.248 7.302 1.00 0.00 C ATOM 313 O PRO A 23 -9.336 -0.612 8.253 1.00 0.00 O ATOM 314 CB PRO A 23 -8.187 -3.163 8.839 1.00 0.00 C ATOM 315 CG PRO A 23 -6.845 -2.993 9.596 1.00 0.00 C ATOM 316 CD PRO A 23 -5.830 -2.374 8.619 1.00 0.00 C ATOM 0 HA PRO A 23 -8.320 -3.161 6.670 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.005 -2.711 9.399 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.430 -4.219 8.717 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.976 -2.352 10.468 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.487 -3.956 9.960 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.401 -1.460 9.029 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.003 -3.058 8.430 1.00 0.00 H new ATOM 324 N ASN A 24 -9.183 -0.973 6.053 1.00 0.00 N ATOM 325 CA ASN A 24 -10.033 0.174 5.633 1.00 0.00 C ATOM 326 C ASN A 24 -10.130 0.196 4.103 1.00 0.00 C ATOM 327 O ASN A 24 -11.160 0.540 3.554 1.00 0.00 O ATOM 328 CB ASN A 24 -9.414 1.514 6.130 1.00 0.00 C ATOM 329 CG ASN A 24 -7.880 1.468 6.036 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.309 1.630 4.876 1.00 0.00 O flip ATOM 331 ND2 ASN A 24 -7.188 1.281 7.018 1.00 0.00 N flip ATOM 0 H ASN A 24 -8.822 -1.523 5.274 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.026 0.060 6.068 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.796 2.341 5.532 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.715 1.700 7.161 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.623 1.153 7.932 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.172 1.252 6.928 1.00 0.00 H new ATOM 338 N GLY A 25 -9.047 -0.174 3.464 1.00 0.00 N ATOM 339 CA GLY A 25 -8.992 -0.202 1.985 1.00 0.00 C ATOM 340 C GLY A 25 -7.550 -0.106 1.489 1.00 0.00 C ATOM 341 O GLY A 25 -7.096 -0.923 0.712 1.00 0.00 O ATOM 0 H GLY A 25 -8.184 -0.463 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.446 -1.122 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.575 0.625 1.580 1.00 0.00 H new ATOM 345 N PHE A 26 -6.869 0.909 1.955 1.00 0.00 N ATOM 346 CA PHE A 26 -5.451 1.148 1.572 1.00 0.00 C ATOM 347 C PHE A 26 -4.495 0.586 2.627 1.00 0.00 C ATOM 348 O PHE A 26 -4.899 0.329 3.743 1.00 0.00 O ATOM 349 CB PHE A 26 -5.237 2.657 1.434 1.00 0.00 C ATOM 350 CG PHE A 26 -6.437 3.334 0.753 1.00 0.00 C ATOM 351 CD1 PHE A 26 -6.518 3.425 -0.625 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.455 3.865 1.523 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.602 4.033 -1.221 1.00 0.00 C ATOM 354 CE2 PHE A 26 -8.539 4.473 0.928 1.00 0.00 C ATOM 355 CZ PHE A 26 -8.613 4.559 -0.445 1.00 0.00 C ATOM 0 H PHE A 26 -7.250 1.599 2.602 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.243 0.643 0.629 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.081 3.095 2.420 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.333 2.846 0.854 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.727 3.017 -1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.400 3.803 2.600 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.660 4.097 -2.298 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.331 4.882 1.538 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.461 5.037 -0.912 1.00 0.00 H new ATOM 365 N CYS A 27 -3.262 0.421 2.218 1.00 0.00 N ATOM 366 CA CYS A 27 -2.189 -0.111 3.105 1.00 0.00 C ATOM 367 C CYS A 27 -2.091 0.630 4.449 1.00 0.00 C ATOM 368 O CYS A 27 -2.540 1.751 4.596 1.00 0.00 O ATOM 369 CB CYS A 27 -0.854 0.009 2.391 1.00 0.00 C ATOM 370 SG CYS A 27 -0.650 -0.788 0.781 1.00 0.00 S ATOM 0 H CYS A 27 -2.948 0.642 1.273 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.441 -1.149 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.643 1.071 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.088 -0.390 3.056 1.00 0.00 H new ATOM 375 N GLY A 28 -1.489 -0.054 5.383 1.00 0.00 N ATOM 376 CA GLY A 28 -1.283 0.482 6.764 1.00 0.00 C ATOM 377 C GLY A 28 -0.016 -0.115 7.406 1.00 0.00 C ATOM 378 O GLY A 28 0.474 -1.098 6.870 1.00 0.00 O ATOM 379 OXT GLY A 28 0.393 0.449 8.407 1.00 0.00 O ATOM 0 H GLY A 28 -1.118 -0.994 5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.199 1.568 6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.151 0.250 7.381 1.00 0.00 H new TER 383 GLY A 28