USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -143:sc= 0.1 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.235 11.014 1.854 1.00 0.00 N ATOM 19 CA CYS A 2 12.575 11.201 2.461 1.00 0.00 C ATOM 20 C CYS A 2 13.392 9.873 2.562 1.00 0.00 C ATOM 21 O CYS A 2 13.455 9.226 3.614 1.00 0.00 O ATOM 22 CB CYS A 2 12.227 11.897 3.794 1.00 0.00 C ATOM 23 SG CYS A 2 13.712 12.306 4.724 1.00 0.00 S ATOM 0 HA CYS A 2 13.267 11.800 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.658 12.805 3.595 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.589 11.246 4.391 1.00 0.00 H new ATOM 0 HG CYS A 2 13.380 12.891 5.836 1.00 0.00 H new ATOM 28 N CYS A 3 14.008 9.460 1.442 1.00 0.00 N ATOM 29 CA CYS A 3 14.613 8.108 1.318 1.00 0.00 C ATOM 30 C CYS A 3 15.971 7.868 2.060 1.00 0.00 C ATOM 31 O CYS A 3 16.054 7.011 2.943 1.00 0.00 O ATOM 32 CB CYS A 3 14.622 7.756 -0.188 1.00 0.00 C ATOM 33 SG CYS A 3 15.805 8.712 -1.162 1.00 0.00 S ATOM 0 H CYS A 3 14.104 10.037 0.606 1.00 0.00 H new ATOM 0 HA CYS A 3 13.993 7.404 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.848 6.696 -0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.622 7.914 -0.593 1.00 0.00 H new ATOM 38 N GLY A 4 17.027 8.618 1.727 1.00 0.00 N ATOM 39 CA GLY A 4 18.409 8.345 2.216 1.00 0.00 C ATOM 40 C GLY A 4 19.481 8.732 1.184 1.00 0.00 C ATOM 41 O GLY A 4 20.230 9.687 1.386 1.00 0.00 O ATOM 0 H GLY A 4 16.963 9.431 1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.581 8.898 3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.504 7.286 2.456 1.00 0.00 H new ATOM 45 N TYR A 5 19.525 8.000 0.064 1.00 0.00 N ATOM 46 CA TYR A 5 20.294 8.399 -1.151 1.00 0.00 C ATOM 47 C TYR A 5 19.968 9.835 -1.702 1.00 0.00 C ATOM 48 O TYR A 5 18.800 10.223 -1.822 1.00 0.00 O ATOM 49 CB TYR A 5 20.152 7.277 -2.225 1.00 0.00 C ATOM 50 CG TYR A 5 18.734 6.880 -2.689 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.061 7.623 -3.663 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.094 5.787 -2.097 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.753 7.294 -4.018 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.789 5.459 -2.454 1.00 0.00 C ATOM 55 CZ TYR A 5 16.119 6.213 -3.411 1.00 0.00 C ATOM 56 OH TYR A 5 14.833 5.890 -3.756 1.00 0.00 O ATOM 0 H TYR A 5 19.033 7.112 -0.039 1.00 0.00 H new ATOM 0 HA TYR A 5 21.341 8.493 -0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.715 7.587 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR A 5 20.637 6.382 -1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.556 8.455 -4.142 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.614 5.194 -1.359 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.232 7.877 -4.763 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.297 4.619 -1.987 1.00 0.00 H new ATOM 0 HH TYR A 5 14.542 5.110 -3.240 1.00 0.00 H new ATOM 66 N LYS A 6 21.005 10.623 -2.036 1.00 0.00 N ATOM 67 CA LYS A 6 20.851 12.085 -2.335 1.00 0.00 C ATOM 68 C LYS A 6 20.268 12.503 -3.742 1.00 0.00 C ATOM 69 O LYS A 6 20.530 13.594 -4.257 1.00 0.00 O ATOM 70 CB LYS A 6 22.211 12.763 -1.992 1.00 0.00 C ATOM 71 CG LYS A 6 22.658 12.796 -0.506 1.00 0.00 C ATOM 72 CD LYS A 6 21.793 13.702 0.399 1.00 0.00 C ATOM 73 CE LYS A 6 20.735 12.927 1.200 1.00 0.00 C ATOM 74 NZ LYS A 6 19.807 13.875 1.842 1.00 0.00 N ATOM 0 H LYS A 6 21.965 10.286 -2.110 1.00 0.00 H new ATOM 0 HA LYS A 6 20.041 12.452 -1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.989 12.257 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.171 13.791 -2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.637 11.781 -0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.693 13.136 -0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.442 14.238 1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.296 14.451 -0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.186 12.255 0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.218 12.308 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.540 13.517 2.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.271 14.800 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.954 13.978 1.255 1.00 0.00 H new ATOM 87 N LEU A 7 19.339 11.712 -4.294 1.00 0.00 N ATOM 88 CA LEU A 7 18.130 12.250 -4.991 1.00 0.00 C ATOM 89 C LEU A 7 17.084 12.946 -4.044 1.00 0.00 C ATOM 90 O LEU A 7 16.489 13.954 -4.439 1.00 0.00 O ATOM 91 CB LEU A 7 17.462 11.083 -5.775 1.00 0.00 C ATOM 92 CG LEU A 7 18.235 10.556 -7.010 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.710 9.173 -7.414 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.115 11.513 -8.208 1.00 0.00 C ATOM 0 H LEU A 7 19.388 10.693 -4.279 1.00 0.00 H new ATOM 0 HA LEU A 7 18.469 13.041 -5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.309 10.252 -5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.476 11.411 -6.103 1.00 0.00 H new ATOM 0 HG LEU A 7 19.286 10.487 -6.730 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.261 8.814 -8.283 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.844 8.477 -6.586 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.651 9.244 -7.660 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.670 11.108 -9.054 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.066 11.623 -8.482 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.524 12.487 -7.938 1.00 0.00 H new ATOM 106 N CYS A 8 16.852 12.426 -2.824 1.00 0.00 N ATOM 107 CA CYS A 8 15.877 12.984 -1.859 1.00 0.00 C ATOM 108 C CYS A 8 16.450 14.219 -1.085 1.00 0.00 C ATOM 109 O CYS A 8 17.210 14.078 -0.120 1.00 0.00 O ATOM 110 CB CYS A 8 15.506 11.805 -0.931 1.00 0.00 C ATOM 111 SG CYS A 8 14.974 10.376 -1.895 1.00 0.00 S ATOM 0 H CYS A 8 17.338 11.600 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 8 14.993 13.380 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.365 11.536 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.710 12.108 -0.251 1.00 0.00 H new ATOM 116 N HIS A 9 16.087 15.436 -1.517 1.00 0.00 N ATOM 117 CA HIS A 9 16.554 16.700 -0.873 1.00 0.00 C ATOM 118 C HIS A 9 15.606 17.226 0.270 1.00 0.00 C ATOM 119 O HIS A 9 16.075 17.237 1.411 1.00 0.00 O ATOM 120 CB HIS A 9 16.928 17.740 -1.967 1.00 0.00 C ATOM 121 CG HIS A 9 18.349 17.621 -2.509 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.425 18.288 -1.942 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.749 16.898 -3.644 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.409 17.901 -2.817 1.00 0.00 C ATOM 125 NE2 HIS A 9 20.102 17.072 -3.860 1.00 0.00 N ATOM 0 H HIS A 9 15.468 15.585 -2.314 1.00 0.00 H new ATOM 0 HA HIS A 9 17.468 16.488 -0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.229 17.639 -2.797 1.00 0.00 H new ATOM 0 HB3 HIS A 9 16.794 18.741 -1.557 1.00 0.00 H new ATOM 0 HD2 HIS A 9 18.096 16.295 -4.257 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.422 18.250 -2.682 1.00 0.00 H new ATOM 0 HE2 HIS A 9 20.702 16.690 -4.591 1.00 0.00 H new