USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= -0.0393 (180deg=-0.193) USER MOD Single : A 11 HIS : no HD1:sc= -0.189 K(o=-0.19,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.046 -2.219 -5.972 1.00 0.00 N ATOM 23 CA VAL A 3 1.249 -1.596 -4.932 1.00 0.00 C ATOM 24 C VAL A 3 0.727 -2.641 -3.954 1.00 0.00 C ATOM 25 O VAL A 3 0.314 -3.733 -4.345 1.00 0.00 O ATOM 26 CB VAL A 3 0.081 -0.782 -5.529 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.854 -1.663 -6.346 1.00 0.00 C ATOM 28 CG2 VAL A 3 -0.685 -0.043 -4.441 1.00 0.00 C ATOM 0 HA VAL A 3 1.895 -0.905 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 3 0.512 -0.042 -6.203 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.664 -1.057 -6.751 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.299 -2.121 -7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.269 -2.443 -5.708 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.502 0.522 -4.891 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.090 -0.762 -3.729 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.013 0.641 -3.923 1.00 0.00 H new ATOM 38 N CYS A 4 0.758 -2.291 -2.687 1.00 0.00 N ATOM 39 CA CYS A 4 0.297 -3.173 -1.630 1.00 0.00 C ATOM 40 C CYS A 4 -0.745 -2.462 -0.781 1.00 0.00 C ATOM 41 O CYS A 4 -0.555 -1.314 -0.385 1.00 0.00 O ATOM 42 CB CYS A 4 1.472 -3.625 -0.750 1.00 0.00 C ATOM 43 SG CYS A 4 2.620 -4.806 -1.547 1.00 0.00 S ATOM 0 H CYS A 4 1.102 -1.389 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.152 -4.056 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.036 -2.745 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.074 -4.082 0.156 1.00 0.00 H new ATOM 0 HG CYS A 4 3.570 -5.115 -0.716 1.00 0.00 H new ATOM 48 N CYS A 5 -1.844 -3.134 -0.505 1.00 0.00 N ATOM 49 CA CYS A 5 -2.906 -2.554 0.293 1.00 0.00 C ATOM 50 C CYS A 5 -2.860 -3.140 1.694 1.00 0.00 C ATOM 51 O CYS A 5 -2.884 -4.358 1.864 1.00 0.00 O ATOM 52 CB CYS A 5 -4.263 -2.822 -0.361 1.00 0.00 C ATOM 53 SG CYS A 5 -4.305 -2.452 -2.148 1.00 0.00 S ATOM 0 H CYS A 5 -2.026 -4.086 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.767 -1.475 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.529 -3.868 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.023 -2.224 0.142 1.00 0.00 H new ATOM 58 N GLY A 6 -2.757 -2.275 2.688 1.00 0.00 N ATOM 59 CA GLY A 6 -2.670 -2.746 4.059 1.00 0.00 C ATOM 60 C GLY A 6 -3.734 -2.168 4.972 1.00 0.00 C ATOM 61 O GLY A 6 -4.806 -2.750 5.134 1.00 0.00 O ATOM 0 H GLY A 6 -2.732 -1.261 2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.750 -3.833 4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.687 -2.496 4.458 1.00 0.00 H new ATOM 65 N TYR A 7 -3.428 -1.027 5.580 1.00 0.00 N ATOM 66 CA TYR A 7 -4.344 -0.356 6.509 1.00 0.00 C ATOM 67 C TYR A 7 -5.526 0.301 5.791 1.00 0.00 C ATOM 68 O TYR A 7 -5.781 1.491 5.957 1.00 0.00 O ATOM 69 CB TYR A 7 -3.580 0.674 7.357 1.00 0.00 C ATOM 70 CG TYR A 7 -2.526 1.465 6.600 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.837 2.168 5.443 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.212 1.505 7.054 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.875 2.887 4.761 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.243 2.222 6.376 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.580 2.910 5.230 1.00 0.00 C ATOM 76 OH TYR A 7 0.381 3.627 4.553 1.00 0.00 O ATOM 0 H TYR A 7 -2.542 -0.539 5.447 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.760 -1.121 7.165 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.297 1.372 7.789 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.099 0.156 8.187 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.850 2.152 5.070 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.944 0.967 7.951 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.137 3.429 3.864 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.773 2.243 6.743 1.00 0.00 H new ATOM 0 HH TYR A 7 1.240 3.540 5.016 1.00 0.00 H new ATOM 86 N LYS A 8 -6.238 -0.498 4.996 1.00 0.00 N ATOM 87 CA LYS A 8 -7.402 -0.036 4.232 1.00 0.00 C ATOM 88 C LYS A 8 -6.997 1.026 3.217 1.00 0.00 C ATOM 89 O LYS A 8 -7.814 1.835 2.780 1.00 0.00 O ATOM 90 CB LYS A 8 -8.492 0.505 5.166 1.00 0.00 C ATOM 91 CG LYS A 8 -9.022 -0.528 6.146 1.00 0.00 C ATOM 92 CD LYS A 8 -10.096 0.059 7.048 1.00 0.00 C ATOM 93 CE LYS A 8 -10.605 -0.965 8.051 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.208 -2.150 7.380 1.00 0.00 N ATOM 0 H LYS A 8 -6.025 -1.486 4.862 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.808 -0.891 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.093 1.352 5.724 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.320 0.881 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.430 -1.376 5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.202 -0.908 6.755 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.694 0.921 7.580 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.927 0.418 6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.782 -1.289 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.347 -0.499 8.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.706 -2.732 8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.882 -1.832 6.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.458 -2.715 6.932 1.00 0.00 H new ATOM 108 N LEU A 9 -5.732 0.999 2.843 1.00 0.00 N ATOM 109 CA LEU A 9 -5.188 1.931 1.878 1.00 0.00 C ATOM 110 C LEU A 9 -4.035 1.269 1.145 1.00 0.00 C ATOM 111 O LEU A 9 -3.216 0.574 1.759 1.00 0.00 O ATOM 112 CB LEU A 9 -4.715 3.212 2.574 1.00 0.00 C ATOM 113 CG LEU A 9 -4.169 4.303 1.647 1.00 0.00 C ATOM 114 CD1 LEU A 9 -5.258 4.808 0.710 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.593 5.450 2.464 1.00 0.00 C ATOM 0 H LEU A 9 -5.052 0.328 3.201 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.964 2.205 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.549 3.625 3.141 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.939 2.949 3.293 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.372 3.873 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.849 5.582 0.061 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.627 3.982 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.079 5.222 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.209 6.218 1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.374 5.876 3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.783 5.079 3.092 1.00 0.00 H new ATOM 127 N CYS A 10 -3.982 1.459 -0.158 1.00 0.00 N ATOM 128 CA CYS A 10 -2.932 0.864 -0.961 1.00 0.00 C ATOM 129 C CYS A 10 -1.755 1.822 -1.096 1.00 0.00 C ATOM 130 O CYS A 10 -1.931 3.023 -1.298 1.00 0.00 O ATOM 131 CB CYS A 10 -3.473 0.468 -2.331 1.00 0.00 C ATOM 132 SG CYS A 10 -4.990 -0.543 -2.257 1.00 0.00 S ATOM 0 H CYS A 10 -4.653 2.020 -0.683 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.578 -0.037 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.677 1.371 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.704 -0.086 -2.869 1.00 0.00 H new ATOM 137 N HIS A 11 -0.560 1.277 -0.967 1.00 0.00 N ATOM 138 CA HIS A 11 0.667 2.048 -1.054 1.00 0.00 C ATOM 139 C HIS A 11 1.742 1.184 -1.700 1.00 0.00 C ATOM 140 O HIS A 11 1.799 -0.014 -1.438 1.00 0.00 O ATOM 141 CB HIS A 11 1.092 2.481 0.362 1.00 0.00 C ATOM 142 CG HIS A 11 2.337 3.318 0.428 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.604 2.828 0.173 1.00 0.00 N ATOM 144 CD2 HIS A 11 2.500 4.627 0.734 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.487 3.797 0.322 1.00 0.00 C ATOM 146 NE2 HIS A 11 3.845 4.898 0.659 1.00 0.00 N ATOM 0 H HIS A 11 -0.412 0.282 -0.798 1.00 0.00 H new ATOM 0 HA HIS A 11 0.518 2.941 -1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.273 3.040 0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.241 1.588 0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.719 5.327 0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.555 3.704 0.190 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.277 5.805 0.836 1.00 0.00 H new