USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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+ -107:sc= 0.00487 (180deg=-0.0266) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.0412 K(o=-0.041,f=-0.67) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.393 7.605 5.055 1.00 0.00 N ATOM 2 CA VAL A 1 8.839 7.987 3.680 1.00 0.00 C ATOM 3 C VAL A 1 9.437 9.435 3.630 1.00 0.00 C ATOM 4 O VAL A 1 9.029 10.322 4.392 1.00 0.00 O ATOM 5 CB VAL A 1 7.739 7.735 2.589 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.379 6.243 2.413 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.435 8.549 2.752 1.00 0.00 C ATOM 0 H1 VAL A 1 9.059 6.914 5.457 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.366 8.451 5.659 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.444 7.183 5.007 1.00 0.00 H new ATOM 0 HA VAL A 1 9.658 7.314 3.425 1.00 0.00 H new ATOM 0 HB VAL A 1 8.232 8.101 1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.613 6.142 1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.268 5.687 2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.001 5.846 3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.746 8.297 1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.975 8.310 3.711 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.664 9.614 2.715 1.00 0.00 H new ATOM 18 N CYS A 2 10.420 9.687 2.744 1.00 0.00 N ATOM 19 CA CYS A 2 11.031 11.040 2.574 1.00 0.00 C ATOM 20 C CYS A 2 11.141 11.428 1.060 1.00 0.00 C ATOM 21 O CYS A 2 10.100 11.586 0.414 1.00 0.00 O ATOM 22 CB CYS A 2 12.313 11.076 3.438 1.00 0.00 C ATOM 23 SG CYS A 2 12.775 12.776 3.800 1.00 0.00 S ATOM 0 H CYS A 2 10.816 8.976 2.129 1.00 0.00 H new ATOM 0 HA CYS A 2 10.405 11.850 2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.149 10.531 4.368 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.127 10.575 2.914 1.00 0.00 H new ATOM 28 N CYS A 3 12.334 11.588 0.458 1.00 0.00 N ATOM 29 CA CYS A 3 12.475 11.748 -1.015 1.00 0.00 C ATOM 30 C CYS A 3 12.546 10.369 -1.745 1.00 0.00 C ATOM 31 O CYS A 3 13.417 9.540 -1.457 1.00 0.00 O ATOM 32 CB CYS A 3 13.718 12.607 -1.298 1.00 0.00 C ATOM 33 SG CYS A 3 14.038 12.582 -3.077 1.00 0.00 S ATOM 0 H CYS A 3 13.220 11.611 0.963 1.00 0.00 H new ATOM 0 HA CYS A 3 11.591 12.250 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.558 13.630 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.579 12.220 -0.753 1.00 0.00 H new ATOM 38 N GLY A 4 11.629 10.132 -2.697 1.00 0.00 N ATOM 39 CA GLY A 4 11.609 8.881 -3.513 1.00 0.00 C ATOM 40 C GLY A 4 11.043 7.621 -2.817 1.00 0.00 C ATOM 41 O GLY A 4 9.969 7.127 -3.163 1.00 0.00 O ATOM 0 H GLY A 4 10.883 10.787 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.023 9.068 -4.413 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.628 8.666 -3.835 1.00 0.00 H new ATOM 45 N TYR A 5 11.788 7.102 -1.838 1.00 0.00 N ATOM 46 CA TYR A 5 11.300 6.062 -0.898 1.00 0.00 C ATOM 47 C TYR A 5 11.526 6.540 0.573 1.00 0.00 C ATOM 48 O TYR A 5 10.608 7.112 1.161 1.00 0.00 O ATOM 49 CB TYR A 5 11.910 4.691 -1.324 1.00 0.00 C ATOM 50 CG TYR A 5 11.363 3.442 -0.608 1.00 0.00 C ATOM 51 CD1 TYR A 5 9.995 3.151 -0.631 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.239 2.549 0.019 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.511 1.993 -0.029 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.752 1.388 0.618 1.00 0.00 C ATOM 55 CZ TYR A 5 10.388 1.110 0.591 1.00 0.00 C ATOM 56 OH TYR A 5 9.897 -0.037 1.154 1.00 0.00 O ATOM 0 H TYR A 5 12.752 7.385 -1.665 1.00 0.00 H new ATOM 0 HA TYR A 5 10.223 5.903 -0.941 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.753 4.566 -2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 5 12.987 4.732 -1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.310 3.829 -1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.298 2.760 0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.452 1.780 -0.044 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.433 0.704 1.103 1.00 0.00 H new ATOM 0 HH TYR A 5 10.634 -0.550 1.547 1.00 0.00 H new ATOM 66 N LYS A 6 12.712 6.339 1.168 1.00 0.00 N ATOM 67 CA LYS A 6 12.953 6.584 2.628 1.00 0.00 C ATOM 68 C LYS A 6 14.049 7.640 2.983 1.00 0.00 C ATOM 69 O LYS A 6 13.893 8.338 3.988 1.00 0.00 O ATOM 70 CB LYS A 6 13.218 5.223 3.326 1.00 0.00 C ATOM 71 CG LYS A 6 11.965 4.326 3.433 1.00 0.00 C ATOM 72 CD LYS A 6 12.245 3.014 4.181 1.00 0.00 C ATOM 73 CE LYS A 6 10.962 2.185 4.305 1.00 0.00 C ATOM 74 NZ LYS A 6 11.253 0.918 4.993 1.00 0.00 N ATOM 0 H LYS A 6 13.536 6.004 0.668 1.00 0.00 H new ATOM 0 HA LYS A 6 12.043 7.050 3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.992 4.687 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.608 5.408 4.327 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.174 4.872 3.947 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.598 4.099 2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.006 2.441 3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.643 3.231 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.208 2.745 4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.549 1.986 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.380 0.359 5.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.958 0.381 4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.627 1.117 5.943 1.00 0.00 H new ATOM 87 N LEU A 7 15.138 7.770 2.211 1.00 0.00 N ATOM 88 CA LEU A 7 16.238 8.735 2.497 1.00 0.00 C ATOM 89 C LEU A 7 15.826 10.241 2.348 1.00 0.00 C ATOM 90 O LEU A 7 15.361 10.675 1.288 1.00 0.00 O ATOM 91 CB LEU A 7 17.417 8.403 1.530 1.00 0.00 C ATOM 92 CG LEU A 7 18.461 7.353 1.988 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.895 5.943 2.210 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.567 7.271 0.926 1.00 0.00 C ATOM 0 H LEU A 7 15.292 7.215 1.369 1.00 0.00 H new ATOM 0 HA LEU A 7 16.521 8.619 3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.989 8.060 0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.948 9.332 1.320 1.00 0.00 H new ATOM 0 HG LEU A 7 18.831 7.691 2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.696 5.276 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.124 5.978 2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.463 5.574 1.280 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.311 6.536 1.232 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.133 6.973 -0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.042 8.246 0.820 1.00 0.00 H new ATOM 106 N CYS A 8 16.082 11.062 3.381 1.00 0.00 N ATOM 107 CA CYS A 8 16.114 12.543 3.242 1.00 0.00 C ATOM 108 C CYS A 8 17.461 13.093 2.639 1.00 0.00 C ATOM 109 O CYS A 8 18.192 13.874 3.253 1.00 0.00 O ATOM 110 CB CYS A 8 15.801 13.142 4.632 1.00 0.00 C ATOM 111 SG CYS A 8 14.150 12.765 5.252 1.00 0.00 S ATOM 0 H CYS A 8 16.271 10.732 4.327 1.00 0.00 H new ATOM 0 HA CYS A 8 15.362 12.851 2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.537 12.774 5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.919 14.224 4.582 1.00 0.00 H new ATOM 116 N HIS A 9 17.764 12.728 1.388 1.00 0.00 N ATOM 117 CA HIS A 9 18.747 13.447 0.525 1.00 0.00 C ATOM 118 C HIS A 9 18.094 14.687 -0.207 1.00 0.00 C ATOM 119 O HIS A 9 16.907 14.618 -0.556 1.00 0.00 O ATOM 120 CB HIS A 9 19.445 12.430 -0.431 1.00 0.00 C ATOM 121 CG HIS A 9 18.620 11.410 -1.233 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.295 11.582 -1.610 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.055 10.114 -1.554 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.026 10.327 -2.083 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.022 9.394 -2.127 1.00 0.00 N ATOM 0 H HIS A 9 17.339 11.922 0.930 1.00 0.00 H new ATOM 0 HA HIS A 9 19.528 13.884 1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 9 20.023 13.011 -1.150 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.158 11.864 0.169 1.00 0.00 H new ATOM 0 HD1 HIS A 9 16.696 12.405 -1.551 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.051 9.735 -1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.031 10.075 -2.420 1.00 0.00 H new HETATM 133 N HYP A 10 18.777 15.850 -0.433 1.00 0.00 N HETATM 134 CA HYP A 10 18.119 17.083 -0.965 1.00 0.00 C HETATM 135 C HYP A 10 17.748 17.051 -2.487 1.00 0.00 C HETATM 136 O HYP A 10 18.518 17.467 -3.357 1.00 0.00 O HETATM 137 CB HYP A 10 19.149 18.164 -0.586 1.00 0.00 C HETATM 138 CG HYP A 10 20.494 17.451 -0.572 1.00 0.00 C HETATM 139 CD HYP A 10 20.177 16.073 -0.004 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.411 18.156 0.249 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.275 16.052 1.081 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.847 15.310 -0.400 1.00 0.00 H new HETATM 0 HG HYP A 10 20.959 17.387 -1.556 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.272 17.689 0.253 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.145 18.981 -1.307 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.924 18.598 0.388 1.00 0.00 H new HETATM 0 HA HYP A 10 17.127 17.246 -0.544 1.00 0.00 H new ATOM 148 N CYS A 11 16.540 16.579 -2.810 1.00 0.00 N ATOM 149 CA CYS A 11 16.099 16.343 -4.207 1.00 0.00 C ATOM 150 C CYS A 11 15.723 17.608 -5.026 1.00 0.00 C ATOM 151 O CYS A 11 15.549 18.731 -4.551 1.00 0.00 O ATOM 152 CB CYS A 11 14.932 15.353 -4.080 1.00 0.00 C ATOM 153 SG CYS A 11 15.568 13.764 -3.532 1.00 0.00 S ATOM 154 OXT CYS A 11 15.631 17.345 -6.362 1.00 0.00 O ATOM 0 H CYS A 11 15.831 16.346 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 11 16.931 15.955 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.195 15.729 -3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.424 15.245 -5.038 1.00 0.00 H new TER 160 CYS A 11