USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 hydrogens (9 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.016 X(o=-0.016,f=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.407 5.824 -2.709 1.00 0.00 N ATOM 2 CA VAL A 1 9.865 6.383 -1.431 1.00 0.00 C ATOM 3 C VAL A 1 8.817 7.529 -1.642 1.00 0.00 C ATOM 4 O VAL A 1 7.639 7.361 -1.320 1.00 0.00 O ATOM 5 CB VAL A 1 10.983 6.695 -0.363 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.475 5.428 0.360 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.250 7.429 -0.858 1.00 0.00 C ATOM 0 H1 VAL A 1 11.093 5.072 -2.496 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.627 5.431 -3.274 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.878 6.580 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 1 9.283 5.579 -0.980 1.00 0.00 H new ATOM 0 HB VAL A 1 10.445 7.377 0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.244 5.698 1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.639 4.956 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.891 4.732 -0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.933 7.579 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.741 6.830 -1.625 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.970 8.396 -1.276 1.00 0.00 H new ATOM 18 N CYS A 2 9.241 8.702 -2.139 1.00 0.00 N ATOM 19 CA CYS A 2 8.526 9.993 -1.908 1.00 0.00 C ATOM 20 C CYS A 2 8.526 10.989 -3.128 1.00 0.00 C ATOM 21 O CYS A 2 8.808 10.620 -4.271 1.00 0.00 O ATOM 22 CB CYS A 2 9.236 10.551 -0.647 1.00 0.00 C ATOM 23 SG CYS A 2 11.030 10.474 -0.783 1.00 0.00 S ATOM 0 H CYS A 2 10.081 8.795 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 2 7.454 9.847 -1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.930 11.585 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.915 9.985 0.228 1.00 0.00 H new ATOM 28 N CYS A 3 8.210 12.277 -2.917 1.00 0.00 N ATOM 29 CA CYS A 3 9.142 13.385 -3.277 1.00 0.00 C ATOM 30 C CYS A 3 9.774 14.070 -1.999 1.00 0.00 C ATOM 31 O CYS A 3 9.132 14.190 -0.949 1.00 0.00 O ATOM 32 CB CYS A 3 8.371 14.384 -4.159 1.00 0.00 C ATOM 33 SG CYS A 3 7.070 15.229 -3.235 1.00 0.00 S ATOM 0 H CYS A 3 7.330 12.586 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 3 9.991 12.988 -3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.064 15.120 -4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.932 13.857 -5.006 1.00 0.00 H new ATOM 38 N GLY A 4 11.043 14.503 -2.076 1.00 0.00 N ATOM 39 CA GLY A 4 11.762 15.178 -0.950 1.00 0.00 C ATOM 40 C GLY A 4 12.116 14.361 0.322 1.00 0.00 C ATOM 41 O GLY A 4 11.754 14.770 1.426 1.00 0.00 O ATOM 0 H GLY A 4 11.612 14.401 -2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.692 15.581 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.155 16.027 -0.636 1.00 0.00 H new ATOM 45 N TYR A 5 12.831 13.237 0.174 1.00 0.00 N ATOM 46 CA TYR A 5 13.216 12.283 1.272 1.00 0.00 C ATOM 47 C TYR A 5 14.118 11.142 0.626 1.00 0.00 C ATOM 48 O TYR A 5 13.801 10.695 -0.483 1.00 0.00 O ATOM 49 CB TYR A 5 11.946 11.807 2.072 1.00 0.00 C ATOM 50 CG TYR A 5 12.006 10.547 2.950 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.728 9.302 2.381 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.330 10.617 4.310 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.761 8.148 3.155 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.388 9.456 5.080 1.00 0.00 C ATOM 55 CZ TYR A 5 12.087 8.224 4.504 1.00 0.00 C ATOM 56 OH TYR A 5 12.128 7.080 5.255 1.00 0.00 O ATOM 0 H TYR A 5 13.179 12.939 -0.738 1.00 0.00 H new ATOM 0 HA TYR A 5 13.825 12.756 2.043 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.642 12.633 2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.146 11.656 1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.485 9.235 1.331 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.536 11.575 4.765 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.533 7.192 2.708 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.666 9.512 6.122 1.00 0.00 H new ATOM 0 HH TYR A 5 12.372 7.303 6.177 1.00 0.00 H new ATOM 66 N PRO A 6 15.249 10.654 1.232 1.00 0.00 N ATOM 67 CA PRO A 6 16.147 9.601 0.673 1.00 0.00 C ATOM 68 C PRO A 6 16.325 9.353 -0.861 1.00 0.00 C ATOM 69 O PRO A 6 17.020 10.136 -1.514 1.00 0.00 O ATOM 70 CB PRO A 6 15.855 8.442 1.638 1.00 0.00 C ATOM 71 CG PRO A 6 15.435 9.111 2.950 1.00 0.00 C ATOM 72 CD PRO A 6 15.449 10.622 2.692 1.00 0.00 C ATOM 0 HA PRO A 6 17.189 9.920 0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.064 7.798 1.253 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.736 7.815 1.779 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.443 8.779 3.255 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.120 8.849 3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.655 11.140 3.229 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.390 11.084 2.991 1.00 0.00 H new ATOM 80 N LEU A 7 15.714 8.314 -1.454 1.00 0.00 N ATOM 81 CA LEU A 7 15.817 8.048 -2.928 1.00 0.00 C ATOM 82 C LEU A 7 15.183 9.101 -3.904 1.00 0.00 C ATOM 83 O LEU A 7 15.585 9.168 -5.070 1.00 0.00 O ATOM 84 CB LEU A 7 15.213 6.659 -3.291 1.00 0.00 C ATOM 85 CG LEU A 7 15.764 5.402 -2.582 1.00 0.00 C ATOM 86 CD1 LEU A 7 14.800 4.226 -2.780 1.00 0.00 C ATOM 87 CD2 LEU A 7 17.166 5.030 -3.083 1.00 0.00 C ATOM 0 H LEU A 7 15.141 7.637 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 7 16.894 8.103 -3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.141 6.704 -3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.338 6.515 -4.364 1.00 0.00 H new ATOM 0 HG LEU A 7 15.847 5.629 -1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.195 3.343 -2.277 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.827 4.478 -2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.692 4.019 -3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.516 4.141 -2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.128 4.828 -4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.851 5.856 -2.893 1.00 0.00 H new ATOM 99 N CYS A 8 14.162 9.852 -3.477 1.00 0.00 N ATOM 100 CA CYS A 8 13.297 10.642 -4.378 1.00 0.00 C ATOM 101 C CYS A 8 13.708 12.140 -4.541 1.00 0.00 C ATOM 102 O CYS A 8 14.219 12.781 -3.615 1.00 0.00 O ATOM 103 CB CYS A 8 11.886 10.495 -3.803 1.00 0.00 C ATOM 104 SG CYS A 8 11.712 11.517 -2.332 1.00 0.00 S ATOM 0 H CYS A 8 13.906 9.933 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 8 13.382 10.262 -5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.148 10.789 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.692 9.451 -3.556 1.00 0.00 H new ATOM 109 N HIS A 9 13.416 12.714 -5.715 1.00 0.00 N ATOM 110 CA HIS A 9 13.655 14.156 -5.989 1.00 0.00 C ATOM 111 C HIS A 9 12.827 15.180 -5.116 1.00 0.00 C ATOM 112 O HIS A 9 11.670 14.884 -4.803 1.00 0.00 O ATOM 113 CB HIS A 9 13.468 14.415 -7.512 1.00 0.00 C ATOM 114 CG HIS A 9 12.031 14.472 -8.044 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.159 13.396 -8.115 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.354 15.672 -8.286 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.997 14.077 -8.389 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.019 15.433 -8.521 1.00 0.00 N ATOM 0 H HIS A 9 13.011 12.207 -6.502 1.00 0.00 H new ATOM 0 HA HIS A 9 14.682 14.354 -5.680 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.956 15.359 -7.756 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.998 13.632 -8.055 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.814 16.649 -8.288 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.068 13.538 -8.500 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.263 16.084 -8.733 1.00 0.00 H new HETATM 126 N HYP A 10 13.331 16.402 -4.786 1.00 0.00 N HETATM 127 CA HYP A 10 12.495 17.558 -4.338 1.00 0.00 C HETATM 128 C HYP A 10 11.017 17.743 -4.842 1.00 0.00 C HETATM 129 O HYP A 10 10.762 17.680 -6.047 1.00 0.00 O HETATM 130 CB HYP A 10 13.387 18.694 -4.881 1.00 0.00 C HETATM 131 CG HYP A 10 14.834 18.253 -4.745 1.00 0.00 C HETATM 132 CD HYP A 10 14.758 16.753 -4.968 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.321 18.564 -3.446 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.388 16.218 -4.258 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.104 16.486 -5.966 1.00 0.00 H new HETATM 0 HG HYP A 10 15.513 18.745 -5.441 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.254 18.274 -3.368 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.148 18.903 -5.924 1.00 0.00 H new HETATM 0 HB2 HYP A 10 13.214 19.615 -4.324 1.00 0.00 H new HETATM 0 HA HYP A 10 12.279 17.470 -3.273 1.00 0.00 H new ATOM 141 N CYS A 11 10.043 18.023 -3.958 1.00 0.00 N ATOM 142 CA CYS A 11 8.610 18.157 -4.358 1.00 0.00 C ATOM 143 C CYS A 11 8.260 19.325 -5.346 1.00 0.00 C ATOM 144 O CYS A 11 8.837 20.413 -5.342 1.00 0.00 O ATOM 145 CB CYS A 11 7.808 18.258 -3.047 1.00 0.00 C ATOM 146 SG CYS A 11 7.862 16.704 -2.134 1.00 0.00 S ATOM 0 H CYS A 11 10.210 18.163 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 11 8.348 17.282 -4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.213 19.060 -2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.773 18.518 -3.269 1.00 0.00 H new HETATM 151 N NH2 A 12 7.310 19.140 -6.239 1.00 0.00 N TER 154 NH2 A 12