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 -21:sc= 1.26 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -133:sc= -1.73 (180deg=-4.35!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.220 -2.139 -5.881 1.00 0.00 N ATOM 23 CA VAL A 3 1.302 -1.540 -4.931 1.00 0.00 C ATOM 24 C VAL A 3 0.744 -2.613 -4.009 1.00 0.00 C ATOM 25 O VAL A 3 0.406 -3.709 -4.452 1.00 0.00 O ATOM 26 CB VAL A 3 0.133 -0.825 -5.643 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.679 0.004 -4.657 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.642 0.044 -6.784 1.00 0.00 C ATOM 0 HA VAL A 3 1.857 -0.799 -4.355 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.521 -1.589 -6.063 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.496 0.498 -5.183 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.086 -0.647 -3.883 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.037 0.756 -4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.200 0.537 -7.270 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.326 0.797 -6.391 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.166 -0.578 -7.510 1.00 0.00 H new ATOM 38 N CYS A 4 0.653 -2.297 -2.735 1.00 0.00 N ATOM 39 CA CYS A 4 0.140 -3.227 -1.750 1.00 0.00 C ATOM 40 C CYS A 4 -0.824 -2.503 -0.820 1.00 0.00 C ATOM 41 O CYS A 4 -0.590 -1.355 -0.444 1.00 0.00 O ATOM 42 CB CYS A 4 1.300 -3.867 -0.974 1.00 0.00 C ATOM 43 SG CYS A 4 2.478 -2.678 -0.253 1.00 0.00 S ATOM 0 H CYS A 4 0.931 -1.393 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.405 -4.028 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.889 -4.482 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.842 -4.535 -1.643 1.00 0.00 H new ATOM 0 HG CYS A 4 2.381 -1.540 -0.874 1.00 0.00 H new ATOM 48 N CYS A 5 -1.923 -3.152 -0.475 1.00 0.00 N ATOM 49 CA CYS A 5 -2.918 -2.536 0.383 1.00 0.00 C ATOM 50 C CYS A 5 -2.805 -3.087 1.795 1.00 0.00 C ATOM 51 O CYS A 5 -2.990 -4.279 2.027 1.00 0.00 O ATOM 52 CB CYS A 5 -4.318 -2.780 -0.184 1.00 0.00 C ATOM 53 SG CYS A 5 -4.460 -2.429 -1.971 1.00 0.00 S ATOM 0 H CYS A 5 -2.147 -4.101 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.742 -1.461 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.597 -3.818 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.032 -2.159 0.357 1.00 0.00 H new ATOM 58 N GLY A 6 -2.479 -2.205 2.727 1.00 0.00 N ATOM 59 CA GLY A 6 -2.320 -2.601 4.112 1.00 0.00 C ATOM 60 C GLY A 6 -3.544 -2.309 4.957 1.00 0.00 C ATOM 61 O GLY A 6 -4.581 -2.953 4.808 1.00 0.00 O ATOM 0 H GLY A 6 -2.320 -1.214 2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.101 -3.668 4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.461 -2.082 4.536 1.00 0.00 H new ATOM 65 N TYR A 7 -3.407 -1.336 5.851 1.00 0.00 N ATOM 66 CA TYR A 7 -4.477 -0.923 6.760 1.00 0.00 C ATOM 67 C TYR A 7 -5.604 -0.186 6.030 1.00 0.00 C ATOM 68 O TYR A 7 -5.924 0.959 6.349 1.00 0.00 O ATOM 69 CB TYR A 7 -3.903 -0.054 7.889 1.00 0.00 C ATOM 70 CG TYR A 7 -2.813 0.911 7.448 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.030 1.837 6.434 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.561 0.887 8.053 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.034 2.709 6.036 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.561 1.756 7.660 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.802 2.664 6.651 1.00 0.00 C ATOM 76 OH TYR A 7 0.193 3.529 6.257 1.00 0.00 O ATOM 0 H TYR A 7 -2.544 -0.805 5.968 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.913 -1.826 7.188 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.715 0.516 8.341 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.502 -0.706 8.665 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.994 1.876 5.949 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.367 0.177 8.843 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.221 3.422 5.247 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.405 1.724 8.141 1.00 0.00 H new ATOM 0 HH TYR A 7 0.998 3.367 6.792 1.00 0.00 H new ATOM 86 N LYS A 8 -6.191 -0.862 5.048 1.00 0.00 N ATOM 87 CA LYS A 8 -7.281 -0.311 4.243 1.00 0.00 C ATOM 88 C LYS A 8 -6.792 0.848 3.388 1.00 0.00 C ATOM 89 O LYS A 8 -7.541 1.780 3.095 1.00 0.00 O ATOM 90 CB LYS A 8 -8.445 0.154 5.125 1.00 0.00 C ATOM 91 CG LYS A 8 -9.217 -0.974 5.787 1.00 0.00 C ATOM 92 CD LYS A 8 -10.305 -0.450 6.721 1.00 0.00 C ATOM 93 CE LYS A 8 -11.369 0.360 5.983 1.00 0.00 C ATOM 94 NZ LYS A 8 -10.904 1.736 5.635 1.00 0.00 N ATOM 0 H LYS A 8 -5.925 -1.811 4.785 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.637 -1.108 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.057 0.816 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.133 0.742 4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.669 -1.603 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.528 -1.604 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.779 -1.290 7.228 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.849 0.172 7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.653 -0.165 5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.263 0.428 6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.637 2.426 5.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.028 1.948 6.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.723 1.793 4.612 1.00 0.00 H new ATOM 108 N LEU A 9 -5.534 0.771 2.987 1.00 0.00 N ATOM 109 CA LEU A 9 -4.924 1.794 2.157 1.00 0.00 C ATOM 110 C LEU A 9 -3.839 1.162 1.300 1.00 0.00 C ATOM 111 O LEU A 9 -2.962 0.465 1.811 1.00 0.00 O ATOM 112 CB LEU A 9 -4.331 2.911 3.022 1.00 0.00 C ATOM 113 CG LEU A 9 -3.699 4.070 2.248 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.746 4.792 1.412 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.019 5.038 3.204 1.00 0.00 C ATOM 0 H LEU A 9 -4.910 0.001 3.227 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.687 2.233 1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.118 3.309 3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.575 2.478 3.678 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.946 3.663 1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.276 5.612 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.189 4.094 0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.524 5.187 2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.574 5.857 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.755 5.437 3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.240 4.515 3.758 1.00 0.00 H new ATOM 127 N CYS A 10 -3.911 1.390 0.002 1.00 0.00 N ATOM 128 CA CYS A 10 -2.936 0.831 -0.915 1.00 0.00 C ATOM 129 C CYS A 10 -1.780 1.801 -1.120 1.00 0.00 C ATOM 130 O CYS A 10 -1.981 2.999 -1.315 1.00 0.00 O ATOM 131 CB CYS A 10 -3.597 0.480 -2.244 1.00 0.00 C ATOM 132 SG CYS A 10 -5.120 -0.509 -2.065 1.00 0.00 S ATOM 0 H CYS A 10 -4.634 1.958 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.535 -0.086 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.833 1.401 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.886 -0.072 -2.859 1.00 0.00 H new ATOM 137 N HIS A 11 -0.575 1.273 -1.050 1.00 0.00 N ATOM 138 CA HIS A 11 0.634 2.061 -1.204 1.00 0.00 C ATOM 139 C HIS A 11 1.724 1.179 -1.796 1.00 0.00 C ATOM 140 O HIS A 11 1.748 -0.015 -1.529 1.00 0.00 O ATOM 141 CB HIS A 11 1.069 2.596 0.169 1.00 0.00 C ATOM 142 CG HIS A 11 2.283 3.476 0.143 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.291 4.737 -0.418 1.00 0.00 N ATOM 144 CD2 HIS A 11 3.537 3.269 0.614 1.00 0.00 C ATOM 145 CE1 HIS A 11 3.495 5.264 -0.294 1.00 0.00 C ATOM 146 NE2 HIS A 11 4.268 4.396 0.329 1.00 0.00 N ATOM 0 H HIS A 11 -0.404 0.281 -0.884 1.00 0.00 H new ATOM 0 HA HIS A 11 0.453 2.905 -1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.241 3.155 0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.264 1.750 0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.894 2.384 1.119 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.796 6.241 -0.644 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.251 4.539 0.562 1.00 0.00 H new