USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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+ -143:sc= 0.323 (180deg=0.0368) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0051) 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 25:sc= 0.0976 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.004 16.886 -9.993 1.00 0.00 N ATOM 2 CA CYS A 1 4.867 18.065 -10.215 1.00 0.00 C ATOM 3 C CYS A 1 5.802 17.852 -11.432 1.00 0.00 C ATOM 4 O CYS A 1 6.536 16.860 -11.508 1.00 0.00 O ATOM 5 CB CYS A 1 5.675 18.401 -8.947 1.00 0.00 C ATOM 6 SG CYS A 1 6.619 16.981 -8.354 1.00 0.00 S ATOM 0 H1 CYS A 1 3.062 17.199 -9.682 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.916 16.349 -10.879 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.426 16.280 -9.261 1.00 0.00 H new ATOM 0 HA CYS A 1 4.222 18.915 -10.438 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.355 19.226 -9.158 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.997 18.739 -8.163 1.00 0.00 H new ATOM 13 N ALA A 2 5.797 18.827 -12.359 1.00 0.00 N ATOM 14 CA ALA A 2 6.730 18.853 -13.518 1.00 0.00 C ATOM 15 C ALA A 2 8.155 19.452 -13.278 1.00 0.00 C ATOM 16 O ALA A 2 9.022 19.241 -14.133 1.00 0.00 O ATOM 17 CB ALA A 2 6.024 19.618 -14.656 1.00 0.00 C ATOM 0 H ALA A 2 5.153 19.618 -12.333 1.00 0.00 H new ATOM 0 HA ALA A 2 6.940 17.810 -13.753 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.678 19.659 -15.527 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.099 19.105 -14.920 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.795 20.631 -14.326 1.00 0.00 H new ATOM 23 N ASN A 3 8.415 20.192 -12.175 1.00 0.00 N ATOM 24 CA ASN A 3 9.685 20.953 -11.989 1.00 0.00 C ATOM 25 C ASN A 3 10.949 20.075 -11.666 1.00 0.00 C ATOM 26 O ASN A 3 10.781 19.000 -11.078 1.00 0.00 O ATOM 27 CB ASN A 3 9.494 22.105 -10.965 1.00 0.00 C ATOM 28 CG ASN A 3 9.242 21.728 -9.487 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.175 21.479 -8.726 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.992 21.691 -9.054 1.00 0.00 N ATOM 0 H ASN A 3 7.764 20.282 -11.395 1.00 0.00 H new ATOM 0 HA ASN A 3 9.910 21.384 -12.965 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.382 22.735 -11.002 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.656 22.715 -11.301 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.796 21.454 -8.081 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.225 21.899 -9.693 1.00 0.00 H new ATOM 37 N PRO A 4 12.213 20.494 -11.990 1.00 0.00 N ATOM 38 CA PRO A 4 13.449 19.725 -11.669 1.00 0.00 C ATOM 39 C PRO A 4 13.700 19.338 -10.179 1.00 0.00 C ATOM 40 O PRO A 4 13.902 18.153 -9.899 1.00 0.00 O ATOM 41 CB PRO A 4 14.580 20.548 -12.300 1.00 0.00 C ATOM 42 CG PRO A 4 13.918 21.513 -13.282 1.00 0.00 C ATOM 43 CD PRO A 4 12.512 21.738 -12.728 1.00 0.00 C ATOM 0 HA PRO A 4 13.363 18.719 -12.080 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.136 21.092 -11.537 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.292 19.901 -12.812 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.471 22.450 -13.348 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.884 21.092 -14.287 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.476 22.609 -12.073 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.791 21.910 -13.527 1.00 0.00 H new ATOM 51 N ALA A 5 13.673 20.315 -9.246 1.00 0.00 N ATOM 52 CA ALA A 5 13.858 20.052 -7.795 1.00 0.00 C ATOM 53 C ALA A 5 12.485 19.946 -7.065 1.00 0.00 C ATOM 54 O ALA A 5 12.089 20.845 -6.314 1.00 0.00 O ATOM 55 CB ALA A 5 14.775 21.157 -7.228 1.00 0.00 C ATOM 0 H ALA A 5 13.524 21.299 -9.470 1.00 0.00 H new ATOM 0 HA ALA A 5 14.339 19.088 -7.631 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.929 20.990 -6.162 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.736 21.132 -7.742 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.308 22.130 -7.379 1.00 0.00 H new ATOM 61 N CYS A 6 11.766 18.825 -7.288 1.00 0.00 N ATOM 62 CA CYS A 6 10.452 18.555 -6.648 1.00 0.00 C ATOM 63 C CYS A 6 10.621 17.715 -5.348 1.00 0.00 C ATOM 64 O CYS A 6 10.408 18.259 -4.259 1.00 0.00 O ATOM 65 CB CYS A 6 9.495 17.941 -7.695 1.00 0.00 C ATOM 66 SG CYS A 6 7.897 17.581 -6.942 1.00 0.00 S ATOM 0 H CYS A 6 12.075 18.081 -7.914 1.00 0.00 H new ATOM 0 HA CYS A 6 9.992 19.484 -6.312 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.365 18.631 -8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.928 17.027 -8.102 1.00 0.00 H new ATOM 71 N GLY A 7 11.000 16.424 -5.446 1.00 0.00 N ATOM 72 CA GLY A 7 11.196 15.562 -4.263 1.00 0.00 C ATOM 73 C GLY A 7 11.452 14.084 -4.653 1.00 0.00 C ATOM 74 O GLY A 7 10.830 13.573 -5.592 1.00 0.00 O ATOM 0 H GLY A 7 11.177 15.955 -6.334 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.039 15.934 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.316 15.620 -3.623 1.00 0.00 H new ATOM 78 N ARG A 8 12.334 13.382 -3.911 1.00 0.00 N ATOM 79 CA ARG A 8 12.669 11.956 -4.183 1.00 0.00 C ATOM 80 C ARG A 8 11.740 11.064 -3.316 1.00 0.00 C ATOM 81 O ARG A 8 11.942 10.922 -2.105 1.00 0.00 O ATOM 82 CB ARG A 8 14.171 11.672 -3.898 1.00 0.00 C ATOM 83 CG ARG A 8 15.162 12.333 -4.882 1.00 0.00 C ATOM 84 CD ARG A 8 16.629 11.986 -4.571 1.00 0.00 C ATOM 85 NE ARG A 8 17.546 12.639 -5.537 1.00 0.00 N ATOM 86 CZ ARG A 8 18.888 12.520 -5.513 1.00 0.00 C ATOM 87 NH1 ARG A 8 19.557 11.797 -4.615 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.584 13.157 -6.437 1.00 0.00 N ATOM 0 H ARG A 8 12.833 13.776 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 8 12.506 11.728 -5.236 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.404 12.012 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.330 10.594 -3.916 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.925 12.016 -5.898 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.034 13.415 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.875 12.305 -3.558 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.766 10.905 -4.607 1.00 0.00 H new ATOM 0 HE ARG A 8 17.133 13.217 -6.269 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.051 11.291 -3.888 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.575 11.750 -4.654 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.104 13.718 -7.141 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.602 13.088 -6.447 1.00 0.00 H new ATOM 102 N HIS A 9 10.695 10.509 -3.957 1.00 0.00 N ATOM 103 CA HIS A 9 9.602 9.778 -3.258 1.00 0.00 C ATOM 104 C HIS A 9 9.275 8.457 -4.013 1.00 0.00 C ATOM 105 O HIS A 9 9.525 7.382 -3.460 1.00 0.00 O ATOM 106 CB HIS A 9 8.354 10.686 -3.045 1.00 0.00 C ATOM 107 CG HIS A 9 8.525 11.828 -2.037 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.697 13.161 -2.384 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.570 11.685 -0.636 1.00 0.00 C ATOM 110 CE1 HIS A 9 8.844 13.716 -1.140 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.779 12.914 -0.032 1.00 0.00 N ATOM 0 H HIS A 9 10.577 10.550 -4.969 1.00 0.00 H new ATOM 0 HA HIS A 9 9.941 9.503 -2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.071 11.114 -4.007 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.524 10.060 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.457 10.750 -0.108 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.010 14.778 -1.034 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.861 13.153 0.956 1.00 0.00 H new ATOM 120 N TYR A 10 8.706 8.527 -5.238 1.00 0.00 N ATOM 121 CA TYR A 10 8.270 7.329 -6.006 1.00 0.00 C ATOM 122 C TYR A 10 8.726 7.518 -7.478 1.00 0.00 C ATOM 123 O TYR A 10 8.223 8.396 -8.188 1.00 0.00 O ATOM 124 CB TYR A 10 6.729 7.117 -5.918 1.00 0.00 C ATOM 125 CG TYR A 10 6.194 6.723 -4.528 1.00 0.00 C ATOM 126 CD1 TYR A 10 6.286 5.399 -4.082 1.00 0.00 C ATOM 127 CD2 TYR A 10 5.634 7.691 -3.686 1.00 0.00 C ATOM 128 CE1 TYR A 10 5.829 5.051 -2.813 1.00 0.00 C ATOM 129 CE2 TYR A 10 5.181 7.342 -2.416 1.00 0.00 C ATOM 130 CZ TYR A 10 5.276 6.022 -1.980 1.00 0.00 C ATOM 131 OH TYR A 10 4.829 5.679 -0.729 1.00 0.00 O ATOM 0 H TYR A 10 8.535 9.408 -5.723 1.00 0.00 H new ATOM 0 HA TYR A 10 8.725 6.434 -5.581 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.234 8.036 -6.232 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.445 6.343 -6.631 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.713 4.644 -4.725 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.553 8.714 -4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.903 4.028 -2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.756 8.095 -1.769 1.00 0.00 H new ATOM 0 HH TYR A 10 4.474 6.474 -0.279 1.00 0.00 H new ATOM 141 N SER A 11 9.679 6.677 -7.926 1.00 0.00 N ATOM 142 CA SER A 11 10.233 6.736 -9.305 1.00 0.00 C ATOM 143 C SER A 11 9.395 5.867 -10.283 1.00 0.00 C ATOM 144 O SER A 11 9.242 4.655 -10.117 1.00 0.00 O ATOM 145 CB SER A 11 11.726 6.327 -9.295 1.00 0.00 C ATOM 146 OG SER A 11 11.928 4.989 -8.846 1.00 0.00 O ATOM 0 H SER A 11 10.088 5.940 -7.351 1.00 0.00 H new ATOM 0 HA SER A 11 10.170 7.762 -9.667 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.134 6.434 -10.300 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.281 7.009 -8.651 1.00 0.00 H new ATOM 0 HG SER A 11 11.116 4.464 -9.007 1.00 0.00 H new HETATM 152 N NH2 A 12 8.832 6.465 -11.324 1.00 0.00 N TER 155 NH2 A 12