USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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+ 146:sc= 0.0362 (180deg=0) USER MOD Single : A 4 SER OG : rot -130:sc= -0.992 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 1 N GLY A 1 -8.098 0.699 -3.723 1.00 0.00 N ATOM 2 CA GLY A 1 -6.712 1.048 -3.326 1.00 0.00 C ATOM 3 C GLY A 1 -5.698 0.337 -4.192 1.00 0.00 C ATOM 4 O GLY A 1 -5.953 -0.773 -4.649 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.707 0.682 -2.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.456 1.408 -4.394 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.104 -0.238 -4.174 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.569 2.126 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.552 0.781 -2.281 1.00 0.00 H new ATOM 10 N CYS A 2 -4.561 0.975 -4.424 1.00 0.00 N ATOM 11 CA CYS A 2 -3.510 0.391 -5.245 1.00 0.00 C ATOM 12 C CYS A 2 -2.588 -0.462 -4.383 1.00 0.00 C ATOM 13 O CYS A 2 -2.793 -1.666 -4.242 1.00 0.00 O ATOM 14 CB CYS A 2 -2.727 1.499 -5.953 1.00 0.00 C ATOM 15 SG CYS A 2 -3.153 3.174 -5.375 1.00 0.00 S ATOM 0 H CYS A 2 -4.342 1.900 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.959 -0.251 -6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.660 1.332 -5.803 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.912 1.435 -7.025 1.00 0.00 H new ATOM 20 N CYS A 3 -1.590 0.171 -3.784 1.00 0.00 N ATOM 21 CA CYS A 3 -0.648 -0.528 -2.915 1.00 0.00 C ATOM 22 C CYS A 3 -1.228 -0.738 -1.525 1.00 0.00 C ATOM 23 O CYS A 3 -0.583 -0.469 -0.516 1.00 0.00 O ATOM 24 CB CYS A 3 0.674 0.233 -2.819 1.00 0.00 C ATOM 25 SG CYS A 3 1.943 -0.293 -4.010 1.00 0.00 S ATOM 0 H CYS A 3 -1.409 1.170 -3.883 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.460 -1.505 -3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.477 1.295 -2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.072 0.117 -1.811 1.00 0.00 H new ATOM 30 N SER A 4 -2.443 -1.238 -1.492 1.00 0.00 N ATOM 31 CA SER A 4 -3.131 -1.516 -0.245 1.00 0.00 C ATOM 32 C SER A 4 -2.637 -2.836 0.342 1.00 0.00 C ATOM 33 O SER A 4 -2.845 -3.131 1.518 1.00 0.00 O ATOM 34 CB SER A 4 -4.637 -1.558 -0.489 1.00 0.00 C ATOM 35 OG SER A 4 -5.101 -0.308 -0.979 1.00 0.00 O ATOM 0 H SER A 4 -2.984 -1.464 -2.327 1.00 0.00 H new ATOM 0 HA SER A 4 -2.917 -0.724 0.473 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.873 -2.345 -1.205 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.154 -1.805 0.438 1.00 0.00 H new ATOM 0 HG SER A 4 -5.876 -0.018 -0.453 1.00 0.00 H new ATOM 41 N THR A 5 -1.981 -3.620 -0.495 1.00 0.00 N ATOM 42 CA THR A 5 -1.449 -4.904 -0.091 1.00 0.00 C ATOM 43 C THR A 5 0.069 -4.822 0.099 1.00 0.00 C ATOM 44 O THR A 5 0.786 -4.318 -0.769 1.00 0.00 O ATOM 45 CB THR A 5 -1.793 -5.975 -1.145 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.207 -5.979 -1.374 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.345 -7.362 -0.702 1.00 0.00 C ATOM 0 H THR A 5 -1.804 -3.383 -1.471 1.00 0.00 H new ATOM 0 HA THR A 5 -1.903 -5.183 0.860 1.00 0.00 H new ATOM 0 HB THR A 5 -1.263 -5.728 -2.065 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.428 -6.658 -2.045 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.604 -8.091 -1.470 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.266 -7.364 -0.549 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.844 -7.625 0.231 1.00 0.00 H new ATOM 55 N PRO A 6 0.572 -5.314 1.244 1.00 0.00 N ATOM 56 CA PRO A 6 2.006 -5.306 1.554 1.00 0.00 C ATOM 57 C PRO A 6 2.794 -6.248 0.640 1.00 0.00 C ATOM 58 O PRO A 6 2.212 -7.122 -0.002 1.00 0.00 O ATOM 59 CB PRO A 6 2.061 -5.791 3.006 1.00 0.00 C ATOM 60 CG PRO A 6 0.815 -6.583 3.189 1.00 0.00 C ATOM 61 CD PRO A 6 -0.222 -5.919 2.330 1.00 0.00 C ATOM 0 HA PRO A 6 2.454 -4.323 1.408 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.947 -6.400 3.186 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.103 -4.953 3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.964 -7.621 2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.508 -6.593 4.235 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.946 -6.638 1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.783 -5.167 2.885 1.00 0.00 H new ATOM 69 N PRO A 7 4.123 -6.082 0.553 1.00 0.00 N ATOM 70 CA PRO A 7 4.878 -5.076 1.277 1.00 0.00 C ATOM 71 C PRO A 7 5.235 -3.857 0.427 1.00 0.00 C ATOM 72 O PRO A 7 6.398 -3.643 0.086 1.00 0.00 O ATOM 73 CB PRO A 7 6.136 -5.859 1.652 1.00 0.00 C ATOM 74 CG PRO A 7 6.311 -6.875 0.552 1.00 0.00 C ATOM 75 CD PRO A 7 5.031 -6.891 -0.259 1.00 0.00 C ATOM 0 HA PRO A 7 4.323 -4.654 2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.003 -5.202 1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.024 -6.344 2.622 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.161 -6.615 -0.078 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.513 -7.861 0.969 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.176 -6.464 -1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.654 -7.904 -0.400 1.00 0.00 H new ATOM 83 N CYS A 8 4.239 -3.057 0.098 1.00 0.00 N ATOM 84 CA CYS A 8 4.473 -1.861 -0.697 1.00 0.00 C ATOM 85 C CYS A 8 4.803 -0.696 0.208 1.00 0.00 C ATOM 86 O CYS A 8 4.510 -0.708 1.405 1.00 0.00 O ATOM 87 CB CYS A 8 3.272 -1.506 -1.566 1.00 0.00 C ATOM 88 SG CYS A 8 3.636 -0.304 -2.892 1.00 0.00 S ATOM 0 H CYS A 8 3.266 -3.209 0.365 1.00 0.00 H new ATOM 0 HA CYS A 8 5.314 -2.070 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.881 -2.419 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.485 -1.101 -0.930 1.00 0.00 H new ATOM 93 N ALA A 9 5.411 0.302 -0.383 1.00 0.00 N ATOM 94 CA ALA A 9 5.806 1.503 0.333 1.00 0.00 C ATOM 95 C ALA A 9 4.611 2.415 0.541 1.00 0.00 C ATOM 96 O ALA A 9 4.468 3.054 1.580 1.00 0.00 O ATOM 97 CB ALA A 9 6.905 2.232 -0.425 1.00 0.00 C ATOM 0 H ALA A 9 5.649 0.311 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 9 6.191 1.213 1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.191 3.130 0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.771 1.578 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.541 2.511 -1.414 1.00 0.00 H new ATOM 103 N VAL A 10 3.747 2.464 -0.459 1.00 0.00 N ATOM 104 CA VAL A 10 2.557 3.299 -0.389 1.00 0.00 C ATOM 105 C VAL A 10 1.370 2.489 0.107 1.00 0.00 C ATOM 106 O VAL A 10 0.393 2.305 -0.614 1.00 0.00 O ATOM 107 CB VAL A 10 2.195 3.926 -1.749 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.383 5.200 -1.555 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.439 4.198 -2.581 1.00 0.00 C ATOM 0 H VAL A 10 3.846 1.938 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 10 2.785 4.105 0.308 1.00 0.00 H new ATOM 0 HB VAL A 10 1.582 3.209 -2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.138 5.627 -2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.463 4.967 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.966 5.919 -0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.150 4.640 -3.534 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.092 4.887 -2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.968 3.262 -2.761 1.00 0.00 H new ATOM 119 N LEU A 11 1.470 1.998 1.335 1.00 0.00 N ATOM 120 CA LEU A 11 0.411 1.194 1.934 1.00 0.00 C ATOM 121 C LEU A 11 -0.921 1.943 1.931 1.00 0.00 C ATOM 122 O LEU A 11 -1.990 1.340 1.866 1.00 0.00 O ATOM 123 CB LEU A 11 0.778 0.776 3.369 1.00 0.00 C ATOM 124 CG LEU A 11 0.856 1.906 4.408 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.796 1.330 5.814 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.130 2.723 4.238 1.00 0.00 C ATOM 0 H LEU A 11 2.279 2.143 1.940 1.00 0.00 H new ATOM 0 HA LEU A 11 0.302 0.295 1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.044 0.046 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.743 0.269 3.342 1.00 0.00 H new ATOM 0 HG LEU A 11 0.003 2.566 4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.852 2.140 6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.141 0.788 5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.633 0.649 5.964 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.157 3.515 4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.997 2.075 4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.149 3.165 3.242 1.00 0.00 H new ATOM 138 N TYR A 12 -0.847 3.266 1.982 1.00 0.00 N ATOM 139 CA TYR A 12 -2.045 4.094 1.972 1.00 0.00 C ATOM 140 C TYR A 12 -2.250 4.692 0.587 1.00 0.00 C ATOM 141 O TYR A 12 -2.420 5.899 0.420 1.00 0.00 O ATOM 142 CB TYR A 12 -1.947 5.190 3.040 1.00 0.00 C ATOM 143 CG TYR A 12 -3.256 5.898 3.322 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.432 5.181 3.508 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.313 7.284 3.400 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.627 5.826 3.765 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.504 7.935 3.658 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.658 7.203 3.838 1.00 0.00 C ATOM 149 OH TYR A 12 -6.845 7.849 4.095 1.00 0.00 O ATOM 0 H TYR A 12 0.028 3.788 2.031 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.910 3.474 2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.579 4.748 3.966 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.209 5.927 2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.412 4.103 3.451 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.412 7.862 3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.532 5.255 3.908 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.531 9.013 3.718 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.693 8.817 4.115 1.00 0.00 H new ATOM 159 N CYS A 13 -2.218 3.825 -0.403 1.00 0.00 N ATOM 160 CA CYS A 13 -2.388 4.231 -1.789 1.00 0.00 C ATOM 161 C CYS A 13 -3.870 4.314 -2.140 1.00 0.00 C ATOM 162 O CYS A 13 -4.505 3.301 -2.454 1.00 0.00 O ATOM 163 CB CYS A 13 -1.673 3.245 -2.714 1.00 0.00 C ATOM 164 SG CYS A 13 -1.474 3.819 -4.434 1.00 0.00 S ATOM 0 H CYS A 13 -2.074 2.823 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.948 5.219 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.687 3.030 -2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.228 2.307 -2.721 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.423 5.514 -2.073 1.00 0.00 N TER 172 NH2 A 14