USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 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+ -169:sc= 0 (180deg=-0.121) 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 HD1:sc= -0.0259 X(o=-0.026,f=-0.39) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.672 10.966 -0.126 1.00 0.00 N ATOM 2 CA VAL A 1 9.528 12.180 0.046 1.00 0.00 C ATOM 3 C VAL A 1 10.937 11.742 0.546 1.00 0.00 C ATOM 4 O VAL A 1 11.890 11.662 -0.233 1.00 0.00 O ATOM 5 CB VAL A 1 8.819 13.290 0.912 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.679 14.556 1.151 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.486 13.777 0.321 1.00 0.00 C ATOM 0 H1 VAL A 1 7.801 11.224 -0.632 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.191 10.250 -0.674 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.428 10.578 0.808 1.00 0.00 H new ATOM 0 HA VAL A 1 9.678 12.674 -0.914 1.00 0.00 H new ATOM 0 HB VAL A 1 8.652 12.770 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.117 15.269 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.595 14.280 1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.931 15.011 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.057 14.540 0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.660 14.200 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.795 12.938 0.241 1.00 0.00 H new ATOM 18 N CYS A 2 11.076 11.468 1.850 1.00 0.00 N ATOM 19 CA CYS A 2 12.389 11.415 2.529 1.00 0.00 C ATOM 20 C CYS A 2 12.983 9.971 2.534 1.00 0.00 C ATOM 21 O CYS A 2 12.808 9.201 3.483 1.00 0.00 O ATOM 22 CB CYS A 2 12.097 12.066 3.896 1.00 0.00 C ATOM 23 SG CYS A 2 13.583 12.103 4.912 1.00 0.00 S ATOM 0 H CYS A 2 10.287 11.276 2.467 1.00 0.00 H new ATOM 0 HA CYS A 2 13.194 11.955 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.725 13.080 3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.313 11.510 4.410 1.00 0.00 H new ATOM 28 N CYS A 3 13.643 9.606 1.422 1.00 0.00 N ATOM 29 CA CYS A 3 14.145 8.229 1.187 1.00 0.00 C ATOM 30 C CYS A 3 15.594 7.959 1.712 1.00 0.00 C ATOM 31 O CYS A 3 15.763 7.165 2.641 1.00 0.00 O ATOM 32 CB CYS A 3 13.885 7.901 -0.302 1.00 0.00 C ATOM 33 SG CYS A 3 14.900 8.820 -1.480 1.00 0.00 S ATOM 0 H CYS A 3 13.846 10.251 0.658 1.00 0.00 H new ATOM 0 HA CYS A 3 13.595 7.517 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.052 6.835 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.835 8.095 -0.522 1.00 0.00 H new ATOM 38 N GLY A 4 16.630 8.614 1.172 1.00 0.00 N ATOM 39 CA GLY A 4 18.047 8.374 1.581 1.00 0.00 C ATOM 40 C GLY A 4 19.088 8.588 0.470 1.00 0.00 C ATOM 41 O GLY A 4 20.001 9.400 0.621 1.00 0.00 O ATOM 0 H GLY A 4 16.526 9.322 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.286 9.035 2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.135 7.352 1.949 1.00 0.00 H new ATOM 45 N TYR A 5 18.948 7.876 -0.655 1.00 0.00 N ATOM 46 CA TYR A 5 19.639 8.222 -1.934 1.00 0.00 C ATOM 47 C TYR A 5 19.425 9.705 -2.409 1.00 0.00 C ATOM 48 O TYR A 5 18.323 10.248 -2.287 1.00 0.00 O ATOM 49 CB TYR A 5 19.238 7.178 -3.019 1.00 0.00 C ATOM 50 CG TYR A 5 17.743 7.042 -3.386 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.159 7.812 -4.399 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.956 6.121 -2.689 1.00 0.00 C ATOM 53 CE1 TYR A 5 15.805 7.656 -4.707 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.611 5.962 -3.004 1.00 0.00 C ATOM 55 CZ TYR A 5 15.036 6.724 -4.014 1.00 0.00 C ATOM 56 OH TYR A 5 13.715 6.542 -4.325 1.00 0.00 O ATOM 0 H TYR A 5 18.359 7.046 -0.720 1.00 0.00 H new ATOM 0 HA TYR A 5 20.713 8.169 -1.755 1.00 0.00 H new ATOM 0 HB2 TYR A 5 19.784 7.420 -3.931 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.589 6.201 -2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 5 17.756 8.528 -4.944 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.396 5.529 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.355 8.258 -5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.012 5.245 -2.463 1.00 0.00 H new ATOM 0 HH TYR A 5 13.334 5.852 -3.742 1.00 0.00 H new ATOM 66 N LYS A 6 20.470 10.362 -2.939 1.00 0.00 N ATOM 67 CA LYS A 6 20.479 11.853 -3.129 1.00 0.00 C ATOM 68 C LYS A 6 19.649 12.463 -4.329 1.00 0.00 C ATOM 69 O LYS A 6 19.914 13.566 -4.816 1.00 0.00 O ATOM 70 CB LYS A 6 21.969 12.306 -3.126 1.00 0.00 C ATOM 71 CG LYS A 6 22.852 11.989 -1.890 1.00 0.00 C ATOM 72 CD LYS A 6 22.712 12.914 -0.666 1.00 0.00 C ATOM 73 CE LYS A 6 21.442 12.697 0.177 1.00 0.00 C ATOM 74 NZ LYS A 6 21.591 13.359 1.487 1.00 0.00 N ATOM 0 H LYS A 6 21.325 9.901 -3.248 1.00 0.00 H new ATOM 0 HA LYS A 6 19.915 12.270 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.450 11.860 -3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 6 21.984 13.386 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.632 10.971 -1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.895 12.005 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.583 12.776 -0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.729 13.949 -1.009 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.574 13.098 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.265 11.631 0.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.731 13.209 2.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.409 12.957 1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.739 14.379 1.346 1.00 0.00 H new ATOM 87 N LEU A 7 18.575 11.790 -4.747 1.00 0.00 N ATOM 88 CA LEU A 7 17.325 12.447 -5.237 1.00 0.00 C ATOM 89 C LEU A 7 16.361 12.972 -4.100 1.00 0.00 C ATOM 90 O LEU A 7 15.599 13.917 -4.329 1.00 0.00 O ATOM 91 CB LEU A 7 16.614 11.420 -6.166 1.00 0.00 C ATOM 92 CG LEU A 7 17.376 11.001 -7.454 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.764 9.742 -8.072 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.360 12.120 -8.500 1.00 0.00 C ATOM 0 H LEU A 7 18.531 10.771 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 7 17.598 13.357 -5.771 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.408 10.521 -5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.651 11.837 -6.461 1.00 0.00 H new ATOM 0 HG LEU A 7 18.406 10.798 -7.159 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.317 9.472 -8.972 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.816 8.923 -7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.722 9.933 -8.330 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.901 11.795 -9.389 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.329 12.353 -8.768 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.838 13.009 -8.089 1.00 0.00 H new ATOM 106 N CYS A 8 16.392 12.390 -2.884 1.00 0.00 N ATOM 107 CA CYS A 8 15.788 12.981 -1.667 1.00 0.00 C ATOM 108 C CYS A 8 16.820 13.874 -0.898 1.00 0.00 C ATOM 109 O CYS A 8 17.862 13.388 -0.444 1.00 0.00 O ATOM 110 CB CYS A 8 15.311 11.801 -0.797 1.00 0.00 C ATOM 111 SG CYS A 8 14.247 10.690 -1.737 1.00 0.00 S ATOM 0 H CYS A 8 16.840 11.489 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 8 14.955 13.635 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.173 11.251 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.770 12.180 0.070 1.00 0.00 H new ATOM 116 N HIS A 9 16.522 15.172 -0.739 1.00 0.00 N ATOM 117 CA HIS A 9 17.342 16.097 0.101 1.00 0.00 C ATOM 118 C HIS A 9 16.477 16.732 1.252 1.00 0.00 C ATOM 119 O HIS A 9 16.638 16.259 2.384 1.00 0.00 O ATOM 120 CB HIS A 9 18.145 17.092 -0.781 1.00 0.00 C ATOM 121 CG HIS A 9 19.410 16.555 -1.435 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.460 16.142 -2.756 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.700 16.622 -0.886 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.813 15.991 -2.892 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.634 16.239 -1.830 1.00 0.00 N ATOM 0 H HIS A 9 15.717 15.619 -1.178 1.00 0.00 H new ATOM 0 HA HIS A 9 18.112 15.534 0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.485 17.460 -1.567 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.417 17.950 -0.166 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.929 16.928 0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.230 15.676 -3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.648 16.163 -1.755 1.00 0.00 H new HETATM 133 N HYP A 10 15.557 17.731 1.078 1.00 0.00 N HETATM 134 CA HYP A 10 14.767 18.315 2.199 1.00 0.00 C HETATM 135 C HYP A 10 13.683 17.341 2.780 1.00 0.00 C HETATM 136 O HYP A 10 12.740 16.942 2.087 1.00 0.00 O HETATM 137 CB HYP A 10 14.213 19.602 1.555 1.00 0.00 C HETATM 138 CG HYP A 10 14.091 19.285 0.067 1.00 0.00 C HETATM 139 CD HYP A 10 15.283 18.376 -0.218 1.00 0.00 C HETATM 140 OD1 HYP A 10 14.152 20.473 -0.710 1.00 0.00 O HETATM 0 HD23 HYP A 10 16.143 18.945 -0.571 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.049 17.641 -0.988 1.00 0.00 H new HETATM 0 HG HYP A 10 13.141 18.814 -0.187 1.00 0.00 H new HETATM 0 HD1 HYP A 10 14.074 20.247 -1.660 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.246 19.871 1.981 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.881 20.446 1.724 1.00 0.00 H new HETATM 0 HA HYP A 10 15.351 18.515 3.097 1.00 0.00 H new ATOM 148 N CYS A 11 13.875 16.900 4.032 1.00 0.00 N ATOM 149 CA CYS A 11 13.155 15.729 4.591 1.00 0.00 C ATOM 150 C CYS A 11 11.746 16.026 5.175 1.00 0.00 C ATOM 151 O CYS A 11 10.732 15.428 4.821 1.00 0.00 O ATOM 152 CB CYS A 11 14.111 15.095 5.622 1.00 0.00 C ATOM 153 SG CYS A 11 13.428 13.559 6.279 1.00 0.00 S ATOM 154 OXT CYS A 11 11.748 16.959 6.173 1.00 0.00 O ATOM 0 H CYS A 11 14.526 17.335 4.686 1.00 0.00 H new ATOM 0 HA CYS A 11 12.915 15.039 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 11 15.076 14.898 5.155 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.289 15.796 6.437 1.00 0.00 H new TER 160 CYS A 11