USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.190 3.271 0.750 1.00 0.00 N ATOM 41 CA CYS A 4 -2.897 2.447 -0.214 1.00 0.00 C ATOM 42 C CYS A 4 -2.306 1.039 -0.221 1.00 0.00 C ATOM 43 O CYS A 4 -1.264 0.792 -0.831 1.00 0.00 O ATOM 44 CB CYS A 4 -2.817 3.078 -1.610 1.00 0.00 C ATOM 45 SG CYS A 4 -3.468 4.782 -1.690 1.00 0.00 S ATOM 0 HA CYS A 4 -3.947 2.383 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.777 3.081 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.371 2.455 -2.312 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.357 5.232 -2.904 1.00 0.00 H new ATOM 50 N CYS A 5 -2.956 0.125 0.481 1.00 0.00 N ATOM 51 CA CYS A 5 -2.480 -1.247 0.562 1.00 0.00 C ATOM 52 C CYS A 5 -2.877 -2.024 -0.688 1.00 0.00 C ATOM 53 O CYS A 5 -4.059 -2.158 -0.998 1.00 0.00 O ATOM 54 CB CYS A 5 -3.039 -1.925 1.816 1.00 0.00 C ATOM 55 SG CYS A 5 -2.712 -1.006 3.359 1.00 0.00 S ATOM 0 H CYS A 5 -3.813 0.308 1.002 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.392 -1.237 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.116 -2.051 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.609 -2.923 1.900 1.00 0.00 H new ATOM 60 N GLY A 6 -1.879 -2.522 -1.406 1.00 0.00 N ATOM 61 CA GLY A 6 -2.134 -3.269 -2.620 1.00 0.00 C ATOM 62 C GLY A 6 -2.036 -4.768 -2.415 1.00 0.00 C ATOM 63 O GLY A 6 -2.726 -5.335 -1.568 1.00 0.00 O ATOM 0 H GLY A 6 -0.893 -2.421 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.128 -3.021 -2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.421 -2.964 -3.386 1.00 0.00 H new ATOM 67 N TYR A 7 -1.167 -5.403 -3.194 1.00 0.00 N ATOM 68 CA TYR A 7 -0.951 -6.843 -3.125 1.00 0.00 C ATOM 69 C TYR A 7 -0.153 -7.212 -1.876 1.00 0.00 C ATOM 70 O TYR A 7 0.994 -7.656 -1.957 1.00 0.00 O ATOM 71 CB TYR A 7 -0.236 -7.340 -4.390 1.00 0.00 C ATOM 72 CG TYR A 7 -0.024 -8.840 -4.429 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.059 -9.719 -4.127 1.00 0.00 C ATOM 74 CD2 TYR A 7 1.215 -9.376 -4.758 1.00 0.00 C ATOM 75 CE1 TYR A 7 -0.863 -11.086 -4.153 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.418 -10.741 -4.783 1.00 0.00 C ATOM 77 CZ TYR A 7 0.377 -11.592 -4.480 1.00 0.00 C ATOM 78 OH TYR A 7 0.578 -12.953 -4.498 1.00 0.00 O ATOM 0 H TYR A 7 -0.592 -4.932 -3.892 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.923 -7.332 -3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.816 -7.043 -5.263 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.732 -6.844 -4.466 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.031 -9.326 -3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.033 -8.713 -4.998 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.677 -11.755 -3.918 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.388 -11.140 -5.039 1.00 0.00 H new ATOM 0 HH TYR A 7 1.506 -13.143 -4.749 1.00 0.00 H new ATOM 88 N LYS A 8 -0.779 -7.005 -0.727 1.00 0.00 N ATOM 89 CA LYS A 8 -0.170 -7.298 0.570 1.00 0.00 C ATOM 90 C LYS A 8 1.020 -6.370 0.814 1.00 0.00 C ATOM 91 O LYS A 8 2.078 -6.786 1.288 1.00 0.00 O ATOM 92 CB LYS A 8 0.255 -8.772 0.635 1.00 0.00 C ATOM 93 CG LYS A 8 0.674 -9.252 2.016 1.00 0.00 C ATOM 94 CD LYS A 8 1.359 -10.606 1.939 1.00 0.00 C ATOM 95 CE LYS A 8 2.606 -10.542 1.068 1.00 0.00 C ATOM 96 NZ LYS A 8 3.226 -11.881 0.881 1.00 0.00 N ATOM 0 H LYS A 8 -1.725 -6.629 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.904 -7.123 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.572 -9.390 0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.084 -8.928 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.348 -8.525 2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.201 -9.320 2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.629 -10.938 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.667 -11.344 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.347 -10.123 0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.331 -9.867 1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.072 -11.791 0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.497 -12.270 1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.544 -12.519 0.423 1.00 0.00 H new ATOM 110 N LEU A 9 0.825 -5.103 0.489 1.00 0.00 N ATOM 111 CA LEU A 9 1.853 -4.092 0.665 1.00 0.00 C ATOM 112 C LEU A 9 1.209 -2.716 0.682 1.00 0.00 C ATOM 113 O LEU A 9 0.615 -2.287 -0.307 1.00 0.00 O ATOM 114 CB LEU A 9 2.892 -4.174 -0.460 1.00 0.00 C ATOM 115 CG LEU A 9 4.050 -3.178 -0.352 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.867 -3.436 0.905 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.933 -3.254 -1.588 1.00 0.00 C ATOM 0 H LEU A 9 -0.047 -4.748 0.097 1.00 0.00 H new ATOM 0 HA LEU A 9 2.363 -4.267 1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.303 -5.183 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.386 -4.016 -1.412 1.00 0.00 H new ATOM 0 HG LEU A 9 3.633 -2.173 -0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.684 -2.717 0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.229 -3.330 1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.274 -4.447 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.751 -2.540 -1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.339 -4.261 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.342 -3.016 -2.472 1.00 0.00 H new ATOM 129 N CYS A 10 1.310 -2.036 1.809 1.00 0.00 N ATOM 130 CA CYS A 10 0.722 -0.717 1.950 1.00 0.00 C ATOM 131 C CYS A 10 1.696 0.364 1.501 1.00 0.00 C ATOM 132 O CYS A 10 2.837 0.423 1.958 1.00 0.00 O ATOM 133 CB CYS A 10 0.287 -0.488 3.396 1.00 0.00 C ATOM 134 SG CYS A 10 -0.918 -1.715 4.001 1.00 0.00 S ATOM 0 H CYS A 10 1.794 -2.375 2.640 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.157 -0.660 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.167 -0.509 4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.147 0.508 3.482 1.00 0.00 H new ATOM 139 N HIS A 11 1.238 1.213 0.598 1.00 0.00 N ATOM 140 CA HIS A 11 2.052 2.295 0.069 1.00 0.00 C ATOM 141 C HIS A 11 1.149 3.454 -0.323 1.00 0.00 C ATOM 142 O HIS A 11 0.166 3.253 -1.021 1.00 0.00 O ATOM 143 CB HIS A 11 2.844 1.803 -1.153 1.00 0.00 C ATOM 144 CG HIS A 11 3.720 2.845 -1.781 1.00 0.00 C ATOM 145 ND1 HIS A 11 4.835 3.370 -1.160 1.00 0.00 N ATOM 146 CD2 HIS A 11 3.635 3.464 -2.983 1.00 0.00 C ATOM 147 CE1 HIS A 11 5.394 4.268 -1.951 1.00 0.00 C ATOM 148 NE2 HIS A 11 4.687 4.343 -3.063 1.00 0.00 N ATOM 0 H HIS A 11 0.295 1.173 0.211 1.00 0.00 H new ATOM 0 HA HIS A 11 2.757 2.629 0.830 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.463 0.957 -0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.143 1.435 -1.902 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.881 3.297 -3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.280 4.844 -1.726 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.889 4.955 -3.854 1.00 0.00 H new