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+ -143:sc= 0.299 (180deg=0.0473) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.55) 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 4.026 16.727 -10.037 1.00 0.00 N ATOM 2 CA CYS A 1 4.821 17.960 -10.217 1.00 0.00 C ATOM 3 C CYS A 1 5.794 17.836 -11.418 1.00 0.00 C ATOM 4 O CYS A 1 6.512 16.839 -11.566 1.00 0.00 O ATOM 5 CB CYS A 1 5.568 18.320 -8.919 1.00 0.00 C ATOM 6 SG CYS A 1 6.597 16.955 -8.338 1.00 0.00 S ATOM 0 H1 CYS A 1 3.061 16.976 -9.740 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.987 16.205 -10.935 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.469 16.131 -9.309 1.00 0.00 H new ATOM 0 HA CYS A 1 4.133 18.774 -10.444 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.191 19.198 -9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.847 18.586 -8.146 1.00 0.00 H new ATOM 13 N ALA A 2 5.823 18.887 -12.255 1.00 0.00 N ATOM 14 CA ALA A 2 6.710 18.959 -13.450 1.00 0.00 C ATOM 15 C ALA A 2 8.169 19.462 -13.219 1.00 0.00 C ATOM 16 O ALA A 2 9.048 19.081 -13.998 1.00 0.00 O ATOM 17 CB ALA A 2 6.009 19.838 -14.504 1.00 0.00 C ATOM 0 H ALA A 2 5.238 19.713 -12.131 1.00 0.00 H new ATOM 0 HA ALA A 2 6.851 17.928 -13.775 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.636 19.910 -15.393 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.051 19.392 -14.771 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.844 20.835 -14.095 1.00 0.00 H new ATOM 23 N ASN A 3 8.435 20.321 -12.209 1.00 0.00 N ATOM 24 CA ASN A 3 9.741 21.026 -12.056 1.00 0.00 C ATOM 25 C ASN A 3 10.971 20.119 -11.685 1.00 0.00 C ATOM 26 O ASN A 3 10.762 19.074 -11.058 1.00 0.00 O ATOM 27 CB ASN A 3 9.596 22.230 -11.085 1.00 0.00 C ATOM 28 CG ASN A 3 9.302 21.926 -9.596 1.00 0.00 C ATOM 29 OD1 ASN A 3 8.225 21.452 -9.236 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.245 22.197 -8.707 1.00 0.00 N ATOM 0 H ASN A 3 7.760 20.548 -11.479 1.00 0.00 H new ATOM 0 HA ASN A 3 9.987 21.387 -13.055 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.517 22.811 -11.133 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.796 22.869 -11.461 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.081 22.013 -7.717 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.136 22.590 -9.012 1.00 0.00 H new ATOM 37 N PRO A 4 12.250 20.483 -12.018 1.00 0.00 N ATOM 38 CA PRO A 4 13.458 19.679 -11.680 1.00 0.00 C ATOM 39 C PRO A 4 13.695 19.305 -10.184 1.00 0.00 C ATOM 40 O PRO A 4 13.870 18.119 -9.890 1.00 0.00 O ATOM 41 CB PRO A 4 14.617 20.457 -12.316 1.00 0.00 C ATOM 42 CG PRO A 4 13.992 21.424 -13.317 1.00 0.00 C ATOM 43 CD PRO A 4 12.590 21.685 -12.806 1.00 0.00 C ATOM 0 HA PRO A 4 13.337 18.671 -12.076 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.184 20.997 -11.558 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.312 19.780 -12.813 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.565 22.349 -13.380 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.971 20.993 -14.318 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.553 22.585 -12.192 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.889 21.831 -13.628 1.00 0.00 H new ATOM 51 N ALA A 5 13.684 20.292 -9.262 1.00 0.00 N ATOM 52 CA ALA A 5 13.860 20.041 -7.806 1.00 0.00 C ATOM 53 C ALA A 5 12.487 19.956 -7.073 1.00 0.00 C ATOM 54 O ALA A 5 12.122 20.842 -6.292 1.00 0.00 O ATOM 55 CB ALA A 5 14.789 21.141 -7.251 1.00 0.00 C ATOM 0 H ALA A 5 13.555 21.276 -9.497 1.00 0.00 H new ATOM 0 HA ALA A 5 14.326 19.071 -7.632 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.939 20.986 -6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.751 21.097 -7.762 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.335 22.118 -7.415 1.00 0.00 H new ATOM 61 N CYS A 6 11.736 18.862 -7.321 1.00 0.00 N ATOM 62 CA CYS A 6 10.423 18.605 -6.673 1.00 0.00 C ATOM 63 C CYS A 6 10.588 17.739 -5.389 1.00 0.00 C ATOM 64 O CYS A 6 10.374 18.263 -4.291 1.00 0.00 O ATOM 65 CB CYS A 6 9.447 18.023 -7.721 1.00 0.00 C ATOM 66 SG CYS A 6 7.866 17.626 -6.949 1.00 0.00 S ATOM 0 H CYS A 6 12.018 18.131 -7.974 1.00 0.00 H new ATOM 0 HA CYS A 6 9.984 19.537 -6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.296 18.742 -8.526 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.876 17.127 -8.170 1.00 0.00 H new ATOM 71 N GLY A 7 10.963 16.449 -5.511 1.00 0.00 N ATOM 72 CA GLY A 7 11.158 15.565 -4.344 1.00 0.00 C ATOM 73 C GLY A 7 11.546 14.114 -4.715 1.00 0.00 C ATOM 74 O GLY A 7 11.637 13.737 -5.890 1.00 0.00 O ATOM 0 H GLY A 7 11.137 15.996 -6.408 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.935 15.987 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.240 15.546 -3.757 1.00 0.00 H new ATOM 78 N ARG A 8 11.769 13.294 -3.670 1.00 0.00 N ATOM 79 CA ARG A 8 12.168 11.869 -3.823 1.00 0.00 C ATOM 80 C ARG A 8 10.881 10.997 -3.887 1.00 0.00 C ATOM 81 O ARG A 8 10.228 10.751 -2.867 1.00 0.00 O ATOM 82 CB ARG A 8 13.122 11.490 -2.657 1.00 0.00 C ATOM 83 CG ARG A 8 13.776 10.096 -2.788 1.00 0.00 C ATOM 84 CD ARG A 8 14.734 9.776 -1.626 1.00 0.00 C ATOM 85 NE ARG A 8 15.338 8.431 -1.791 1.00 0.00 N ATOM 86 CZ ARG A 8 16.216 7.879 -0.930 1.00 0.00 C ATOM 87 NH1 ARG A 8 16.649 8.478 0.178 1.00 0.00 N ATOM 88 NH2 ARG A 8 16.674 6.671 -1.202 1.00 0.00 N ATOM 0 H ARG A 8 11.680 13.592 -2.699 1.00 0.00 H new ATOM 0 HA ARG A 8 12.716 11.694 -4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.909 12.241 -2.590 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.564 11.529 -1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.996 9.336 -2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.323 10.043 -3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.521 10.529 -1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.193 9.822 -0.681 1.00 0.00 H new ATOM 0 HE ARG A 8 15.071 7.887 -2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.314 9.411 0.417 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.315 8.003 0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.362 6.185 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.340 6.224 -0.572 1.00 0.00 H new ATOM 102 N HIS A 9 10.521 10.577 -5.113 1.00 0.00 N ATOM 103 CA HIS A 9 9.236 9.882 -5.394 1.00 0.00 C ATOM 104 C HIS A 9 9.507 8.629 -6.276 1.00 0.00 C ATOM 105 O HIS A 9 9.410 7.510 -5.762 1.00 0.00 O ATOM 106 CB HIS A 9 8.185 10.864 -5.995 1.00 0.00 C ATOM 107 CG HIS A 9 7.649 11.934 -5.037 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.015 13.273 -5.073 1.00 0.00 N ATOM 109 CD2 HIS A 9 6.751 11.709 -3.974 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.302 13.746 -4.003 1.00 0.00 C ATOM 111 NE2 HIS A 9 6.513 12.887 -3.286 1.00 0.00 N ATOM 0 H HIS A 9 11.105 10.706 -5.939 1.00 0.00 H new ATOM 0 HA HIS A 9 8.793 9.526 -4.464 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.632 11.364 -6.855 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.342 10.281 -6.367 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.311 10.753 -3.731 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.362 14.788 -3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.919 13.064 -2.476 1.00 0.00 H new ATOM 120 N TYR A 10 9.852 8.799 -7.573 1.00 0.00 N ATOM 121 CA TYR A 10 10.124 7.670 -8.499 1.00 0.00 C ATOM 122 C TYR A 10 11.632 7.282 -8.457 1.00 0.00 C ATOM 123 O TYR A 10 12.514 8.129 -8.642 1.00 0.00 O ATOM 124 CB TYR A 10 9.649 8.072 -9.927 1.00 0.00 C ATOM 125 CG TYR A 10 9.822 6.980 -11.003 1.00 0.00 C ATOM 126 CD1 TYR A 10 8.981 5.862 -11.022 1.00 0.00 C ATOM 127 CD2 TYR A 10 10.875 7.062 -11.921 1.00 0.00 C ATOM 128 CE1 TYR A 10 9.197 4.837 -11.940 1.00 0.00 C ATOM 129 CE2 TYR A 10 11.089 6.037 -12.839 1.00 0.00 C ATOM 130 CZ TYR A 10 10.252 4.923 -12.846 1.00 0.00 C ATOM 131 OH TYR A 10 10.479 3.903 -13.735 1.00 0.00 O ATOM 0 H TYR A 10 9.950 9.717 -8.008 1.00 0.00 H new ATOM 0 HA TYR A 10 9.570 6.783 -8.192 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.596 8.350 -9.879 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.199 8.960 -10.240 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.161 5.794 -10.322 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.525 7.925 -11.917 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.546 3.975 -11.950 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.903 6.105 -13.545 1.00 0.00 H new ATOM 0 HH TYR A 10 11.252 4.123 -14.295 1.00 0.00 H new ATOM 141 N SER A 11 11.891 5.972 -8.291 1.00 0.00 N ATOM 142 CA SER A 11 13.241 5.380 -8.473 1.00 0.00 C ATOM 143 C SER A 11 13.356 4.822 -9.917 1.00 0.00 C ATOM 144 O SER A 11 12.630 3.915 -10.331 1.00 0.00 O ATOM 145 CB SER A 11 13.483 4.270 -7.426 1.00 0.00 C ATOM 146 OG SER A 11 13.512 4.805 -6.107 1.00 0.00 O ATOM 0 H SER A 11 11.178 5.292 -8.028 1.00 0.00 H new ATOM 0 HA SER A 11 14.004 6.144 -8.327 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.696 3.519 -7.500 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.426 3.766 -7.638 1.00 0.00 H new ATOM 0 HG SER A 11 13.665 4.082 -5.464 1.00 0.00 H new