USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 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 CYS N :NH3+ -147:sc= 0.236 (180deg=0.0364) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.5) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.256 0.733 0.593 1.00 0.00 N ATOM 2 CA CYS A 1 3.481 -0.143 1.456 1.00 0.00 C ATOM 3 C CYS A 1 3.289 -1.503 0.788 1.00 0.00 C ATOM 4 O CYS A 1 2.936 -1.574 -0.395 1.00 0.00 O ATOM 5 CB CYS A 1 2.118 0.509 1.770 1.00 0.00 C ATOM 6 SG CYS A 1 1.127 0.971 0.295 1.00 0.00 S ATOM 0 H1 CYS A 1 4.841 1.365 1.176 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.870 0.161 -0.021 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.612 1.301 0.006 1.00 0.00 H new ATOM 0 HA CYS A 1 4.019 -0.295 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.534 -0.179 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.288 1.403 2.370 1.00 0.00 H new ATOM 13 N TYR A 2 3.535 -2.578 1.522 1.00 0.00 N ATOM 14 CA TYR A 2 3.355 -3.919 0.988 1.00 0.00 C ATOM 15 C TYR A 2 2.187 -4.599 1.646 1.00 0.00 C ATOM 16 O TYR A 2 2.338 -5.547 2.414 1.00 0.00 O ATOM 17 CB TYR A 2 4.615 -4.783 1.084 1.00 0.00 C ATOM 18 CG TYR A 2 5.763 -4.289 0.253 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.827 -4.555 -1.107 1.00 0.00 C ATOM 20 CD2 TYR A 2 6.783 -3.559 0.823 1.00 0.00 C ATOM 21 CE1 TYR A 2 6.881 -4.107 -1.867 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.833 -3.107 0.076 1.00 0.00 C ATOM 23 CZ TYR A 2 7.881 -3.381 -1.268 1.00 0.00 C ATOM 24 OH TYR A 2 8.931 -2.925 -2.008 1.00 0.00 O ATOM 0 H TYR A 2 3.860 -2.548 2.488 1.00 0.00 H new ATOM 0 HA TYR A 2 3.147 -3.803 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.930 -4.832 2.126 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.369 -5.800 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.037 -5.123 -1.576 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.752 -3.340 1.880 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.922 -4.324 -2.924 1.00 0.00 H new ATOM 0 HE2 TYR A 2 8.623 -2.536 0.541 1.00 0.00 H new ATOM 0 HH TYR A 2 9.548 -2.429 -1.430 1.00 0.00 H new ATOM 34 N ILE A 3 1.045 -4.046 1.404 1.00 0.00 N ATOM 35 CA ILE A 3 -0.210 -4.543 1.869 1.00 0.00 C ATOM 36 C ILE A 3 -1.196 -4.297 0.773 1.00 0.00 C ATOM 37 O ILE A 3 -1.038 -3.331 0.013 1.00 0.00 O ATOM 38 CB ILE A 3 -0.691 -3.878 3.186 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.596 -2.364 3.111 1.00 0.00 C ATOM 40 CG2 ILE A 3 0.055 -4.431 4.404 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.118 -1.681 4.334 1.00 0.00 C ATOM 0 H ILE A 3 0.956 -3.194 0.850 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.108 -5.602 2.106 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.744 -4.132 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.445 -2.079 2.959 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.152 -2.014 2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.309 -3.941 5.307 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.117 -5.505 4.479 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.123 -4.241 4.294 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.022 -0.602 4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.168 -1.939 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.546 -2.004 5.204 1.00 0.00 H new ATOM 53 N GLN A 4 -2.177 -5.146 0.659 1.00 0.00 N ATOM 54 CA GLN A 4 -3.116 -5.083 -0.424 1.00 0.00 C ATOM 55 C GLN A 4 -4.044 -3.897 -0.263 1.00 0.00 C ATOM 56 O GLN A 4 -4.397 -3.199 -1.225 1.00 0.00 O ATOM 57 CB GLN A 4 -3.891 -6.389 -0.503 1.00 0.00 C ATOM 58 CG GLN A 4 -4.650 -6.566 -1.784 1.00 0.00 C ATOM 59 CD GLN A 4 -3.724 -6.700 -2.974 1.00 0.00 C ATOM 60 OE1 GLN A 4 -3.341 -5.710 -3.599 1.00 0.00 O ATOM 61 NE2 GLN A 4 -3.352 -7.904 -3.294 1.00 0.00 N ATOM 0 H GLN A 4 -2.349 -5.905 1.318 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.575 -4.945 -1.360 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.196 -7.221 -0.385 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.590 -6.437 0.332 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.281 -7.452 -1.713 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.313 -5.714 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.688 -8.702 -2.755 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.724 -8.051 -4.084 1.00 0.00 H new ATOM 70 N GLY A 5 -4.371 -3.652 0.941 1.00 0.00 N ATOM 71 CA GLY A 5 -5.250 -2.570 1.284 1.00 0.00 C ATOM 72 C GLY A 5 -4.491 -1.284 1.446 1.00 0.00 C ATOM 73 O GLY A 5 -4.421 -0.731 2.536 1.00 0.00 O ATOM 0 H GLY A 5 -4.041 -4.194 1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.007 -2.453 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.775 -2.804 2.210 1.00 0.00 H new ATOM 77 N CYS A 6 -3.915 -0.826 0.370 1.00 0.00 N ATOM 78 CA CYS A 6 -3.141 0.391 0.347 1.00 0.00 C ATOM 79 C CYS A 6 -3.010 0.833 -1.089 1.00 0.00 C ATOM 80 O CYS A 6 -3.013 -0.002 -1.997 1.00 0.00 O ATOM 81 CB CYS A 6 -1.748 0.149 0.963 1.00 0.00 C ATOM 82 SG CYS A 6 -0.655 1.617 1.051 1.00 0.00 S ATOM 0 H CYS A 6 -3.969 -1.294 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.637 1.164 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.880 -0.245 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.243 -0.623 0.383 1.00 0.00 H new ATOM 87 N THR A 7 -2.977 2.113 -1.316 1.00 0.00 N ATOM 88 CA THR A 7 -2.800 2.632 -2.639 1.00 0.00 C ATOM 89 C THR A 7 -1.828 3.800 -2.562 1.00 0.00 C ATOM 90 O THR A 7 -1.858 4.577 -1.603 1.00 0.00 O ATOM 91 CB THR A 7 -4.140 3.126 -3.212 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.173 2.165 -2.900 1.00 0.00 O ATOM 93 CG2 THR A 7 -4.058 3.277 -4.727 1.00 0.00 C ATOM 0 H THR A 7 -3.072 2.824 -0.591 1.00 0.00 H new ATOM 0 HA THR A 7 -2.416 1.847 -3.290 1.00 0.00 H new ATOM 0 HB THR A 7 -4.369 4.095 -2.769 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.029 2.476 -3.262 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.016 3.627 -5.110 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.281 3.999 -4.979 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.818 2.313 -5.176 1.00 0.00 H new ATOM 101 N LEU A 8 -0.977 3.904 -3.525 1.00 0.00 N ATOM 102 CA LEU A 8 -0.004 4.954 -3.570 1.00 0.00 C ATOM 103 C LEU A 8 -0.428 5.953 -4.622 1.00 0.00 C ATOM 104 O LEU A 8 -0.865 5.571 -5.708 1.00 0.00 O ATOM 105 CB LEU A 8 1.382 4.377 -3.891 1.00 0.00 C ATOM 106 CG LEU A 8 2.557 5.362 -3.911 1.00 0.00 C ATOM 107 CD1 LEU A 8 2.769 5.992 -2.539 1.00 0.00 C ATOM 108 CD2 LEU A 8 3.819 4.658 -4.374 1.00 0.00 C ATOM 0 H LEU A 8 -0.932 3.259 -4.314 1.00 0.00 H new ATOM 0 HA LEU A 8 0.059 5.451 -2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.603 3.600 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.330 3.892 -4.866 1.00 0.00 H new ATOM 0 HG LEU A 8 2.321 6.162 -4.613 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.608 6.686 -2.583 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.869 6.530 -2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.982 5.211 -1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.648 5.366 -4.385 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.050 3.839 -3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.667 4.262 -5.378 1.00 0.00 H new ATOM 120 N SER A 9 -0.341 7.204 -4.297 1.00 0.00 N ATOM 121 CA SER A 9 -0.730 8.249 -5.186 1.00 0.00 C ATOM 122 C SER A 9 0.352 9.326 -5.184 1.00 0.00 C ATOM 123 O SER A 9 0.342 10.242 -4.360 1.00 0.00 O ATOM 124 CB SER A 9 -2.103 8.807 -4.757 1.00 0.00 C ATOM 125 OG SER A 9 -2.558 9.844 -5.619 1.00 0.00 O ATOM 0 H SER A 9 0.007 7.531 -3.396 1.00 0.00 H new ATOM 0 HA SER A 9 -0.833 7.872 -6.204 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.834 7.999 -4.747 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.036 9.188 -3.738 1.00 0.00 H new ATOM 0 HG SER A 9 -3.431 10.166 -5.311 1.00 0.00 H new HETATM 131 N NH2 A 10 1.314 9.179 -6.060 1.00 0.00 N TER 134 NH2 A 10