USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (0 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 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 180:sc= -0.174 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 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.276 10.510 5.735 1.00 0.00 N ATOM 2 CA VAL A 1 11.742 10.314 4.335 1.00 0.00 C ATOM 3 C VAL A 1 10.576 9.957 3.344 1.00 0.00 C ATOM 4 O VAL A 1 9.735 9.084 3.603 1.00 0.00 O ATOM 5 CB VAL A 1 12.964 9.333 4.312 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.648 7.862 4.665 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.732 9.356 2.980 1.00 0.00 C ATOM 0 H1 VAL A 1 12.088 10.743 6.342 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.586 11.288 5.766 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.828 9.636 6.077 1.00 0.00 H new ATOM 0 HA VAL A 1 12.105 11.265 3.946 1.00 0.00 H new ATOM 0 HB VAL A 1 13.587 9.732 5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.563 7.272 4.619 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.234 7.810 5.672 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.924 7.465 3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.566 8.656 3.029 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.063 9.068 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.113 10.361 2.797 1.00 0.00 H new ATOM 18 N CYS A 2 10.575 10.611 2.167 1.00 0.00 N ATOM 19 CA CYS A 2 9.667 10.277 1.039 1.00 0.00 C ATOM 20 C CYS A 2 9.972 8.933 0.288 1.00 0.00 C ATOM 21 O CYS A 2 9.052 8.144 0.066 1.00 0.00 O ATOM 22 CB CYS A 2 9.637 11.518 0.118 1.00 0.00 C ATOM 23 SG CYS A 2 11.204 11.788 -0.745 1.00 0.00 S ATOM 0 H CYS A 2 11.203 11.389 1.965 1.00 0.00 H new ATOM 0 HA CYS A 2 8.675 10.061 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.839 11.401 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.398 12.400 0.712 1.00 0.00 H new ATOM 0 HG CYS A 2 11.108 12.842 -1.500 1.00 0.00 H new ATOM 28 N CYS A 3 11.237 8.646 -0.077 1.00 0.00 N ATOM 29 CA CYS A 3 11.615 7.390 -0.788 1.00 0.00 C ATOM 30 C CYS A 3 11.808 6.119 0.114 1.00 0.00 C ATOM 31 O CYS A 3 11.132 5.108 -0.094 1.00 0.00 O ATOM 32 CB CYS A 3 12.816 7.722 -1.704 1.00 0.00 C ATOM 33 SG CYS A 3 14.396 7.787 -0.829 1.00 0.00 S ATOM 0 H CYS A 3 12.025 9.266 0.107 1.00 0.00 H new ATOM 0 HA CYS A 3 10.766 7.065 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.878 6.973 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.638 8.682 -2.188 1.00 0.00 H new ATOM 38 N GLY A 4 12.728 6.163 1.093 1.00 0.00 N ATOM 39 CA GLY A 4 13.134 4.988 1.918 1.00 0.00 C ATOM 40 C GLY A 4 14.635 5.002 2.250 1.00 0.00 C ATOM 41 O GLY A 4 15.003 5.398 3.357 1.00 0.00 O ATOM 0 H GLY A 4 13.222 7.019 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.559 4.980 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.890 4.070 1.384 1.00 0.00 H new ATOM 45 N TYR A 5 15.501 4.640 1.282 1.00 0.00 N ATOM 46 CA TYR A 5 16.963 4.951 1.307 1.00 0.00 C ATOM 47 C TYR A 5 17.311 6.429 1.712 1.00 0.00 C ATOM 48 O TYR A 5 16.851 7.396 1.094 1.00 0.00 O ATOM 49 CB TYR A 5 17.541 4.575 -0.094 1.00 0.00 C ATOM 50 CG TYR A 5 19.021 4.927 -0.342 1.00 0.00 C ATOM 51 CD1 TYR A 5 20.016 4.443 0.512 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.367 5.837 -1.346 1.00 0.00 C ATOM 53 CE1 TYR A 5 21.327 4.886 0.382 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.685 6.258 -1.488 1.00 0.00 C ATOM 55 CZ TYR A 5 21.662 5.797 -0.613 1.00 0.00 C ATOM 56 OH TYR A 5 22.948 6.256 -0.704 1.00 0.00 O ATOM 0 H TYR A 5 15.214 4.121 0.452 1.00 0.00 H new ATOM 0 HA TYR A 5 17.428 4.360 2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 5 17.416 3.502 -0.238 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.940 5.071 -0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.765 3.722 1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.607 6.215 -2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 5 22.088 4.521 1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.950 6.944 -2.279 1.00 0.00 H new ATOM 0 HH TYR A 5 23.019 6.885 -1.452 1.00 0.00 H new ATOM 66 N LYS A 6 18.136 6.571 2.757 1.00 0.00 N ATOM 67 CA LYS A 6 18.283 7.856 3.500 1.00 0.00 C ATOM 68 C LYS A 6 19.184 8.981 2.862 1.00 0.00 C ATOM 69 O LYS A 6 19.435 10.003 3.507 1.00 0.00 O ATOM 70 CB LYS A 6 18.704 7.483 4.951 1.00 0.00 C ATOM 71 CG LYS A 6 17.705 6.640 5.787 1.00 0.00 C ATOM 72 CD LYS A 6 16.525 7.427 6.385 1.00 0.00 C ATOM 73 CE LYS A 6 15.495 6.483 7.024 1.00 0.00 C ATOM 74 NZ LYS A 6 14.614 7.235 7.937 1.00 0.00 N ATOM 0 H LYS A 6 18.719 5.816 3.118 1.00 0.00 H new ATOM 0 HA LYS A 6 17.317 8.359 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.646 6.937 4.899 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.902 8.408 5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.308 5.845 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.250 6.160 6.600 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.894 8.128 7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.046 8.018 5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.901 6.002 6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.007 5.691 7.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.921 6.587 8.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.185 7.674 8.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.113 7.975 7.405 1.00 0.00 H new ATOM 87 N LEU A 7 19.546 8.901 1.575 1.00 0.00 N ATOM 88 CA LEU A 7 19.964 10.097 0.788 1.00 0.00 C ATOM 89 C LEU A 7 18.848 11.181 0.539 1.00 0.00 C ATOM 90 O LEU A 7 19.134 12.371 0.679 1.00 0.00 O ATOM 91 CB LEU A 7 20.608 9.556 -0.513 1.00 0.00 C ATOM 92 CG LEU A 7 21.284 10.580 -1.454 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.461 11.310 -0.787 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.773 9.849 -2.710 1.00 0.00 C ATOM 0 H LEU A 7 19.562 8.029 1.047 1.00 0.00 H new ATOM 0 HA LEU A 7 20.679 10.675 1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 7 21.354 8.811 -0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.835 9.037 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 7 20.544 11.339 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.898 12.016 -1.493 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.105 11.848 0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.216 10.584 -0.486 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.252 10.561 -3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.490 9.079 -2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.925 9.387 -3.215 1.00 0.00 H new ATOM 106 N CYS A 8 17.610 10.782 0.197 1.00 0.00 N ATOM 107 CA CYS A 8 16.477 11.662 -0.203 1.00 0.00 C ATOM 108 C CYS A 8 16.165 13.040 0.486 1.00 0.00 C ATOM 109 O CYS A 8 15.937 14.017 -0.235 1.00 0.00 O ATOM 110 CB CYS A 8 15.270 10.698 -0.145 1.00 0.00 C ATOM 111 SG CYS A 8 15.451 9.391 -1.377 1.00 0.00 S ATOM 0 H CYS A 8 17.352 9.795 0.189 1.00 0.00 H new ATOM 0 HA CYS A 8 16.759 12.097 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.193 10.260 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.347 11.249 -0.323 1.00 0.00 H new ATOM 116 N HIS A 9 16.097 13.147 1.823 1.00 0.00 N ATOM 117 CA HIS A 9 15.517 14.329 2.521 1.00 0.00 C ATOM 118 C HIS A 9 16.535 15.523 2.682 1.00 0.00 C ATOM 119 O HIS A 9 17.684 15.257 3.060 1.00 0.00 O ATOM 120 CB HIS A 9 14.913 13.809 3.866 1.00 0.00 C ATOM 121 CG HIS A 9 13.531 14.365 4.172 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.401 13.959 3.480 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.249 15.476 4.978 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.523 14.923 3.894 1.00 0.00 C ATOM 125 NE2 HIS A 9 11.935 15.869 4.792 1.00 0.00 N ATOM 0 H HIS A 9 16.438 12.425 2.457 1.00 0.00 H new ATOM 0 HA HIS A 9 14.727 14.778 1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.858 12.721 3.832 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.588 14.069 4.681 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.952 15.954 5.644 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.512 14.937 3.515 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.419 16.645 5.207 1.00 0.00 H new