USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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 HE2:sc= 0.434 K(o=0.43,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.224 3.210 0.835 1.00 0.00 N ATOM 41 CA CYS A 4 -3.014 2.248 0.090 1.00 0.00 C ATOM 42 C CYS A 4 -2.340 0.878 0.101 1.00 0.00 C ATOM 43 O CYS A 4 -1.209 0.722 -0.365 1.00 0.00 O ATOM 44 CB CYS A 4 -3.200 2.741 -1.348 1.00 0.00 C ATOM 45 SG CYS A 4 -4.024 4.363 -1.475 1.00 0.00 S ATOM 0 HA CYS A 4 -3.991 2.149 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.224 2.802 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.783 2.005 -1.901 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.135 4.697 -2.727 1.00 0.00 H new ATOM 50 N CYS A 5 -3.030 -0.114 0.636 1.00 0.00 N ATOM 51 CA CYS A 5 -2.486 -1.461 0.699 1.00 0.00 C ATOM 52 C CYS A 5 -2.924 -2.271 -0.513 1.00 0.00 C ATOM 53 O CYS A 5 -4.115 -2.474 -0.735 1.00 0.00 O ATOM 54 CB CYS A 5 -2.927 -2.153 1.992 1.00 0.00 C ATOM 55 SG CYS A 5 -2.410 -1.283 3.509 1.00 0.00 S ATOM 0 H CYS A 5 -3.965 -0.014 1.032 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.398 -1.395 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.013 -2.246 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.520 -3.164 2.008 1.00 0.00 H new ATOM 60 N GLY A 6 -1.954 -2.726 -1.294 1.00 0.00 N ATOM 61 CA GLY A 6 -2.256 -3.513 -2.474 1.00 0.00 C ATOM 62 C GLY A 6 -2.214 -4.998 -2.184 1.00 0.00 C ATOM 63 O GLY A 6 -2.843 -5.469 -1.239 1.00 0.00 O ATOM 0 H GLY A 6 -0.960 -2.564 -1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.244 -3.243 -2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.541 -3.276 -3.262 1.00 0.00 H new ATOM 67 N TYR A 7 -1.449 -5.729 -2.985 1.00 0.00 N ATOM 68 CA TYR A 7 -1.288 -7.171 -2.817 1.00 0.00 C ATOM 69 C TYR A 7 -0.378 -7.455 -1.628 1.00 0.00 C ATOM 70 O TYR A 7 0.724 -7.976 -1.785 1.00 0.00 O ATOM 71 CB TYR A 7 -0.712 -7.809 -4.088 1.00 0.00 C ATOM 72 CG TYR A 7 -1.654 -7.800 -5.276 1.00 0.00 C ATOM 73 CD1 TYR A 7 -2.157 -6.610 -5.790 1.00 0.00 C ATOM 74 CD2 TYR A 7 -2.041 -8.989 -5.882 1.00 0.00 C ATOM 75 CE1 TYR A 7 -3.016 -6.606 -6.872 1.00 0.00 C ATOM 76 CE2 TYR A 7 -2.899 -8.993 -6.965 1.00 0.00 C ATOM 77 CZ TYR A 7 -3.383 -7.799 -7.455 1.00 0.00 C ATOM 78 OH TYR A 7 -4.239 -7.798 -8.532 1.00 0.00 O ATOM 0 H TYR A 7 -0.923 -5.342 -3.768 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.269 -7.609 -2.631 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.203 -7.283 -4.361 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.434 -8.840 -3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.871 -5.673 -5.336 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.665 -9.926 -5.500 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.398 -5.673 -7.259 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.189 -9.926 -7.425 1.00 0.00 H new ATOM 0 HH TYR A 7 -4.396 -8.720 -8.826 1.00 0.00 H new ATOM 88 N LYS A 8 -0.852 -7.064 -0.449 1.00 0.00 N ATOM 89 CA LYS A 8 -0.115 -7.217 0.806 1.00 0.00 C ATOM 90 C LYS A 8 1.074 -6.266 0.833 1.00 0.00 C ATOM 91 O LYS A 8 2.100 -6.544 1.449 1.00 0.00 O ATOM 92 CB LYS A 8 0.358 -8.663 1.007 1.00 0.00 C ATOM 93 CG LYS A 8 -0.772 -9.667 1.172 1.00 0.00 C ATOM 94 CD LYS A 8 -0.241 -11.087 1.275 1.00 0.00 C ATOM 95 CE LYS A 8 0.708 -11.246 2.453 1.00 0.00 C ATOM 96 NZ LYS A 8 1.305 -12.608 2.507 1.00 0.00 N ATOM 0 H LYS A 8 -1.767 -6.628 -0.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.791 -6.971 1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.969 -8.956 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.999 -8.705 1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.347 -9.426 2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.454 -9.592 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.075 -11.781 1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.276 -11.351 0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.503 -10.504 2.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.171 -11.048 3.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.945 -12.674 3.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.548 -13.315 2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.839 -12.788 1.633 1.00 0.00 H new ATOM 110 N LEU A 9 0.911 -5.135 0.160 1.00 0.00 N ATOM 111 CA LEU A 9 1.949 -4.119 0.091 1.00 0.00 C ATOM 112 C LEU A 9 1.350 -2.743 0.330 1.00 0.00 C ATOM 113 O LEU A 9 0.819 -2.106 -0.588 1.00 0.00 O ATOM 114 CB LEU A 9 2.649 -4.159 -1.270 1.00 0.00 C ATOM 115 CG LEU A 9 3.452 -5.430 -1.546 1.00 0.00 C ATOM 116 CD1 LEU A 9 3.883 -5.484 -3.003 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.665 -5.504 -0.630 1.00 0.00 C ATOM 0 H LEU A 9 0.060 -4.898 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 9 2.687 -4.324 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.898 -4.045 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.318 -3.302 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 9 2.813 -6.290 -1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.453 -6.396 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.001 -5.477 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.504 -4.618 -3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.225 -6.415 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.304 -4.638 -0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.336 -5.512 0.409 1.00 0.00 H new ATOM 129 N CYS A 10 1.426 -2.294 1.566 1.00 0.00 N ATOM 130 CA CYS A 10 0.889 -0.997 1.942 1.00 0.00 C ATOM 131 C CYS A 10 1.845 0.118 1.542 1.00 0.00 C ATOM 132 O CYS A 10 3.035 0.069 1.840 1.00 0.00 O ATOM 133 CB CYS A 10 0.611 -0.950 3.445 1.00 0.00 C ATOM 134 SG CYS A 10 -0.641 -2.153 4.001 1.00 0.00 S ATOM 0 H CYS A 10 1.857 -2.810 2.333 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.051 -0.848 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.541 -1.133 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.281 0.054 3.713 1.00 0.00 H new ATOM 139 N HIS A 11 1.309 1.116 0.860 1.00 0.00 N ATOM 140 CA HIS A 11 2.089 2.258 0.401 1.00 0.00 C ATOM 141 C HIS A 11 1.140 3.385 0.029 1.00 0.00 C ATOM 142 O HIS A 11 0.097 3.135 -0.565 1.00 0.00 O ATOM 143 CB HIS A 11 2.969 1.883 -0.806 1.00 0.00 C ATOM 144 CG HIS A 11 2.201 1.515 -2.046 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.399 0.396 -2.139 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.110 2.140 -3.245 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.850 0.348 -3.338 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.264 1.394 -4.028 1.00 0.00 N ATOM 0 H HIS A 11 0.322 1.160 0.608 1.00 0.00 H new ATOM 0 HA HIS A 11 2.752 2.580 1.205 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.625 2.722 -1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.608 1.045 -0.527 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.253 -0.288 -1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.609 3.054 -3.531 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.176 -0.417 -3.694 1.00 0.00 H new