USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.214 0.969 -4.559 1.00 0.00 N ATOM 11 CA CYS A 2 -3.264 0.218 -5.353 1.00 0.00 C ATOM 12 C CYS A 2 -2.396 -0.640 -4.445 1.00 0.00 C ATOM 13 O CYS A 2 -2.576 -1.851 -4.352 1.00 0.00 O ATOM 14 CB CYS A 2 -2.413 1.169 -6.208 1.00 0.00 C ATOM 15 SG CYS A 2 -1.433 2.417 -5.292 1.00 0.00 S ATOM 0 HA CYS A 2 -3.804 -0.443 -6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.729 0.570 -6.810 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.073 1.692 -6.900 1.00 0.00 H new ATOM 20 N CYS A 3 -1.474 0.003 -3.755 1.00 0.00 N ATOM 21 CA CYS A 3 -0.586 -0.685 -2.830 1.00 0.00 C ATOM 22 C CYS A 3 -1.242 -0.878 -1.477 1.00 0.00 C ATOM 23 O CYS A 3 -0.648 -0.618 -0.434 1.00 0.00 O ATOM 24 CB CYS A 3 0.728 0.076 -2.672 1.00 0.00 C ATOM 25 SG CYS A 3 1.928 -0.203 -4.008 1.00 0.00 S ATOM 0 H CYS A 3 -1.318 1.009 -3.817 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.374 -1.668 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.510 1.142 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.186 -0.208 -1.725 1.00 0.00 H new ATOM 30 N SER A 4 -2.463 -1.364 -1.511 1.00 0.00 N ATOM 31 CA SER A 4 -3.218 -1.632 -0.302 1.00 0.00 C ATOM 32 C SER A 4 -2.715 -2.921 0.341 1.00 0.00 C ATOM 33 O SER A 4 -2.916 -3.167 1.528 1.00 0.00 O ATOM 34 CB SER A 4 -4.706 -1.726 -0.630 1.00 0.00 C ATOM 35 OG SER A 4 -5.193 -0.482 -1.115 1.00 0.00 O ATOM 0 H SER A 4 -2.961 -1.585 -2.373 1.00 0.00 H new ATOM 0 HA SER A 4 -3.077 -0.816 0.407 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.870 -2.503 -1.377 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.262 -2.018 0.261 1.00 0.00 H new ATOM 0 HG SER A 4 -6.148 -0.562 -1.321 1.00 0.00 H new ATOM 41 N THR A 5 -2.050 -3.730 -0.466 1.00 0.00 N ATOM 42 CA THR A 5 -1.496 -4.987 -0.012 1.00 0.00 C ATOM 43 C THR A 5 0.022 -4.869 0.158 1.00 0.00 C ATOM 44 O THR A 5 0.720 -4.395 -0.743 1.00 0.00 O ATOM 45 CB THR A 5 -1.830 -6.106 -1.018 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.247 -6.151 -1.226 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.345 -7.463 -0.527 1.00 0.00 C ATOM 0 H THR A 5 -1.881 -3.531 -1.452 1.00 0.00 H new ATOM 0 HA THR A 5 -1.937 -5.235 0.953 1.00 0.00 H new ATOM 0 HB THR A 5 -1.318 -5.884 -1.954 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.461 -6.861 -1.867 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.598 -8.227 -1.262 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.264 -7.435 -0.390 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.825 -7.699 0.422 1.00 0.00 H new ATOM 55 N PRO A 6 0.548 -5.289 1.320 1.00 0.00 N ATOM 56 CA PRO A 6 1.985 -5.235 1.610 1.00 0.00 C ATOM 57 C PRO A 6 2.783 -6.203 0.731 1.00 0.00 C ATOM 58 O PRO A 6 2.210 -7.097 0.110 1.00 0.00 O ATOM 59 CB PRO A 6 2.068 -5.651 3.084 1.00 0.00 C ATOM 60 CG PRO A 6 0.837 -6.454 3.323 1.00 0.00 C ATOM 61 CD PRO A 6 -0.222 -5.851 2.445 1.00 0.00 C ATOM 0 HA PRO A 6 2.409 -4.251 1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.966 -6.237 3.280 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.106 -4.781 3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.000 -7.503 3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.543 -6.417 4.372 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.939 -6.600 2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.788 -5.081 2.969 1.00 0.00 H new ATOM 69 N PRO A 7 4.115 -6.033 0.648 1.00 0.00 N ATOM 70 CA PRO A 7 4.862 -5.004 1.348 1.00 0.00 C ATOM 71 C PRO A 7 5.229 -3.814 0.462 1.00 0.00 C ATOM 72 O PRO A 7 6.398 -3.599 0.144 1.00 0.00 O ATOM 73 CB PRO A 7 6.117 -5.774 1.760 1.00 0.00 C ATOM 74 CG PRO A 7 6.296 -6.836 0.705 1.00 0.00 C ATOM 75 CD PRO A 7 5.031 -6.863 -0.131 1.00 0.00 C ATOM 0 HA PRO A 7 4.298 -4.556 2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.985 -5.116 1.807 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.000 -6.218 2.749 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.163 -6.616 0.082 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.473 -7.808 1.165 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.196 -6.457 -1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.651 -7.877 -0.258 1.00 0.00 H new ATOM 83 N CYS A 8 4.233 -3.037 0.078 1.00 0.00 N ATOM 84 CA CYS A 8 4.478 -1.868 -0.755 1.00 0.00 C ATOM 85 C CYS A 8 4.766 -0.661 0.110 1.00 0.00 C ATOM 86 O CYS A 8 4.456 -0.637 1.302 1.00 0.00 O ATOM 87 CB CYS A 8 3.304 -1.569 -1.677 1.00 0.00 C ATOM 88 SG CYS A 8 3.683 -0.373 -3.005 1.00 0.00 S ATOM 0 H CYS A 8 3.255 -3.189 0.325 1.00 0.00 H new ATOM 0 HA CYS A 8 5.345 -2.090 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.964 -2.501 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.477 -1.183 -1.081 1.00 0.00 H new ATOM 93 N ALA A 9 5.356 0.332 -0.511 1.00 0.00 N ATOM 94 CA ALA A 9 5.708 1.570 0.164 1.00 0.00 C ATOM 95 C ALA A 9 4.487 2.457 0.324 1.00 0.00 C ATOM 96 O ALA A 9 4.332 3.154 1.325 1.00 0.00 O ATOM 97 CB ALA A 9 6.800 2.300 -0.605 1.00 0.00 C ATOM 0 H ALA A 9 5.608 0.310 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 9 6.086 1.326 1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.053 3.225 -0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.685 1.667 -0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.445 2.531 -1.609 1.00 0.00 H new ATOM 103 N VAL A 10 3.615 2.426 -0.670 1.00 0.00 N ATOM 104 CA VAL A 10 2.402 3.236 -0.638 1.00 0.00 C ATOM 105 C VAL A 10 1.249 2.443 -0.041 1.00 0.00 C ATOM 106 O VAL A 10 0.199 2.291 -0.669 1.00 0.00 O ATOM 107 CB VAL A 10 1.988 3.731 -2.037 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.163 5.005 -1.933 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.202 3.941 -2.932 1.00 0.00 C ATOM 0 H VAL A 10 3.721 1.852 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 10 2.627 4.105 -0.019 1.00 0.00 H new ATOM 0 HB VAL A 10 1.370 2.959 -2.496 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.881 5.338 -2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.264 4.810 -1.348 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.752 5.781 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.876 4.290 -3.912 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.861 4.684 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.739 2.999 -3.043 1.00 0.00 H new ATOM 119 N LEU A 11 1.454 1.931 1.165 1.00 0.00 N ATOM 120 CA LEU A 11 0.439 1.141 1.854 1.00 0.00 C ATOM 121 C LEU A 11 -0.862 1.928 2.005 1.00 0.00 C ATOM 122 O LEU A 11 -1.945 1.353 2.101 1.00 0.00 O ATOM 123 CB LEU A 11 0.940 0.678 3.234 1.00 0.00 C ATOM 124 CG LEU A 11 1.106 1.774 4.300 1.00 0.00 C ATOM 125 CD1 LEU A 11 1.206 1.149 5.683 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.340 2.624 4.027 1.00 0.00 C ATOM 0 H LEU A 11 2.320 2.049 1.691 1.00 0.00 H new ATOM 0 HA LEU A 11 0.241 0.260 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.246 -0.070 3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.901 0.182 3.100 1.00 0.00 H new ATOM 0 HG LEU A 11 0.229 2.420 4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.323 1.934 6.430 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.299 0.582 5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.067 0.482 5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.432 3.390 4.797 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.227 1.991 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.245 3.100 3.051 1.00 0.00 H new ATOM 138 N TYR A 12 -0.749 3.248 2.009 1.00 0.00 N ATOM 139 CA TYR A 12 -1.914 4.108 2.136 1.00 0.00 C ATOM 140 C TYR A 12 -2.278 4.704 0.783 1.00 0.00 C ATOM 141 O TYR A 12 -2.387 5.919 0.620 1.00 0.00 O ATOM 142 CB TYR A 12 -1.660 5.209 3.175 1.00 0.00 C ATOM 143 CG TYR A 12 -2.908 5.957 3.595 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.072 5.275 3.926 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.920 7.345 3.660 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.212 5.954 4.310 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.057 8.031 4.044 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.200 7.331 4.367 1.00 0.00 C ATOM 149 OH TYR A 12 -6.333 8.011 4.748 1.00 0.00 O ATOM 0 H TYR A 12 0.137 3.746 1.926 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.757 3.509 2.482 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.201 4.763 4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.942 5.921 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.086 4.196 3.882 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.027 7.897 3.406 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.109 5.408 4.564 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.050 9.110 4.091 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.155 8.975 4.737 1.00 0.00 H new ATOM 159 N CYS A 13 -2.457 3.826 -0.185 1.00 0.00 N ATOM 160 CA CYS A 13 -2.806 4.233 -1.535 1.00 0.00 C ATOM 161 C CYS A 13 -4.291 4.577 -1.625 1.00 0.00 C ATOM 162 O CYS A 13 -5.121 3.721 -1.942 1.00 0.00 O ATOM 163 CB CYS A 13 -2.457 3.121 -2.525 1.00 0.00 C ATOM 164 SG CYS A 13 -2.789 3.533 -4.271 1.00 0.00 S ATOM 0 H CYS A 13 -2.366 2.818 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.232 5.124 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.401 2.874 -2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.022 2.227 -2.262 1.00 0.00 H new