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+ 139:sc= 0.0503 (180deg=0) USER MOD Single : A 4 SER OG : rot -120:sc= -1.25 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 -8.074 0.522 -3.623 1.00 0.00 N ATOM 2 CA GLY A 1 -6.702 0.955 -3.268 1.00 0.00 C ATOM 3 C GLY A 1 -5.672 0.272 -4.134 1.00 0.00 C ATOM 4 O GLY A 1 -5.894 -0.850 -4.581 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.630 0.384 -2.755 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.526 1.250 -4.212 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.030 -0.373 -4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.618 2.036 -3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.507 0.729 -2.220 1.00 0.00 H new ATOM 10 N CYS A 2 -4.558 0.945 -4.382 1.00 0.00 N ATOM 11 CA CYS A 2 -3.496 0.386 -5.206 1.00 0.00 C ATOM 12 C CYS A 2 -2.564 -0.463 -4.352 1.00 0.00 C ATOM 13 O CYS A 2 -2.744 -1.673 -4.233 1.00 0.00 O ATOM 14 CB CYS A 2 -2.725 1.511 -5.898 1.00 0.00 C ATOM 15 SG CYS A 2 -3.225 3.177 -5.354 1.00 0.00 S ATOM 0 H CYS A 2 -4.366 1.880 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.935 -0.253 -5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.660 1.380 -5.709 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.870 1.431 -6.975 1.00 0.00 H new ATOM 20 N CYS A 3 -1.584 0.182 -3.733 1.00 0.00 N ATOM 21 CA CYS A 3 -0.638 -0.513 -2.868 1.00 0.00 C ATOM 22 C CYS A 3 -1.225 -0.754 -1.487 1.00 0.00 C ATOM 23 O CYS A 3 -0.587 -0.498 -0.469 1.00 0.00 O ATOM 24 CB CYS A 3 0.672 0.265 -2.756 1.00 0.00 C ATOM 25 SG CYS A 3 1.951 -0.228 -3.952 1.00 0.00 S ATOM 0 H CYS A 3 -1.423 1.186 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.430 -1.481 -3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.461 1.326 -2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.068 0.140 -1.748 1.00 0.00 H new ATOM 30 N SER A 4 -2.433 -1.272 -1.471 1.00 0.00 N ATOM 31 CA SER A 4 -3.125 -1.584 -0.236 1.00 0.00 C ATOM 32 C SER A 4 -2.636 -2.918 0.315 1.00 0.00 C ATOM 33 O SER A 4 -2.856 -3.254 1.477 1.00 0.00 O ATOM 34 CB SER A 4 -4.631 -1.621 -0.487 1.00 0.00 C ATOM 35 OG SER A 4 -5.096 -0.359 -0.944 1.00 0.00 O ATOM 0 H SER A 4 -2.965 -1.490 -2.313 1.00 0.00 H new ATOM 0 HA SER A 4 -2.913 -0.811 0.503 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.863 -2.388 -1.226 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.151 -1.895 0.431 1.00 0.00 H new ATOM 0 HG SER A 4 -5.766 -0.011 -0.319 1.00 0.00 H new ATOM 41 N THR A 5 -1.968 -3.674 -0.541 1.00 0.00 N ATOM 42 CA THR A 5 -1.434 -4.967 -0.174 1.00 0.00 C ATOM 43 C THR A 5 0.079 -4.886 0.037 1.00 0.00 C ATOM 44 O THR A 5 0.805 -4.349 -0.805 1.00 0.00 O ATOM 45 CB THR A 5 -1.757 -6.004 -1.267 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.165 -5.986 -1.539 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.338 -7.408 -0.849 1.00 0.00 C ATOM 0 H THR A 5 -1.783 -3.405 -1.507 1.00 0.00 H new ATOM 0 HA THR A 5 -1.899 -5.278 0.762 1.00 0.00 H new ATOM 0 HB THR A 5 -1.196 -5.738 -2.163 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.372 -6.644 -2.235 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.581 -8.112 -1.644 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.264 -7.427 -0.663 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.868 -7.690 0.060 1.00 0.00 H new ATOM 55 N PRO A 6 0.573 -5.408 1.170 1.00 0.00 N ATOM 56 CA PRO A 6 2.003 -5.399 1.493 1.00 0.00 C ATOM 57 C PRO A 6 2.805 -6.310 0.560 1.00 0.00 C ATOM 58 O PRO A 6 2.236 -7.173 -0.108 1.00 0.00 O ATOM 59 CB PRO A 6 2.049 -5.926 2.933 1.00 0.00 C ATOM 60 CG PRO A 6 0.803 -6.725 3.086 1.00 0.00 C ATOM 61 CD PRO A 6 -0.229 -6.051 2.227 1.00 0.00 C ATOM 0 HA PRO A 6 2.445 -4.409 1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.935 -6.538 3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.085 -5.108 3.653 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.960 -7.757 2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.484 -6.755 4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.938 -6.768 1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.808 -5.321 2.793 1.00 0.00 H new ATOM 69 N PRO A 7 4.133 -6.127 0.485 1.00 0.00 N ATOM 70 CA PRO A 7 4.871 -5.132 1.242 1.00 0.00 C ATOM 71 C PRO A 7 5.224 -3.890 0.427 1.00 0.00 C ATOM 72 O PRO A 7 6.388 -3.650 0.110 1.00 0.00 O ATOM 73 CB PRO A 7 6.136 -5.911 1.605 1.00 0.00 C ATOM 74 CG PRO A 7 6.326 -6.902 0.486 1.00 0.00 C ATOM 75 CD PRO A 7 5.056 -6.903 -0.342 1.00 0.00 C ATOM 0 HA PRO A 7 4.304 -4.739 2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.996 -5.247 1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.025 -6.417 2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.184 -6.627 -0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.525 -7.897 0.884 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.209 -6.444 -1.319 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.689 -7.914 -0.519 1.00 0.00 H new ATOM 83 N CYS A 8 4.222 -3.095 0.100 1.00 0.00 N ATOM 84 CA CYS A 8 4.456 -1.878 -0.659 1.00 0.00 C ATOM 85 C CYS A 8 4.755 -0.732 0.280 1.00 0.00 C ATOM 86 O CYS A 8 4.425 -0.770 1.465 1.00 0.00 O ATOM 87 CB CYS A 8 3.266 -1.513 -1.537 1.00 0.00 C ATOM 88 SG CYS A 8 3.638 -0.270 -2.822 1.00 0.00 S ATOM 0 H CYS A 8 3.247 -3.266 0.345 1.00 0.00 H new ATOM 0 HA CYS A 8 5.311 -2.062 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.893 -2.417 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.463 -1.135 -0.903 1.00 0.00 H new ATOM 93 N ALA A 9 5.381 0.275 -0.273 1.00 0.00 N ATOM 94 CA ALA A 9 5.752 1.463 0.479 1.00 0.00 C ATOM 95 C ALA A 9 4.561 2.391 0.625 1.00 0.00 C ATOM 96 O ALA A 9 4.359 3.010 1.667 1.00 0.00 O ATOM 97 CB ALA A 9 6.908 2.178 -0.202 1.00 0.00 C ATOM 0 H ALA A 9 5.651 0.302 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 9 6.073 1.159 1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.175 3.065 0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.767 1.509 -0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.611 2.472 -1.209 1.00 0.00 H new ATOM 103 N VAL A 10 3.771 2.482 -0.432 1.00 0.00 N ATOM 104 CA VAL A 10 2.595 3.342 -0.425 1.00 0.00 C ATOM 105 C VAL A 10 1.377 2.570 0.056 1.00 0.00 C ATOM 106 O VAL A 10 0.397 2.427 -0.673 1.00 0.00 O ATOM 107 CB VAL A 10 2.284 3.930 -1.815 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.533 5.248 -1.682 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.553 4.106 -2.639 1.00 0.00 C ATOM 0 H VAL A 10 3.920 1.974 -1.304 1.00 0.00 H new ATOM 0 HA VAL A 10 2.820 4.165 0.253 1.00 0.00 H new ATOM 0 HB VAL A 10 1.645 3.223 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.322 5.648 -2.674 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.596 5.081 -1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.143 5.960 -1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.299 4.523 -3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.232 4.783 -2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.037 3.139 -2.773 1.00 0.00 H new ATOM 119 N LEU A 11 1.450 2.062 1.277 1.00 0.00 N ATOM 120 CA LEU A 11 0.359 1.294 1.858 1.00 0.00 C ATOM 121 C LEU A 11 -0.936 2.108 1.859 1.00 0.00 C ATOM 122 O LEU A 11 -2.035 1.560 1.765 1.00 0.00 O ATOM 123 CB LEU A 11 0.716 0.864 3.283 1.00 0.00 C ATOM 124 CG LEU A 11 -0.266 -0.112 3.937 1.00 0.00 C ATOM 125 CD1 LEU A 11 -0.310 -1.425 3.168 1.00 0.00 C ATOM 126 CD2 LEU A 11 0.114 -0.355 5.389 1.00 0.00 C ATOM 0 H LEU A 11 2.259 2.169 1.888 1.00 0.00 H new ATOM 0 HA LEU A 11 0.203 0.403 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.704 0.405 3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.787 1.755 3.907 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.261 0.332 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.013 -2.105 3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.630 -1.236 2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.682 -1.876 3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.594 -1.051 5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.118 -0.777 5.437 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.091 0.589 5.934 1.00 0.00 H new ATOM 138 N TYR A 12 -0.796 3.423 1.943 1.00 0.00 N ATOM 139 CA TYR A 12 -1.945 4.317 1.940 1.00 0.00 C ATOM 140 C TYR A 12 -2.171 4.873 0.539 1.00 0.00 C ATOM 141 O TYR A 12 -2.263 6.080 0.327 1.00 0.00 O ATOM 142 CB TYR A 12 -1.748 5.447 2.960 1.00 0.00 C ATOM 143 CG TYR A 12 -2.989 6.276 3.214 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.220 5.672 3.441 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.928 7.664 3.229 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.353 6.428 3.674 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.057 8.426 3.461 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.266 7.803 3.682 1.00 0.00 C ATOM 149 OH TYR A 12 -6.393 8.560 3.913 1.00 0.00 O ATOM 0 H TYR A 12 0.105 3.896 2.014 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.833 3.755 2.231 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.413 5.016 3.903 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.952 6.103 2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.292 4.594 3.435 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.982 8.156 3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.302 5.943 3.849 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.992 9.504 3.469 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.159 9.511 3.886 1.00 0.00 H new ATOM 159 N CYS A 13 -2.249 3.967 -0.414 1.00 0.00 N ATOM 160 CA CYS A 13 -2.457 4.336 -1.805 1.00 0.00 C ATOM 161 C CYS A 13 -3.944 4.333 -2.137 1.00 0.00 C ATOM 162 O CYS A 13 -4.534 3.280 -2.411 1.00 0.00 O ATOM 163 CB CYS A 13 -1.702 3.371 -2.722 1.00 0.00 C ATOM 164 SG CYS A 13 -1.565 3.922 -4.455 1.00 0.00 S ATOM 0 H CYS A 13 -2.171 2.963 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.071 5.343 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.699 3.220 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.203 2.403 -2.701 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.559 5.505 -2.100 1.00 0.00 N TER 172 NH2 A 14