USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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+ -125:sc= -0.0137 (180deg=-1.81!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.455 9.641 -6.154 1.00 0.00 N ATOM 2 CA VAL A 1 12.693 8.947 -5.074 1.00 0.00 C ATOM 3 C VAL A 1 11.537 9.859 -4.525 1.00 0.00 C ATOM 4 O VAL A 1 10.366 9.609 -4.818 1.00 0.00 O ATOM 5 CB VAL A 1 13.683 8.257 -4.054 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.029 7.763 -2.745 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.378 7.021 -4.672 1.00 0.00 C ATOM 0 H1 VAL A 1 13.464 9.048 -7.008 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.001 10.551 -6.369 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.432 9.808 -5.838 1.00 0.00 H new ATOM 0 HA VAL A 1 12.131 8.094 -5.454 1.00 0.00 H new ATOM 0 HB VAL A 1 14.387 9.056 -3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.787 7.305 -2.110 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.579 8.607 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.258 7.028 -2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.050 6.576 -3.938 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.625 6.289 -4.965 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.949 7.325 -5.549 1.00 0.00 H new ATOM 18 N CYS A 2 11.838 10.892 -3.726 1.00 0.00 N ATOM 19 CA CYS A 2 10.842 11.556 -2.831 1.00 0.00 C ATOM 20 C CYS A 2 11.050 13.108 -2.632 1.00 0.00 C ATOM 21 O CYS A 2 11.685 13.789 -3.442 1.00 0.00 O ATOM 22 CB CYS A 2 10.966 10.742 -1.514 1.00 0.00 C ATOM 23 SG CYS A 2 12.529 11.054 -0.652 1.00 0.00 S ATOM 0 H CYS A 2 12.771 11.300 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 2 9.840 11.539 -3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.135 10.993 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.884 9.679 -1.739 1.00 0.00 H new ATOM 28 N CYS A 3 10.558 13.674 -1.515 1.00 0.00 N ATOM 29 CA CYS A 3 11.297 14.710 -0.742 1.00 0.00 C ATOM 30 C CYS A 3 11.702 14.158 0.671 1.00 0.00 C ATOM 31 O CYS A 3 10.870 14.117 1.582 1.00 0.00 O ATOM 32 CB CYS A 3 10.371 15.939 -0.639 1.00 0.00 C ATOM 33 SG CYS A 3 11.151 17.247 0.323 1.00 0.00 S ATOM 0 H CYS A 3 9.648 13.435 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 3 12.227 14.988 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.135 16.307 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.428 15.652 -0.174 1.00 0.00 H new ATOM 38 N GLY A 4 12.957 13.717 0.873 1.00 0.00 N ATOM 39 CA GLY A 4 13.417 13.167 2.192 1.00 0.00 C ATOM 40 C GLY A 4 14.323 11.916 2.238 1.00 0.00 C ATOM 41 O GLY A 4 14.212 11.133 3.183 1.00 0.00 O ATOM 0 H GLY A 4 13.679 13.724 0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.945 13.968 2.710 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.525 12.942 2.777 1.00 0.00 H new ATOM 45 N TYR A 5 15.216 11.727 1.263 1.00 0.00 N ATOM 46 CA TYR A 5 16.131 10.551 1.166 1.00 0.00 C ATOM 47 C TYR A 5 17.304 10.883 0.158 1.00 0.00 C ATOM 48 O TYR A 5 17.108 11.708 -0.741 1.00 0.00 O ATOM 49 CB TYR A 5 15.263 9.290 0.833 1.00 0.00 C ATOM 50 CG TYR A 5 15.912 8.003 0.311 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.177 7.833 -1.052 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.232 6.981 1.204 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.733 6.639 -1.509 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.805 5.798 0.746 1.00 0.00 C ATOM 55 CZ TYR A 5 17.042 5.625 -0.612 1.00 0.00 C ATOM 56 OH TYR A 5 17.608 4.469 -1.068 1.00 0.00 O ATOM 0 H TYR A 5 15.338 12.390 0.498 1.00 0.00 H new ATOM 0 HA TYR A 5 16.639 10.321 2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.718 9.028 1.740 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.523 9.597 0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.951 8.626 -1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.034 7.108 2.258 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.924 6.502 -2.563 1.00 0.00 H new ATOM 0 HE2 TYR A 5 17.065 5.016 1.445 1.00 0.00 H new ATOM 0 HH TYR A 5 17.763 3.862 -0.315 1.00 0.00 H new ATOM 66 N PRO A 6 18.523 10.267 0.214 1.00 0.00 N ATOM 67 CA PRO A 6 19.601 10.430 -0.813 1.00 0.00 C ATOM 68 C PRO A 6 19.244 10.608 -2.329 1.00 0.00 C ATOM 69 O PRO A 6 19.527 11.655 -2.914 1.00 0.00 O ATOM 70 CB PRO A 6 20.483 9.193 -0.510 1.00 0.00 C ATOM 71 CG PRO A 6 19.641 8.275 0.364 1.00 0.00 C ATOM 72 CD PRO A 6 18.914 9.281 1.237 1.00 0.00 C ATOM 0 HA PRO A 6 20.068 11.409 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.778 8.690 -1.431 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.400 9.485 0.002 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.953 7.666 -0.222 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.253 7.589 0.949 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.055 8.846 1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.558 9.709 2.005 1.00 0.00 H new ATOM 80 N LEU A 7 18.578 9.630 -2.949 1.00 0.00 N ATOM 81 CA LEU A 7 18.169 9.681 -4.391 1.00 0.00 C ATOM 82 C LEU A 7 16.972 10.644 -4.772 1.00 0.00 C ATOM 83 O LEU A 7 16.587 10.722 -5.943 1.00 0.00 O ATOM 84 CB LEU A 7 17.823 8.222 -4.793 1.00 0.00 C ATOM 85 CG LEU A 7 18.945 7.158 -4.948 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.869 6.914 -3.742 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.294 5.820 -5.303 1.00 0.00 C ATOM 0 H LEU A 7 18.297 8.769 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 7 19.006 10.114 -4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.120 7.842 -4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.290 8.268 -5.743 1.00 0.00 H new ATOM 0 HG LEU A 7 19.594 7.571 -5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.602 6.147 -3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.385 7.839 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.275 6.582 -2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.066 5.059 -5.416 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.609 5.526 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.743 5.920 -6.238 1.00 0.00 H new ATOM 99 N CYS A 8 16.372 11.364 -3.812 1.00 0.00 N ATOM 100 CA CYS A 8 15.137 12.154 -4.012 1.00 0.00 C ATOM 101 C CYS A 8 15.266 13.440 -4.891 1.00 0.00 C ATOM 102 O CYS A 8 16.321 14.078 -4.973 1.00 0.00 O ATOM 103 CB CYS A 8 14.637 12.421 -2.581 1.00 0.00 C ATOM 104 SG CYS A 8 14.152 10.859 -1.825 1.00 0.00 S ATOM 0 H CYS A 8 16.733 11.418 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 8 14.423 11.597 -4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.421 12.897 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.791 13.108 -2.600 1.00 0.00 H new ATOM 109 N HIS A 9 14.165 13.813 -5.552 1.00 0.00 N ATOM 110 CA HIS A 9 14.086 15.052 -6.379 1.00 0.00 C ATOM 111 C HIS A 9 13.759 16.363 -5.561 1.00 0.00 C ATOM 112 O HIS A 9 13.224 16.257 -4.451 1.00 0.00 O ATOM 113 CB HIS A 9 13.088 14.787 -7.549 1.00 0.00 C ATOM 114 CG HIS A 9 11.607 14.595 -7.217 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.674 15.609 -7.350 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.015 13.439 -6.679 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.576 14.965 -6.841 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.675 13.663 -6.434 1.00 0.00 N ATOM 0 H HIS A 9 13.298 13.275 -5.538 1.00 0.00 H new ATOM 0 HA HIS A 9 15.076 15.265 -6.781 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.166 15.621 -8.246 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.427 13.897 -8.078 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.533 12.511 -6.486 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.633 15.486 -6.761 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.963 13.037 -6.057 1.00 0.00 H new HETATM 126 N HYP A 10 14.010 17.608 -6.066 1.00 0.00 N HETATM 127 CA HYP A 10 13.581 18.871 -5.400 1.00 0.00 C HETATM 128 C HYP A 10 12.101 18.970 -4.898 1.00 0.00 C HETATM 129 O HYP A 10 11.161 18.508 -5.552 1.00 0.00 O HETATM 130 CB HYP A 10 13.942 19.957 -6.440 1.00 0.00 C HETATM 131 CG HYP A 10 14.351 19.224 -7.715 1.00 0.00 C HETATM 132 CD HYP A 10 14.837 17.859 -7.258 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.380 19.931 -8.397 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.901 17.866 -7.020 1.00 0.00 H new HETATM 0 HD22 HYP A 10 14.687 17.098 -8.024 1.00 0.00 H new HETATM 0 HG HYP A 10 13.522 19.140 -8.417 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.628 19.443 -9.210 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.091 20.613 -6.626 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.755 20.585 -6.077 1.00 0.00 H new HETATM 0 HA HYP A 10 14.090 18.969 -4.441 1.00 0.00 H new ATOM 141 N CYS A 11 11.920 19.551 -3.706 1.00 0.00 N ATOM 142 CA CYS A 11 10.634 19.527 -2.970 1.00 0.00 C ATOM 143 C CYS A 11 9.599 20.570 -3.472 1.00 0.00 C ATOM 144 O CYS A 11 9.878 21.717 -3.832 1.00 0.00 O ATOM 145 CB CYS A 11 11.012 19.757 -1.494 1.00 0.00 C ATOM 146 SG CYS A 11 12.142 18.476 -0.903 1.00 0.00 S ATOM 147 OXT CYS A 11 8.330 20.075 -3.473 1.00 0.00 O ATOM 0 H CYS A 11 12.659 20.055 -3.216 1.00 0.00 H new ATOM 0 HA CYS A 11 10.126 18.575 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.478 20.736 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.111 19.762 -0.881 1.00 0.00 H new TER 153 CYS A 11