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 Set 1.1: A 1 GLY N :NH3+ 166:sc= 1.25 (180deg=-0.0315) USER MOD Set 1.2: A 4 SER OG : rot 136:sc= 1.12 USER MOD Set 1.3: 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 -7.020 -0.830 -3.012 1.00 0.00 N ATOM 2 CA GLY A 1 -6.441 0.392 -3.625 1.00 0.00 C ATOM 3 C GLY A 1 -5.223 0.063 -4.452 1.00 0.00 C ATOM 4 O GLY A 1 -5.165 -1.003 -5.056 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.698 -0.559 -2.271 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.509 -1.386 -3.742 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.259 -1.402 -2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.189 0.877 -4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.172 1.102 -2.843 1.00 0.00 H new ATOM 10 N CYS A 2 -4.246 0.959 -4.468 1.00 0.00 N ATOM 11 CA CYS A 2 -3.020 0.733 -5.221 1.00 0.00 C ATOM 12 C CYS A 2 -2.130 -0.237 -4.462 1.00 0.00 C ATOM 13 O CYS A 2 -2.034 -1.413 -4.801 1.00 0.00 O ATOM 14 CB CYS A 2 -2.287 2.058 -5.441 1.00 0.00 C ATOM 15 SG CYS A 2 -3.328 3.524 -5.149 1.00 0.00 S ATOM 0 H CYS A 2 -4.278 1.848 -3.969 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.268 0.307 -6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.422 2.099 -4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.909 2.089 -6.463 1.00 0.00 H new ATOM 20 N CYS A 3 -1.512 0.259 -3.405 1.00 0.00 N ATOM 21 CA CYS A 3 -0.659 -0.565 -2.569 1.00 0.00 C ATOM 22 C CYS A 3 -1.323 -0.818 -1.235 1.00 0.00 C ATOM 23 O CYS A 3 -0.723 -0.650 -0.179 1.00 0.00 O ATOM 24 CB CYS A 3 0.708 0.084 -2.365 1.00 0.00 C ATOM 25 SG CYS A 3 1.873 -0.163 -3.738 1.00 0.00 S ATOM 0 H CYS A 3 -1.586 1.231 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.507 -1.517 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.569 1.154 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.152 -0.314 -1.452 1.00 0.00 H new ATOM 30 N SER A 4 -2.564 -1.245 -1.303 1.00 0.00 N ATOM 31 CA SER A 4 -3.331 -1.555 -0.112 1.00 0.00 C ATOM 32 C SER A 4 -2.876 -2.894 0.442 1.00 0.00 C ATOM 33 O SER A 4 -3.024 -3.190 1.626 1.00 0.00 O ATOM 34 CB SER A 4 -4.820 -1.579 -0.444 1.00 0.00 C ATOM 35 OG SER A 4 -5.065 -2.255 -1.671 1.00 0.00 O ATOM 0 H SER A 4 -3.069 -1.387 -2.178 1.00 0.00 H new ATOM 0 HA SER A 4 -3.166 -0.788 0.645 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.366 -2.072 0.360 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.197 -0.558 -0.507 1.00 0.00 H new ATOM 0 HG SER A 4 -5.834 -2.854 -1.567 1.00 0.00 H new ATOM 41 N THR A 5 -2.317 -3.688 -0.448 1.00 0.00 N ATOM 42 CA THR A 5 -1.817 -4.998 -0.110 1.00 0.00 C ATOM 43 C THR A 5 -0.292 -4.968 -0.024 1.00 0.00 C ATOM 44 O THR A 5 0.384 -4.553 -0.967 1.00 0.00 O ATOM 45 CB THR A 5 -2.262 -6.017 -1.175 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.675 -5.896 -1.397 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.931 -7.441 -0.749 1.00 0.00 C ATOM 0 H THR A 5 -2.198 -3.438 -1.430 1.00 0.00 H new ATOM 0 HA THR A 5 -2.221 -5.294 0.858 1.00 0.00 H new ATOM 0 HB THR A 5 -1.722 -5.804 -2.098 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.956 -6.544 -2.076 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.257 -8.137 -1.522 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.855 -7.537 -0.605 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.444 -7.670 0.185 1.00 0.00 H new ATOM 55 N PRO A 6 0.267 -5.393 1.119 1.00 0.00 N ATOM 56 CA PRO A 6 1.716 -5.412 1.340 1.00 0.00 C ATOM 57 C PRO A 6 2.421 -6.442 0.456 1.00 0.00 C ATOM 58 O PRO A 6 1.783 -7.352 -0.072 1.00 0.00 O ATOM 59 CB PRO A 6 1.857 -5.795 2.824 1.00 0.00 C ATOM 60 CG PRO A 6 0.497 -5.621 3.411 1.00 0.00 C ATOM 61 CD PRO A 6 -0.467 -5.880 2.293 1.00 0.00 C ATOM 0 HA PRO A 6 2.175 -4.455 1.092 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.203 -6.823 2.933 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.586 -5.159 3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.335 -6.315 4.235 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.370 -4.615 3.812 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.713 -6.938 2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.406 -5.345 2.435 1.00 0.00 H new ATOM 69 N PRO A 7 3.745 -6.310 0.273 1.00 0.00 N ATOM 70 CA PRO A 7 4.549 -5.259 0.873 1.00 0.00 C ATOM 71 C PRO A 7 4.842 -4.091 -0.079 1.00 0.00 C ATOM 72 O PRO A 7 5.538 -4.251 -1.082 1.00 0.00 O ATOM 73 CB PRO A 7 5.841 -6.013 1.198 1.00 0.00 C ATOM 74 CG PRO A 7 5.915 -7.144 0.202 1.00 0.00 C ATOM 75 CD PRO A 7 4.588 -7.196 -0.526 1.00 0.00 C ATOM 0 HA PRO A 7 4.051 -4.789 1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.708 -5.359 1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.827 -6.392 2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.732 -6.983 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.112 -8.089 0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.678 -6.849 -1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.187 -8.209 -0.565 1.00 0.00 H new ATOM 83 N CYS A 8 4.330 -2.916 0.250 1.00 0.00 N ATOM 84 CA CYS A 8 4.558 -1.735 -0.557 1.00 0.00 C ATOM 85 C CYS A 8 4.922 -0.564 0.321 1.00 0.00 C ATOM 86 O CYS A 8 4.665 -0.560 1.524 1.00 0.00 O ATOM 87 CB CYS A 8 3.331 -1.387 -1.368 1.00 0.00 C ATOM 88 SG CYS A 8 3.664 -0.292 -2.793 1.00 0.00 S ATOM 0 H CYS A 8 3.751 -2.758 1.075 1.00 0.00 H new ATOM 0 HA CYS A 8 5.381 -1.951 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.875 -2.308 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.602 -0.905 -0.716 1.00 0.00 H new ATOM 93 N ALA A 9 5.516 0.423 -0.303 1.00 0.00 N ATOM 94 CA ALA A 9 5.929 1.634 0.383 1.00 0.00 C ATOM 95 C ALA A 9 4.750 2.578 0.551 1.00 0.00 C ATOM 96 O ALA A 9 4.613 3.254 1.569 1.00 0.00 O ATOM 97 CB ALA A 9 7.057 2.316 -0.376 1.00 0.00 C ATOM 0 H ALA A 9 5.729 0.415 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 9 6.296 1.363 1.373 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.355 3.222 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.909 1.640 -0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.716 2.575 -1.378 1.00 0.00 H new ATOM 103 N VAL A 10 3.902 2.625 -0.463 1.00 0.00 N ATOM 104 CA VAL A 10 2.736 3.502 -0.436 1.00 0.00 C ATOM 105 C VAL A 10 1.485 2.738 -0.029 1.00 0.00 C ATOM 106 O VAL A 10 0.514 2.670 -0.786 1.00 0.00 O ATOM 107 CB VAL A 10 2.476 4.173 -1.798 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.714 5.479 -1.617 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.775 4.404 -2.560 1.00 0.00 C ATOM 0 H VAL A 10 3.996 2.070 -1.313 1.00 0.00 H new ATOM 0 HA VAL A 10 2.958 4.275 0.300 1.00 0.00 H new ATOM 0 HB VAL A 10 1.861 3.496 -2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.541 5.937 -2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.757 5.278 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.298 6.158 -0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.556 4.879 -3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.430 5.050 -1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.270 3.448 -2.734 1.00 0.00 H new ATOM 119 N LEU A 11 1.507 2.165 1.166 1.00 0.00 N ATOM 120 CA LEU A 11 0.370 1.410 1.676 1.00 0.00 C ATOM 121 C LEU A 11 -0.869 2.297 1.762 1.00 0.00 C ATOM 122 O LEU A 11 -2.003 1.825 1.690 1.00 0.00 O ATOM 123 CB LEU A 11 0.690 0.823 3.052 1.00 0.00 C ATOM 124 CG LEU A 11 1.802 -0.230 3.072 1.00 0.00 C ATOM 125 CD1 LEU A 11 2.107 -0.654 4.499 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.409 -1.437 2.232 1.00 0.00 C ATOM 0 H LEU A 11 2.303 2.209 1.803 1.00 0.00 H new ATOM 0 HA LEU A 11 0.167 0.593 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.971 1.637 3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.218 0.377 3.458 1.00 0.00 H new ATOM 0 HG LEU A 11 2.701 0.211 2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.899 -1.403 4.495 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.430 0.213 5.075 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.211 -1.077 4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.211 -2.175 2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.497 -1.878 2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.237 -1.123 1.202 1.00 0.00 H new ATOM 138 N TYR A 12 -0.635 3.594 1.904 1.00 0.00 N ATOM 139 CA TYR A 12 -1.706 4.568 1.998 1.00 0.00 C ATOM 140 C TYR A 12 -2.101 5.069 0.617 1.00 0.00 C ATOM 141 O TYR A 12 -2.007 6.258 0.321 1.00 0.00 O ATOM 142 CB TYR A 12 -1.285 5.740 2.890 1.00 0.00 C ATOM 143 CG TYR A 12 -1.175 5.395 4.363 1.00 0.00 C ATOM 144 CD1 TYR A 12 -0.316 4.399 4.809 1.00 0.00 C ATOM 145 CD2 TYR A 12 -1.932 6.077 5.308 1.00 0.00 C ATOM 146 CE1 TYR A 12 -0.215 4.089 6.151 1.00 0.00 C ATOM 147 CE2 TYR A 12 -1.836 5.775 6.654 1.00 0.00 C ATOM 148 CZ TYR A 12 -0.977 4.779 7.069 1.00 0.00 C ATOM 149 OH TYR A 12 -0.878 4.476 8.407 1.00 0.00 O ATOM 0 H TYR A 12 0.301 3.997 1.957 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.572 4.082 2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.323 6.117 2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.006 6.549 2.771 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.284 3.857 4.093 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.607 6.856 4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.457 3.310 6.479 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.430 6.316 7.376 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.481 5.055 8.919 1.00 0.00 H new ATOM 159 N CYS A 13 -2.538 4.151 -0.223 1.00 0.00 N ATOM 160 CA CYS A 13 -2.944 4.495 -1.577 1.00 0.00 C ATOM 161 C CYS A 13 -4.222 3.753 -1.952 1.00 0.00 C ATOM 162 O CYS A 13 -4.225 2.526 -2.092 1.00 0.00 O ATOM 163 CB CYS A 13 -1.826 4.163 -2.568 1.00 0.00 C ATOM 164 SG CYS A 13 -2.071 4.840 -4.246 1.00 0.00 S ATOM 0 H CYS A 13 -2.622 3.161 0.006 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.139 5.567 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.883 4.541 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.731 3.079 -2.638 1.00 0.00 H new HETATM 169 N NH2 A 14 -5.311 4.492 -2.108 1.00 0.00 N TER 172 NH2 A 14