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+ 154:sc= 0.0175 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0503 X(o=-0.05,f=-0.13) USER MOD Single : A 7 THR OG1 : rot 38:sc= 0.0572 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.852 0.650 0.820 1.00 0.00 N ATOM 2 CA CYS A 1 2.809 -0.302 1.186 1.00 0.00 C ATOM 3 C CYS A 1 3.065 -1.684 0.587 1.00 0.00 C ATOM 4 O CYS A 1 3.104 -1.851 -0.642 1.00 0.00 O ATOM 5 CB CYS A 1 1.427 0.197 0.740 1.00 0.00 C ATOM 6 SG CYS A 1 0.839 1.721 1.575 1.00 0.00 S ATOM 0 H1 CYS A 1 3.465 1.615 0.844 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.641 0.577 1.494 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.195 0.438 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 1 2.829 -0.387 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.453 0.378 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.699 -0.596 0.912 1.00 0.00 H new ATOM 13 N TYR A 2 3.282 -2.663 1.450 1.00 0.00 N ATOM 14 CA TYR A 2 3.363 -4.057 1.039 1.00 0.00 C ATOM 15 C TYR A 2 1.974 -4.650 1.097 1.00 0.00 C ATOM 16 O TYR A 2 1.632 -5.567 0.339 1.00 0.00 O ATOM 17 CB TYR A 2 4.279 -4.877 1.955 1.00 0.00 C ATOM 18 CG TYR A 2 5.741 -4.517 1.910 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.531 -4.900 0.838 1.00 0.00 C ATOM 20 CD2 TYR A 2 6.339 -3.832 2.954 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.873 -4.610 0.808 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.680 -3.532 2.926 1.00 0.00 C ATOM 23 CZ TYR A 2 8.439 -3.924 1.853 1.00 0.00 C ATOM 24 OH TYR A 2 9.776 -3.649 1.835 1.00 0.00 O ATOM 0 H TYR A 2 3.407 -2.516 2.452 1.00 0.00 H new ATOM 0 HA TYR A 2 3.777 -4.090 0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.928 -4.767 2.981 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.175 -5.930 1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.084 -5.435 0.013 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.743 -3.529 3.802 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.478 -4.919 -0.031 1.00 0.00 H new ATOM 0 HE2 TYR A 2 8.133 -2.991 3.744 1.00 0.00 H new ATOM 0 HH TYR A 2 10.020 -3.157 2.647 1.00 0.00 H new ATOM 34 N ILE A 3 1.183 -4.144 2.032 1.00 0.00 N ATOM 35 CA ILE A 3 -0.196 -4.553 2.182 1.00 0.00 C ATOM 36 C ILE A 3 -0.988 -4.197 0.943 1.00 0.00 C ATOM 37 O ILE A 3 -0.720 -3.177 0.295 1.00 0.00 O ATOM 38 CB ILE A 3 -0.861 -3.921 3.418 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.746 -2.391 3.381 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.272 -4.506 4.701 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.398 -1.724 4.545 1.00 0.00 C ATOM 0 H ILE A 3 1.484 -3.439 2.705 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.194 -5.634 2.321 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.924 -4.163 3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.308 -2.113 3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.196 -2.021 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.754 -4.048 5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.440 -5.583 4.721 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.799 -4.305 4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.281 -0.644 4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.459 -1.974 4.560 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.932 -2.066 5.469 1.00 0.00 H new ATOM 53 N GLN A 4 -1.938 -5.024 0.602 1.00 0.00 N ATOM 54 CA GLN A 4 -2.726 -4.797 -0.592 1.00 0.00 C ATOM 55 C GLN A 4 -3.842 -3.819 -0.323 1.00 0.00 C ATOM 56 O GLN A 4 -4.448 -3.270 -1.238 1.00 0.00 O ATOM 57 CB GLN A 4 -3.233 -6.103 -1.184 1.00 0.00 C ATOM 58 CG GLN A 4 -2.117 -7.068 -1.585 1.00 0.00 C ATOM 59 CD GLN A 4 -1.175 -6.492 -2.627 1.00 0.00 C ATOM 60 OE1 GLN A 4 -1.404 -6.627 -3.825 1.00 0.00 O ATOM 61 NE2 GLN A 4 -0.101 -5.876 -2.196 1.00 0.00 N ATOM 0 H GLN A 4 -2.190 -5.861 1.128 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.077 -4.347 -1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.882 -6.593 -0.458 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.843 -5.882 -2.060 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.545 -7.340 -0.698 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.560 -7.985 -1.973 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.064 -5.779 -1.194 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.570 -5.494 -2.863 1.00 0.00 H new ATOM 70 N GLY A 5 -4.052 -3.555 0.944 1.00 0.00 N ATOM 71 CA GLY A 5 -5.034 -2.570 1.387 1.00 0.00 C ATOM 72 C GLY A 5 -4.459 -1.162 1.330 1.00 0.00 C ATOM 73 O GLY A 5 -4.673 -0.342 2.222 1.00 0.00 O ATOM 0 H GLY A 5 -3.551 -4.013 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.923 -2.629 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.348 -2.797 2.406 1.00 0.00 H new ATOM 77 N CYS A 6 -3.732 -0.919 0.280 1.00 0.00 N ATOM 78 CA CYS A 6 -3.058 0.310 -0.004 1.00 0.00 C ATOM 79 C CYS A 6 -2.479 0.162 -1.389 1.00 0.00 C ATOM 80 O CYS A 6 -1.343 -0.282 -1.568 1.00 0.00 O ATOM 81 CB CYS A 6 -1.942 0.589 1.025 1.00 0.00 C ATOM 82 SG CYS A 6 -0.969 2.110 0.726 1.00 0.00 S ATOM 0 H CYS A 6 -3.586 -1.620 -0.446 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.747 1.152 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.391 0.653 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.261 -0.262 1.038 1.00 0.00 H new ATOM 87 N THR A 7 -3.297 0.422 -2.364 1.00 0.00 N ATOM 88 CA THR A 7 -2.911 0.250 -3.727 1.00 0.00 C ATOM 89 C THR A 7 -2.154 1.461 -4.252 1.00 0.00 C ATOM 90 O THR A 7 -2.673 2.597 -4.246 1.00 0.00 O ATOM 91 CB THR A 7 -4.139 -0.081 -4.595 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.203 0.847 -4.302 1.00 0.00 O ATOM 93 CG2 THR A 7 -4.622 -1.497 -4.315 1.00 0.00 C ATOM 0 H THR A 7 -4.251 0.759 -2.234 1.00 0.00 H new ATOM 0 HA THR A 7 -2.224 -0.595 -3.783 1.00 0.00 H new ATOM 0 HB THR A 7 -3.855 -0.002 -5.644 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.827 1.740 -4.155 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.490 -1.715 -4.937 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.825 -2.205 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.897 -1.587 -3.264 1.00 0.00 H new ATOM 101 N LEU A 8 -0.929 1.214 -4.670 1.00 0.00 N ATOM 102 CA LEU A 8 -0.038 2.228 -5.193 1.00 0.00 C ATOM 103 C LEU A 8 -0.614 2.822 -6.460 1.00 0.00 C ATOM 104 O LEU A 8 -0.749 2.139 -7.480 1.00 0.00 O ATOM 105 CB LEU A 8 1.369 1.651 -5.471 1.00 0.00 C ATOM 106 CG LEU A 8 2.284 1.322 -4.263 1.00 0.00 C ATOM 107 CD1 LEU A 8 1.688 0.268 -3.340 1.00 0.00 C ATOM 108 CD2 LEU A 8 3.640 0.868 -4.765 1.00 0.00 C ATOM 0 H LEU A 8 -0.517 0.281 -4.655 1.00 0.00 H new ATOM 0 HA LEU A 8 0.061 3.010 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.244 0.737 -6.051 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.899 2.361 -6.105 1.00 0.00 H new ATOM 0 HG LEU A 8 2.385 2.233 -3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.373 0.079 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.735 0.624 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.528 -0.655 -3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.283 0.637 -3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.520 -0.022 -5.383 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.093 1.663 -5.358 1.00 0.00 H new ATOM 120 N SER A 9 -1.000 4.053 -6.377 1.00 0.00 N ATOM 121 CA SER A 9 -1.575 4.741 -7.484 1.00 0.00 C ATOM 122 C SER A 9 -0.512 5.607 -8.164 1.00 0.00 C ATOM 123 O SER A 9 0.022 5.239 -9.205 1.00 0.00 O ATOM 124 CB SER A 9 -2.761 5.572 -6.998 1.00 0.00 C ATOM 125 OG SER A 9 -3.660 4.753 -6.241 1.00 0.00 O ATOM 0 H SER A 9 -0.924 4.615 -5.529 1.00 0.00 H new ATOM 0 HA SER A 9 -1.941 4.029 -8.224 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.407 6.400 -6.384 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.283 6.007 -7.850 1.00 0.00 H new ATOM 0 HG SER A 9 -4.416 5.295 -5.933 1.00 0.00 H new HETATM 131 N NH2 A 10 -0.201 6.746 -7.579 1.00 0.00 N TER 134 NH2 A 10