USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 9 ASN : amide:sc= -0.799 K(o=-0.8,f=-1.8) USER MOD Single : A 13 THR OG1 : rot -75:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -1.308 -2.652 -2.981 1.00 0.00 N ATOM 42 CA CYS A 4 -0.893 -1.783 -1.843 1.00 0.00 C ATOM 43 C CYS A 4 -0.767 -0.328 -2.305 1.00 0.00 C ATOM 44 O CYS A 4 0.222 0.330 -2.052 1.00 0.00 O ATOM 45 CB CYS A 4 0.469 -2.326 -1.402 1.00 0.00 C ATOM 46 SG CYS A 4 1.618 -2.289 -2.800 1.00 0.00 S ATOM 0 HA CYS A 4 -1.619 -1.796 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.861 -1.728 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.363 -3.346 -1.032 1.00 0.00 H new ATOM 51 N GLU A 5 -1.764 0.179 -2.978 1.00 0.00 N ATOM 52 CA GLU A 5 -1.701 1.592 -3.453 1.00 0.00 C ATOM 53 C GLU A 5 -2.490 2.496 -2.512 1.00 0.00 C ATOM 54 O GLU A 5 -2.879 3.593 -2.861 1.00 0.00 O ATOM 55 CB GLU A 5 -2.341 1.573 -4.838 1.00 0.00 C ATOM 56 CG GLU A 5 -1.959 2.848 -5.593 1.00 0.00 C ATOM 57 CD GLU A 5 -2.184 2.641 -7.092 1.00 0.00 C ATOM 58 OE1 GLU A 5 -1.994 1.526 -7.552 1.00 0.00 O ATOM 59 OE2 GLU A 5 -2.542 3.599 -7.757 1.00 0.00 O ATOM 0 H GLU A 5 -2.619 -0.323 -3.220 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.681 1.974 -3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.008 0.696 -5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.425 1.501 -4.749 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.557 3.687 -5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.915 3.097 -5.402 1.00 0.00 H new ATOM 66 N LEU A 6 -2.727 2.036 -1.321 1.00 0.00 N ATOM 67 CA LEU A 6 -3.493 2.855 -0.339 1.00 0.00 C ATOM 68 C LEU A 6 -3.302 2.300 1.076 1.00 0.00 C ATOM 69 O LEU A 6 -4.240 1.864 1.713 1.00 0.00 O ATOM 70 CB LEU A 6 -4.954 2.728 -0.772 1.00 0.00 C ATOM 71 CG LEU A 6 -5.432 4.060 -1.355 1.00 0.00 C ATOM 72 CD1 LEU A 6 -6.842 3.893 -1.923 1.00 0.00 C ATOM 73 CD2 LEU A 6 -5.450 5.121 -0.252 1.00 0.00 C ATOM 0 H LEU A 6 -2.423 1.124 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.162 3.893 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.057 1.936 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.574 2.449 0.080 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.755 4.372 -2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.182 4.842 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.831 3.137 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.520 3.581 -1.128 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.790 6.070 -0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.127 4.808 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.445 5.241 0.154 1.00 0.00 H new ATOM 85 N CYS A 7 -2.094 2.311 1.569 1.00 0.00 N ATOM 86 CA CYS A 7 -1.844 1.783 2.942 1.00 0.00 C ATOM 87 C CYS A 7 -0.778 2.627 3.646 1.00 0.00 C ATOM 88 O CYS A 7 -0.466 3.725 3.230 1.00 0.00 O ATOM 89 CB CYS A 7 -1.347 0.353 2.731 1.00 0.00 C ATOM 90 SG CYS A 7 0.145 0.376 1.708 1.00 0.00 S ATOM 0 H CYS A 7 -1.269 2.662 1.082 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.736 1.815 3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.134 -0.115 3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.121 -0.245 2.250 1.00 0.00 H new ATOM 95 N VAL A 8 -0.217 2.125 4.713 1.00 0.00 N ATOM 96 CA VAL A 8 0.826 2.901 5.441 1.00 0.00 C ATOM 97 C VAL A 8 2.215 2.593 4.872 1.00 0.00 C ATOM 98 O VAL A 8 3.120 2.219 5.592 1.00 0.00 O ATOM 99 CB VAL A 8 0.729 2.435 6.894 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.533 3.383 7.787 1.00 0.00 C ATOM 101 CG2 VAL A 8 -0.737 2.437 7.336 1.00 0.00 C ATOM 0 H VAL A 8 -0.436 1.212 5.111 1.00 0.00 H new ATOM 0 HA VAL A 8 0.676 3.976 5.346 1.00 0.00 H new ATOM 0 HB VAL A 8 1.131 1.425 6.979 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.465 3.052 8.823 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.577 3.381 7.473 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.131 4.392 7.701 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.805 2.105 8.372 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.141 3.446 7.251 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.310 1.762 6.700 1.00 0.00 H new ATOM 111 N ASN A 9 2.392 2.746 3.589 1.00 0.00 N ATOM 112 CA ASN A 9 3.726 2.460 2.985 1.00 0.00 C ATOM 113 C ASN A 9 3.673 2.646 1.466 1.00 0.00 C ATOM 114 O ASN A 9 2.637 2.938 0.902 1.00 0.00 O ATOM 115 CB ASN A 9 4.019 1.001 3.336 1.00 0.00 C ATOM 116 CG ASN A 9 5.415 0.899 3.953 1.00 0.00 C ATOM 117 OD1 ASN A 9 6.408 1.012 3.261 1.00 0.00 O ATOM 118 ND2 ASN A 9 5.535 0.688 5.235 1.00 0.00 N ATOM 0 H ASN A 9 1.674 3.055 2.934 1.00 0.00 H new ATOM 0 HA ASN A 9 4.498 3.132 3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.272 0.626 4.035 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.958 0.381 2.442 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.462 0.618 5.656 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.702 0.593 5.816 1.00 0.00 H new ATOM 125 N VAL A 10 4.784 2.478 0.800 1.00 0.00 N ATOM 126 CA VAL A 10 4.799 2.647 -0.682 1.00 0.00 C ATOM 127 C VAL A 10 5.626 1.535 -1.333 1.00 0.00 C ATOM 128 O VAL A 10 6.251 1.733 -2.357 1.00 0.00 O ATOM 129 CB VAL A 10 5.449 4.010 -0.917 1.00 0.00 C ATOM 130 CG1 VAL A 10 6.951 3.915 -0.642 1.00 0.00 C ATOM 131 CG2 VAL A 10 5.223 4.438 -2.369 1.00 0.00 C ATOM 0 H VAL A 10 5.681 2.231 1.218 1.00 0.00 H new ATOM 0 HA VAL A 10 3.800 2.592 -1.115 1.00 0.00 H new ATOM 0 HB VAL A 10 5.004 4.745 -0.247 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.414 4.887 -0.810 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.113 3.610 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.398 3.180 -1.312 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.686 5.410 -2.538 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.669 3.702 -3.039 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.153 4.507 -2.566 1.00 0.00 H new ATOM 141 N ALA A 11 5.636 0.369 -0.750 1.00 0.00 N ATOM 142 CA ALA A 11 6.421 -0.754 -1.339 1.00 0.00 C ATOM 143 C ALA A 11 5.705 -2.082 -1.092 1.00 0.00 C ATOM 144 O ALA A 11 6.316 -3.131 -1.039 1.00 0.00 O ATOM 145 CB ALA A 11 7.763 -0.726 -0.609 1.00 0.00 C ATOM 0 H ALA A 11 5.135 0.144 0.109 1.00 0.00 H new ATOM 0 HA ALA A 11 6.542 -0.652 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.400 -1.526 -0.987 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.249 0.235 -0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.599 -0.868 0.459 1.00 0.00 H new ATOM 151 N CYS A 12 4.413 -2.040 -0.938 1.00 0.00 N ATOM 152 CA CYS A 12 3.648 -3.296 -0.691 1.00 0.00 C ATOM 153 C CYS A 12 4.200 -4.013 0.544 1.00 0.00 C ATOM 154 O CYS A 12 4.115 -5.220 0.665 1.00 0.00 O ATOM 155 CB CYS A 12 3.858 -4.141 -1.947 1.00 0.00 C ATOM 156 SG CYS A 12 2.325 -4.179 -2.911 1.00 0.00 S ATOM 0 H CYS A 12 3.851 -1.190 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 12 2.591 -3.109 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.667 -3.725 -2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.153 -5.154 -1.672 1.00 0.00 H new ATOM 161 N THR A 13 4.760 -3.276 1.465 1.00 0.00 N ATOM 162 CA THR A 13 5.313 -3.906 2.698 1.00 0.00 C ATOM 163 C THR A 13 5.036 -3.006 3.904 1.00 0.00 C ATOM 164 O THR A 13 5.589 -1.931 4.029 1.00 0.00 O ATOM 165 CB THR A 13 6.818 -4.029 2.451 1.00 0.00 C ATOM 166 OG1 THR A 13 7.179 -3.249 1.319 1.00 0.00 O ATOM 167 CG2 THR A 13 7.177 -5.494 2.199 1.00 0.00 C ATOM 0 H THR A 13 4.858 -2.262 1.416 1.00 0.00 H new ATOM 0 HA THR A 13 4.863 -4.876 2.907 1.00 0.00 H new ATOM 0 HB THR A 13 7.359 -3.669 3.326 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.895 -3.709 0.501 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.249 -5.581 2.023 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.902 -6.091 3.069 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.636 -5.856 1.325 1.00 0.00 H new ATOM 175 N GLY A 14 4.175 -3.432 4.785 1.00 0.00 N ATOM 176 CA GLY A 14 3.850 -2.597 5.974 1.00 0.00 C ATOM 177 C GLY A 14 2.579 -1.800 5.680 1.00 0.00 C ATOM 178 O GLY A 14 2.476 -0.633 5.999 1.00 0.00 O ATOM 0 H GLY A 14 3.682 -4.323 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.706 -3.228 6.851 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.676 -1.922 6.199 1.00 0.00 H new ATOM 182 N CYS A 15 1.612 -2.427 5.069 1.00 0.00 N ATOM 183 CA CYS A 15 0.344 -1.717 4.744 1.00 0.00 C ATOM 184 C CYS A 15 -0.752 -2.116 5.731 1.00 0.00 C ATOM 185 O CYS A 15 -1.437 -3.103 5.551 1.00 0.00 O ATOM 186 CB CYS A 15 -0.018 -2.178 3.334 1.00 0.00 C ATOM 187 SG CYS A 15 1.070 -1.369 2.134 1.00 0.00 S ATOM 0 H CYS A 15 1.646 -3.405 4.780 1.00 0.00 H new ATOM 0 HA CYS A 15 0.451 -0.634 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.081 -3.261 3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.059 -1.937 3.117 1.00 0.00 H new ATOM 192 N LEU A 16 -0.922 -1.353 6.769 1.00 0.00 N ATOM 193 CA LEU A 16 -1.974 -1.681 7.774 1.00 0.00 C ATOM 194 C LEU A 16 -3.198 -0.783 7.568 1.00 0.00 C ATOM 195 O LEU A 16 -3.105 0.393 7.878 1.00 0.00 O ATOM 196 CB LEU A 16 -1.328 -1.402 9.131 1.00 0.00 C ATOM 197 CG LEU A 16 0.032 -2.100 9.202 1.00 0.00 C ATOM 198 CD1 LEU A 16 1.134 -1.051 9.355 1.00 0.00 C ATOM 199 CD2 LEU A 16 0.057 -3.046 10.404 1.00 0.00 C ATOM 200 OXT LEU A 16 -4.207 -1.288 7.106 1.00 0.00 O ATOM 0 H LEU A 16 -0.378 -0.513 6.969 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.317 -2.712 7.691 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.206 -0.328 9.274 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.974 -1.758 9.933 1.00 0.00 H new ATOM 0 HG LEU A 16 0.197 -2.670 8.288 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.104 -1.547 9.406 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.116 -0.376 8.499 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.969 -0.481 10.270 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.025 -3.544 10.455 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.107 -2.476 11.319 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.729 -3.793 10.296 1.00 0.00 H new