USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 1 CYS N :NH3+ -144:sc= 0.344 (180deg=0.0445) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.121 16.784 -10.042 1.00 0.00 N ATOM 2 CA CYS A 1 4.931 18.001 -10.259 1.00 0.00 C ATOM 3 C CYS A 1 5.848 17.848 -11.498 1.00 0.00 C ATOM 4 O CYS A 1 6.638 16.902 -11.595 1.00 0.00 O ATOM 5 CB CYS A 1 5.747 18.352 -8.999 1.00 0.00 C ATOM 6 SG CYS A 1 6.724 16.952 -8.410 1.00 0.00 S ATOM 0 H1 CYS A 1 3.179 17.052 -9.691 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.022 16.268 -10.940 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.591 16.174 -9.343 1.00 0.00 H new ATOM 0 HA CYS A 1 4.248 18.828 -10.455 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.410 19.189 -9.218 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.071 18.679 -8.209 1.00 0.00 H new ATOM 13 N ALA A 2 5.767 18.827 -12.419 1.00 0.00 N ATOM 14 CA ALA A 2 6.693 18.928 -13.581 1.00 0.00 C ATOM 15 C ALA A 2 8.108 19.537 -13.315 1.00 0.00 C ATOM 16 O ALA A 2 8.996 19.332 -14.149 1.00 0.00 O ATOM 17 CB ALA A 2 5.971 19.735 -14.679 1.00 0.00 C ATOM 0 H ALA A 2 5.067 19.568 -12.387 1.00 0.00 H new ATOM 0 HA ALA A 2 6.918 17.901 -13.871 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.622 19.829 -15.548 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.054 19.220 -14.966 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.726 20.727 -14.300 1.00 0.00 H new ATOM 23 N ASN A 3 8.334 20.275 -12.204 1.00 0.00 N ATOM 24 CA ASN A 3 9.619 20.988 -11.941 1.00 0.00 C ATOM 25 C ASN A 3 10.825 20.052 -11.565 1.00 0.00 C ATOM 26 O ASN A 3 10.590 18.947 -11.062 1.00 0.00 O ATOM 27 CB ASN A 3 9.389 22.127 -10.910 1.00 0.00 C ATOM 28 CG ASN A 3 9.053 21.733 -9.453 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.935 21.400 -8.663 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.786 21.774 -9.072 1.00 0.00 N ATOM 0 H ASN A 3 7.641 20.397 -11.466 1.00 0.00 H new ATOM 0 HA ASN A 3 9.934 21.430 -12.886 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.287 22.745 -10.890 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.579 22.754 -11.281 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.533 21.528 -8.115 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.063 22.052 -9.735 1.00 0.00 H new ATOM 37 N PRO A 4 12.116 20.441 -11.792 1.00 0.00 N ATOM 38 CA PRO A 4 13.283 19.540 -11.622 1.00 0.00 C ATOM 39 C PRO A 4 13.729 19.251 -10.154 1.00 0.00 C ATOM 40 O PRO A 4 14.012 18.089 -9.847 1.00 0.00 O ATOM 41 CB PRO A 4 14.317 20.260 -12.507 1.00 0.00 C ATOM 42 CG PRO A 4 14.034 21.746 -12.404 1.00 0.00 C ATOM 43 CD PRO A 4 12.511 21.760 -12.329 1.00 0.00 C ATOM 0 HA PRO A 4 13.085 18.508 -11.913 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.331 20.037 -12.174 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.240 19.924 -13.541 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.492 22.191 -11.521 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.407 22.296 -13.268 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.160 22.565 -11.683 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.074 21.927 -13.313 1.00 0.00 H new ATOM 51 N ALA A 5 13.752 20.263 -9.259 1.00 0.00 N ATOM 52 CA ALA A 5 13.932 20.049 -7.800 1.00 0.00 C ATOM 53 C ALA A 5 12.545 19.969 -7.087 1.00 0.00 C ATOM 54 O ALA A 5 12.124 20.908 -6.402 1.00 0.00 O ATOM 55 CB ALA A 5 14.837 21.177 -7.263 1.00 0.00 C ATOM 0 H ALA A 5 13.648 21.243 -9.521 1.00 0.00 H new ATOM 0 HA ALA A 5 14.421 19.096 -7.595 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.986 21.045 -6.191 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.801 21.143 -7.771 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.364 22.142 -7.447 1.00 0.00 H new ATOM 61 N CYS A 6 11.842 18.828 -7.256 1.00 0.00 N ATOM 62 CA CYS A 6 10.511 18.584 -6.639 1.00 0.00 C ATOM 63 C CYS A 6 10.646 17.781 -5.312 1.00 0.00 C ATOM 64 O CYS A 6 10.395 18.354 -4.246 1.00 0.00 O ATOM 65 CB CYS A 6 9.580 17.940 -7.693 1.00 0.00 C ATOM 66 SG CYS A 6 7.969 17.568 -6.973 1.00 0.00 S ATOM 0 H CYS A 6 12.177 18.049 -7.822 1.00 0.00 H new ATOM 0 HA CYS A 6 10.046 19.524 -6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.459 18.615 -8.540 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.033 17.026 -8.076 1.00 0.00 H new ATOM 71 N GLY A 7 11.036 16.491 -5.362 1.00 0.00 N ATOM 72 CA GLY A 7 11.191 15.661 -4.150 1.00 0.00 C ATOM 73 C GLY A 7 11.752 14.245 -4.428 1.00 0.00 C ATOM 74 O GLY A 7 12.054 13.869 -5.567 1.00 0.00 O ATOM 0 H GLY A 7 11.250 16.001 -6.231 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.854 16.173 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.222 15.568 -3.659 1.00 0.00 H new ATOM 78 N ARG A 8 11.893 13.461 -3.344 1.00 0.00 N ATOM 79 CA ARG A 8 12.407 12.067 -3.408 1.00 0.00 C ATOM 80 C ARG A 8 11.656 11.259 -2.314 1.00 0.00 C ATOM 81 O ARG A 8 11.935 11.405 -1.118 1.00 0.00 O ATOM 82 CB ARG A 8 13.954 12.053 -3.239 1.00 0.00 C ATOM 83 CG ARG A 8 14.611 10.674 -3.466 1.00 0.00 C ATOM 84 CD ARG A 8 16.143 10.714 -3.324 1.00 0.00 C ATOM 85 NE ARG A 8 16.731 9.371 -3.550 1.00 0.00 N ATOM 86 CZ ARG A 8 18.049 9.097 -3.489 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.987 10.003 -3.219 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.435 7.854 -3.712 1.00 0.00 N ATOM 0 H ARG A 8 11.657 13.767 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 8 12.220 11.605 -4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.389 12.768 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.200 12.398 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.203 9.960 -2.751 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.352 10.312 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.560 11.423 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.411 11.070 -2.329 1.00 0.00 H new ATOM 0 HE ARG A 8 16.095 8.603 -3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.724 10.973 -3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.969 9.727 -3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.743 7.135 -3.923 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.425 7.613 -3.673 1.00 0.00 H new ATOM 102 N HIS A 9 10.692 10.424 -2.745 1.00 0.00 N ATOM 103 CA HIS A 9 9.834 9.621 -1.827 1.00 0.00 C ATOM 104 C HIS A 9 9.715 8.170 -2.376 1.00 0.00 C ATOM 105 O HIS A 9 10.308 7.261 -1.785 1.00 0.00 O ATOM 106 CB HIS A 9 8.458 10.303 -1.561 1.00 0.00 C ATOM 107 CG HIS A 9 8.505 11.584 -0.721 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.641 11.616 0.661 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.455 12.898 -1.230 1.00 0.00 C ATOM 110 CE1 HIS A 9 8.670 12.970 0.868 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.562 13.819 -0.202 1.00 0.00 N ATOM 0 H HIS A 9 10.480 10.281 -3.732 1.00 0.00 H new ATOM 0 HA HIS A 9 10.306 9.568 -0.846 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.997 10.536 -2.521 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.808 9.585 -1.061 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.348 13.150 -2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.777 13.365 1.867 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.561 14.839 -0.232 1.00 0.00 H new ATOM 120 N TYR A 10 8.976 7.945 -3.485 1.00 0.00 N ATOM 121 CA TYR A 10 8.785 6.596 -4.078 1.00 0.00 C ATOM 122 C TYR A 10 9.903 6.301 -5.123 1.00 0.00 C ATOM 123 O TYR A 10 10.104 7.068 -6.072 1.00 0.00 O ATOM 124 CB TYR A 10 7.358 6.523 -4.696 1.00 0.00 C ATOM 125 CG TYR A 10 6.970 5.148 -5.276 1.00 0.00 C ATOM 126 CD1 TYR A 10 6.606 4.097 -4.427 1.00 0.00 C ATOM 127 CD2 TYR A 10 7.033 4.925 -6.656 1.00 0.00 C ATOM 128 CE1 TYR A 10 6.315 2.839 -4.952 1.00 0.00 C ATOM 129 CE2 TYR A 10 6.741 3.667 -7.179 1.00 0.00 C ATOM 130 CZ TYR A 10 6.383 2.624 -6.328 1.00 0.00 C ATOM 131 OH TYR A 10 6.110 1.383 -6.843 1.00 0.00 O ATOM 0 H TYR A 10 8.496 8.687 -3.994 1.00 0.00 H new ATOM 0 HA TYR A 10 8.866 5.826 -3.311 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.632 6.796 -3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.282 7.269 -5.487 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.550 4.261 -3.361 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.309 5.732 -7.319 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.037 2.030 -4.293 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.792 3.500 -8.245 1.00 0.00 H new ATOM 0 HH TYR A 10 6.202 1.406 -7.818 1.00 0.00 H new ATOM 141 N SER A 11 10.565 5.141 -4.959 1.00 0.00 N ATOM 142 CA SER A 11 11.503 4.591 -5.972 1.00 0.00 C ATOM 143 C SER A 11 10.743 3.674 -6.976 1.00 0.00 C ATOM 144 O SER A 11 10.538 4.056 -8.128 1.00 0.00 O ATOM 145 CB SER A 11 12.699 3.925 -5.250 1.00 0.00 C ATOM 146 OG SER A 11 13.676 3.490 -6.189 1.00 0.00 O ATOM 0 H SER A 11 10.470 4.557 -4.128 1.00 0.00 H new ATOM 0 HA SER A 11 11.926 5.384 -6.588 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.148 4.632 -4.552 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.349 3.076 -4.663 1.00 0.00 H new ATOM 0 HG SER A 11 14.425 3.073 -5.713 1.00 0.00 H new