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+ 152:sc= 0.125 (180deg=0.0254) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.011 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.633 0.586 0.577 1.00 0.00 N ATOM 2 CA CYS A 1 2.572 -0.322 0.968 1.00 0.00 C ATOM 3 C CYS A 1 2.911 -1.732 0.544 1.00 0.00 C ATOM 4 O CYS A 1 3.040 -2.015 -0.648 1.00 0.00 O ATOM 5 CB CYS A 1 1.243 0.108 0.345 1.00 0.00 C ATOM 6 SG CYS A 1 0.689 1.780 0.838 1.00 0.00 S ATOM 0 H1 CYS A 1 3.238 1.536 0.424 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.350 0.626 1.329 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.072 0.248 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 1 2.473 -0.293 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.336 0.074 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.474 -0.614 0.622 1.00 0.00 H new ATOM 13 N TYR A 2 3.113 -2.595 1.512 1.00 0.00 N ATOM 14 CA TYR A 2 3.353 -3.995 1.256 1.00 0.00 C ATOM 15 C TYR A 2 2.019 -4.727 1.233 1.00 0.00 C ATOM 16 O TYR A 2 1.782 -5.603 0.395 1.00 0.00 O ATOM 17 CB TYR A 2 4.289 -4.591 2.322 1.00 0.00 C ATOM 18 CG TYR A 2 4.472 -6.089 2.204 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.235 -6.639 1.185 1.00 0.00 C ATOM 20 CD2 TYR A 2 3.861 -6.949 3.104 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.378 -8.002 1.065 1.00 0.00 C ATOM 22 CE2 TYR A 2 4.007 -8.310 2.994 1.00 0.00 C ATOM 23 CZ TYR A 2 4.763 -8.830 1.973 1.00 0.00 C ATOM 24 OH TYR A 2 4.883 -10.186 1.848 1.00 0.00 O ATOM 0 H TYR A 2 3.115 -2.345 2.501 1.00 0.00 H new ATOM 0 HA TYR A 2 3.844 -4.110 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.263 -4.108 2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.893 -4.359 3.311 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.724 -5.988 0.475 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.261 -6.542 3.904 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.969 -8.418 0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.530 -8.967 3.706 1.00 0.00 H new ATOM 0 HH TYR A 2 4.389 -10.626 2.571 1.00 0.00 H new ATOM 34 N ILE A 3 1.151 -4.353 2.142 1.00 0.00 N ATOM 35 CA ILE A 3 -0.167 -4.916 2.197 1.00 0.00 C ATOM 36 C ILE A 3 -0.981 -4.226 1.114 1.00 0.00 C ATOM 37 O ILE A 3 -0.891 -3.003 0.957 1.00 0.00 O ATOM 38 CB ILE A 3 -0.826 -4.681 3.589 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.103 -5.190 4.709 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.187 -5.382 3.671 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.411 -4.930 6.113 1.00 0.00 C ATOM 0 H ILE A 3 1.342 -3.653 2.859 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.124 -5.994 2.043 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.983 -3.610 3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.252 -6.262 4.582 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.079 -4.717 4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.629 -5.205 4.651 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.847 -4.987 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.054 -6.453 3.521 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.302 -5.319 6.839 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.533 -3.857 6.263 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.372 -5.426 6.246 1.00 0.00 H new ATOM 53 N GLN A 4 -1.767 -4.984 0.377 1.00 0.00 N ATOM 54 CA GLN A 4 -2.515 -4.438 -0.757 1.00 0.00 C ATOM 55 C GLN A 4 -3.750 -3.641 -0.340 1.00 0.00 C ATOM 56 O GLN A 4 -4.525 -3.179 -1.179 1.00 0.00 O ATOM 57 CB GLN A 4 -2.839 -5.516 -1.786 1.00 0.00 C ATOM 58 CG GLN A 4 -1.598 -6.078 -2.462 1.00 0.00 C ATOM 59 CD GLN A 4 -1.917 -7.127 -3.493 1.00 0.00 C ATOM 60 OE1 GLN A 4 -1.989 -8.315 -3.184 1.00 0.00 O ATOM 61 NE2 GLN A 4 -2.107 -6.712 -4.720 1.00 0.00 N ATOM 0 H GLN A 4 -1.910 -5.981 0.536 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.856 -3.716 -1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.380 -6.327 -1.298 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.503 -5.101 -2.544 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.049 -5.265 -2.936 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.941 -6.507 -1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.039 -5.718 -4.938 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.323 -7.383 -5.458 1.00 0.00 H new ATOM 70 N GLY A 5 -3.906 -3.446 0.952 1.00 0.00 N ATOM 71 CA GLY A 5 -4.937 -2.578 1.466 1.00 0.00 C ATOM 72 C GLY A 5 -4.435 -1.160 1.443 1.00 0.00 C ATOM 73 O GLY A 5 -4.306 -0.508 2.477 1.00 0.00 O ATOM 0 H GLY A 5 -3.326 -3.882 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.841 -2.668 0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.202 -2.868 2.483 1.00 0.00 H new ATOM 77 N CYS A 6 -4.102 -0.720 0.265 1.00 0.00 N ATOM 78 CA CYS A 6 -3.528 0.564 0.042 1.00 0.00 C ATOM 79 C CYS A 6 -3.861 1.026 -1.360 1.00 0.00 C ATOM 80 O CYS A 6 -3.324 0.509 -2.340 1.00 0.00 O ATOM 81 CB CYS A 6 -2.003 0.479 0.233 1.00 0.00 C ATOM 82 SG CYS A 6 -1.082 2.019 -0.128 1.00 0.00 S ATOM 0 H CYS A 6 -4.228 -1.264 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.933 1.283 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.798 0.186 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.617 -0.314 -0.407 1.00 0.00 H new ATOM 87 N THR A 7 -4.795 1.928 -1.457 1.00 0.00 N ATOM 88 CA THR A 7 -5.158 2.509 -2.714 1.00 0.00 C ATOM 89 C THR A 7 -4.199 3.664 -2.998 1.00 0.00 C ATOM 90 O THR A 7 -3.709 4.322 -2.056 1.00 0.00 O ATOM 91 CB THR A 7 -6.593 3.051 -2.634 1.00 0.00 C ATOM 92 OG1 THR A 7 -7.442 2.047 -2.053 1.00 0.00 O ATOM 93 CG2 THR A 7 -7.135 3.406 -4.015 1.00 0.00 C ATOM 0 H THR A 7 -5.327 2.282 -0.662 1.00 0.00 H new ATOM 0 HA THR A 7 -5.102 1.762 -3.505 1.00 0.00 H new ATOM 0 HB THR A 7 -6.580 3.954 -2.024 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.360 2.387 -1.997 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.152 3.786 -3.920 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.503 4.170 -4.469 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.138 2.516 -4.645 1.00 0.00 H new ATOM 101 N LEU A 8 -3.915 3.899 -4.247 1.00 0.00 N ATOM 102 CA LEU A 8 -3.033 4.965 -4.636 1.00 0.00 C ATOM 103 C LEU A 8 -3.839 6.032 -5.337 1.00 0.00 C ATOM 104 O LEU A 8 -4.790 5.728 -6.064 1.00 0.00 O ATOM 105 CB LEU A 8 -1.878 4.475 -5.545 1.00 0.00 C ATOM 106 CG LEU A 8 -0.838 3.493 -4.942 1.00 0.00 C ATOM 107 CD1 LEU A 8 -0.260 4.019 -3.636 1.00 0.00 C ATOM 108 CD2 LEU A 8 -1.393 2.081 -4.779 1.00 0.00 C ATOM 0 H LEU A 8 -4.288 3.357 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.570 5.370 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.321 3.996 -6.418 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.339 5.353 -5.902 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.022 3.427 -5.661 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.464 3.304 -3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.234 4.974 -3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.063 4.156 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.625 1.435 -4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.257 2.104 -4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.694 1.694 -5.752 1.00 0.00 H new ATOM 120 N SER A 9 -3.525 7.262 -5.077 1.00 0.00 N ATOM 121 CA SER A 9 -4.211 8.370 -5.681 1.00 0.00 C ATOM 122 C SER A 9 -3.216 9.509 -5.937 1.00 0.00 C ATOM 123 O SER A 9 -2.703 9.663 -7.050 1.00 0.00 O ATOM 124 CB SER A 9 -5.395 8.808 -4.786 1.00 0.00 C ATOM 125 OG SER A 9 -6.291 7.708 -4.569 1.00 0.00 O ATOM 0 H SER A 9 -2.780 7.532 -4.435 1.00 0.00 H new ATOM 0 HA SER A 9 -4.629 8.076 -6.644 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.021 9.175 -3.830 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.929 9.633 -5.257 1.00 0.00 H new ATOM 0 HG SER A 9 -7.034 7.999 -4.000 1.00 0.00 H new HETATM 131 N NH2 A 10 -2.903 10.266 -4.911 1.00 0.00 N TER 134 NH2 A 10