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= -0.0554 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.029 4.899 1.863 1.00 0.00 N ATOM 11 CA CYS A 2 1.250 3.685 2.093 1.00 0.00 C ATOM 12 C CYS A 2 0.892 3.024 0.764 1.00 0.00 C ATOM 13 O CYS A 2 0.632 1.824 0.700 1.00 0.00 O ATOM 14 CB CYS A 2 -0.024 4.002 2.883 1.00 0.00 C ATOM 15 SG CYS A 2 -0.482 2.733 4.115 1.00 0.00 S ATOM 0 HA CYS A 2 1.858 2.994 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.107 4.956 3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.850 4.126 2.183 1.00 0.00 H new ATOM 20 N CYS A 3 0.908 3.810 -0.304 1.00 0.00 N ATOM 21 CA CYS A 3 0.608 3.299 -1.632 1.00 0.00 C ATOM 22 C CYS A 3 1.808 2.557 -2.204 1.00 0.00 C ATOM 23 O CYS A 3 1.655 1.609 -2.972 1.00 0.00 O ATOM 24 CB CYS A 3 0.200 4.444 -2.566 1.00 0.00 C ATOM 25 SG CYS A 3 -0.346 3.903 -4.221 1.00 0.00 S ATOM 0 H CYS A 3 1.126 4.806 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.225 2.600 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.605 5.010 -2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.044 5.124 -2.679 1.00 0.00 H new ATOM 30 N SER A 4 3.004 2.998 -1.829 1.00 0.00 N ATOM 31 CA SER A 4 4.233 2.403 -2.335 1.00 0.00 C ATOM 32 C SER A 4 4.623 1.145 -1.556 1.00 0.00 C ATOM 33 O SER A 4 5.669 0.549 -1.809 1.00 0.00 O ATOM 34 CB SER A 4 5.369 3.423 -2.272 1.00 0.00 C ATOM 35 OG SER A 4 4.983 4.652 -2.871 1.00 0.00 O ATOM 0 H SER A 4 3.147 3.767 -1.175 1.00 0.00 H new ATOM 0 HA SER A 4 4.055 2.110 -3.370 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.652 3.594 -1.233 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.247 3.026 -2.781 1.00 0.00 H new ATOM 0 HG SER A 4 5.725 5.290 -2.817 1.00 0.00 H new ATOM 41 N THR A 5 3.773 0.721 -0.629 1.00 0.00 N ATOM 42 CA THR A 5 4.039 -0.492 0.129 1.00 0.00 C ATOM 43 C THR A 5 2.934 -1.518 -0.118 1.00 0.00 C ATOM 44 O THR A 5 1.751 -1.223 0.054 1.00 0.00 O ATOM 45 CB THR A 5 4.200 -0.173 1.627 1.00 0.00 C ATOM 46 OG1 THR A 5 4.485 -1.342 2.371 1.00 0.00 O ATOM 47 CG2 THR A 5 2.993 0.480 2.259 1.00 0.00 C ATOM 0 H THR A 5 2.903 1.194 -0.387 1.00 0.00 H new ATOM 0 HA THR A 5 4.979 -0.925 -0.211 1.00 0.00 H new ATOM 0 HB THR A 5 5.027 0.536 1.661 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.584 -1.111 3.318 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.192 0.670 3.314 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.783 1.423 1.754 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.131 -0.181 2.166 1.00 0.00 H new ATOM 55 N PRO A 6 3.311 -2.700 -0.647 1.00 0.00 N ATOM 56 CA PRO A 6 2.365 -3.752 -1.047 1.00 0.00 C ATOM 57 C PRO A 6 1.258 -4.046 -0.018 1.00 0.00 C ATOM 58 O PRO A 6 0.093 -4.128 -0.396 1.00 0.00 O ATOM 59 CB PRO A 6 3.264 -4.971 -1.247 1.00 0.00 C ATOM 60 CG PRO A 6 4.578 -4.407 -1.664 1.00 0.00 C ATOM 61 CD PRO A 6 4.700 -3.057 -0.999 1.00 0.00 C ATOM 0 HA PRO A 6 1.804 -3.453 -1.932 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.355 -5.551 -0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.861 -5.640 -2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.394 -5.063 -1.362 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.631 -4.311 -2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.335 -3.105 -0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.143 -2.321 -1.670 1.00 0.00 H new ATOM 69 N PRO A 7 1.588 -4.275 1.284 1.00 0.00 N ATOM 70 CA PRO A 7 0.577 -4.630 2.299 1.00 0.00 C ATOM 71 C PRO A 7 -0.508 -3.568 2.482 1.00 0.00 C ATOM 72 O PRO A 7 -1.600 -3.865 2.961 1.00 0.00 O ATOM 73 CB PRO A 7 1.386 -4.784 3.594 1.00 0.00 C ATOM 74 CG PRO A 7 2.697 -4.130 3.329 1.00 0.00 C ATOM 75 CD PRO A 7 2.947 -4.287 1.861 1.00 0.00 C ATOM 0 HA PRO A 7 0.036 -5.528 2.002 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.875 -4.312 4.433 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.517 -5.835 3.851 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.672 -3.077 3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.491 -4.597 3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.559 -3.475 1.468 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.471 -5.217 1.639 1.00 0.00 H new ATOM 83 N CYS A 8 -0.215 -2.337 2.091 1.00 0.00 N ATOM 84 CA CYS A 8 -1.177 -1.255 2.229 1.00 0.00 C ATOM 85 C CYS A 8 -1.761 -0.891 0.875 1.00 0.00 C ATOM 86 O CYS A 8 -2.896 -0.428 0.779 1.00 0.00 O ATOM 87 CB CYS A 8 -0.515 -0.037 2.875 1.00 0.00 C ATOM 88 SG CYS A 8 -1.615 1.403 3.082 1.00 0.00 S ATOM 0 H CYS A 8 0.677 -2.063 1.678 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.989 -1.589 2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.128 -0.326 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.341 0.260 2.268 1.00 0.00 H new ATOM 93 N ALA A 9 -1.012 -1.177 -0.178 1.00 0.00 N ATOM 94 CA ALA A 9 -1.477 -0.937 -1.534 1.00 0.00 C ATOM 95 C ALA A 9 -2.627 -1.874 -1.888 1.00 0.00 C ATOM 96 O ALA A 9 -3.423 -1.576 -2.775 1.00 0.00 O ATOM 97 CB ALA A 9 -0.332 -1.099 -2.514 1.00 0.00 C ATOM 0 H ALA A 9 -0.076 -1.577 -0.119 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.848 0.086 -1.597 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.691 -0.917 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.456 -0.385 -2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.064 -2.112 -2.446 1.00 0.00 H new ATOM 103 N VAL A 10 -2.751 -2.963 -1.132 1.00 0.00 N ATOM 104 CA VAL A 10 -3.851 -3.901 -1.319 1.00 0.00 C ATOM 105 C VAL A 10 -5.178 -3.241 -0.966 1.00 0.00 C ATOM 106 O VAL A 10 -6.183 -3.441 -1.652 1.00 0.00 O ATOM 107 CB VAL A 10 -3.661 -5.176 -0.464 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.852 -6.112 -0.602 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.385 -5.896 -0.862 1.00 0.00 C ATOM 0 H VAL A 10 -2.103 -3.216 -0.386 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.858 -4.192 -2.370 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.586 -4.870 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.690 -6.999 0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.756 -5.602 -0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.964 -6.406 -1.645 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.266 -6.791 -0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.440 -6.179 -1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.532 -5.236 -0.708 1.00 0.00 H new ATOM 119 N LEU A 11 -5.159 -2.415 0.074 1.00 0.00 N ATOM 120 CA LEU A 11 -6.343 -1.679 0.499 1.00 0.00 C ATOM 121 C LEU A 11 -6.862 -0.805 -0.633 1.00 0.00 C ATOM 122 O LEU A 11 -7.930 -1.038 -1.201 1.00 0.00 O ATOM 123 CB LEU A 11 -6.012 -0.795 1.691 1.00 0.00 C ATOM 124 CG LEU A 11 -5.455 -1.563 2.868 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.786 -0.632 3.865 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.549 -2.372 3.544 1.00 0.00 C ATOM 0 H LEU A 11 -4.330 -2.238 0.642 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.109 -2.402 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.289 -0.039 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.913 -0.267 2.004 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.698 -2.250 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.395 -1.213 4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.967 -0.103 3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.515 0.090 4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.129 -2.918 4.389 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.331 -1.701 3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.973 -3.078 2.830 1.00 0.00 H new ATOM 138 N TYR A 12 -6.045 0.186 -0.946 1.00 0.00 N ATOM 139 CA TYR A 12 -6.289 1.160 -2.003 1.00 0.00 C ATOM 140 C TYR A 12 -5.197 2.204 -1.877 1.00 0.00 C ATOM 141 O TYR A 12 -5.463 3.356 -1.520 1.00 0.00 O ATOM 142 CB TYR A 12 -7.673 1.811 -1.871 1.00 0.00 C ATOM 143 CG TYR A 12 -8.048 2.708 -3.032 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.815 2.319 -4.346 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.634 3.946 -2.811 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.157 3.140 -5.405 1.00 0.00 C ATOM 147 CE2 TYR A 12 -8.978 4.770 -3.862 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.738 4.365 -5.156 1.00 0.00 C ATOM 149 OH TYR A 12 -9.082 5.191 -6.205 1.00 0.00 O ATOM 0 H TYR A 12 -5.164 0.342 -0.457 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.274 0.675 -2.979 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.424 1.027 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.702 2.395 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.359 1.360 -4.543 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.824 4.270 -1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.970 2.823 -6.421 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.434 5.730 -3.671 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.481 6.015 -5.855 1.00 0.00 H new ATOM 159 N CYS A 13 -3.962 1.702 -1.880 1.00 0.00 N ATOM 160 CA CYS A 13 -2.803 2.486 -1.485 1.00 0.00 C ATOM 161 C CYS A 13 -2.859 2.762 0.014 1.00 0.00 C ATOM 162 O CYS A 13 -2.193 3.665 0.514 1.00 0.00 O ATOM 163 CB CYS A 13 -2.711 3.797 -2.274 1.00 0.00 C ATOM 164 SG CYS A 13 -2.346 3.568 -4.045 1.00 0.00 S ATOM 0 H CYS A 13 -3.743 0.745 -2.156 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.906 1.910 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.653 4.337 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.936 4.423 -1.831 1.00 0.00 H new