USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.096 11.657 1.696 1.00 0.00 N ATOM 19 CA CYS A 2 12.366 11.757 2.452 1.00 0.00 C ATOM 20 C CYS A 2 13.063 10.373 2.673 1.00 0.00 C ATOM 21 O CYS A 2 12.928 9.724 3.716 1.00 0.00 O ATOM 22 CB CYS A 2 11.958 12.518 3.730 1.00 0.00 C ATOM 23 SG CYS A 2 13.380 12.734 4.814 1.00 0.00 S ATOM 0 HA CYS A 2 13.153 12.290 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.544 13.491 3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.174 11.970 4.253 1.00 0.00 H new ATOM 0 HG CYS A 2 13.017 13.378 5.883 1.00 0.00 H new ATOM 28 N CYS A 3 13.803 9.921 1.650 1.00 0.00 N ATOM 29 CA CYS A 3 14.396 8.559 1.618 1.00 0.00 C ATOM 30 C CYS A 3 15.872 8.362 2.107 1.00 0.00 C ATOM 31 O CYS A 3 16.238 7.227 2.427 1.00 0.00 O ATOM 32 CB CYS A 3 14.153 8.025 0.196 1.00 0.00 C ATOM 33 SG CYS A 3 15.243 8.764 -1.038 1.00 0.00 S ATOM 0 H CYS A 3 14.011 10.479 0.822 1.00 0.00 H new ATOM 0 HA CYS A 3 13.893 7.978 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.291 6.944 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.117 8.215 -0.084 1.00 0.00 H new ATOM 38 N GLY A 4 16.723 9.403 2.176 1.00 0.00 N ATOM 39 CA GLY A 4 18.156 9.256 2.588 1.00 0.00 C ATOM 40 C GLY A 4 19.187 9.080 1.452 1.00 0.00 C ATOM 41 O GLY A 4 20.178 9.811 1.390 1.00 0.00 O ATOM 0 H GLY A 4 16.455 10.362 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.436 10.135 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.233 8.397 3.254 1.00 0.00 H new ATOM 45 N TYR A 5 18.963 8.123 0.539 1.00 0.00 N ATOM 46 CA TYR A 5 19.678 8.073 -0.769 1.00 0.00 C ATOM 47 C TYR A 5 19.425 9.334 -1.669 1.00 0.00 C ATOM 48 O TYR A 5 18.307 9.857 -1.741 1.00 0.00 O ATOM 49 CB TYR A 5 19.376 6.722 -1.475 1.00 0.00 C ATOM 50 CG TYR A 5 17.949 6.473 -1.990 1.00 0.00 C ATOM 51 CD1 TYR A 5 17.534 6.976 -3.228 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.052 5.738 -1.212 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.227 6.770 -3.665 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.756 5.510 -1.664 1.00 0.00 C ATOM 55 CZ TYR A 5 15.341 6.037 -2.882 1.00 0.00 C ATOM 56 OH TYR A 5 14.046 5.882 -3.284 1.00 0.00 O ATOM 0 H TYR A 5 18.292 7.366 0.672 1.00 0.00 H new ATOM 0 HA TYR A 5 20.750 8.115 -0.576 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.056 6.630 -2.322 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.623 5.920 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.228 7.525 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.365 5.345 -0.256 1.00 0.00 H new ATOM 0 HE1 TYR A 5 15.902 7.179 -4.610 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.072 4.923 -1.069 1.00 0.00 H new ATOM 0 HH TYR A 5 13.561 5.343 -2.625 1.00 0.00 H new ATOM 66 N LYS A 6 20.469 9.849 -2.335 1.00 0.00 N ATOM 67 CA LYS A 6 20.469 11.260 -2.832 1.00 0.00 C ATOM 68 C LYS A 6 19.779 11.533 -4.216 1.00 0.00 C ATOM 69 O LYS A 6 20.241 12.323 -5.042 1.00 0.00 O ATOM 70 CB LYS A 6 21.928 11.785 -2.721 1.00 0.00 C ATOM 71 CG LYS A 6 22.531 11.897 -1.296 1.00 0.00 C ATOM 72 CD LYS A 6 22.213 13.169 -0.488 1.00 0.00 C ATOM 73 CE LYS A 6 20.800 13.269 0.109 1.00 0.00 C ATOM 74 NZ LYS A 6 20.761 14.420 1.030 1.00 0.00 N ATOM 0 H LYS A 6 21.320 9.329 -2.547 1.00 0.00 H new ATOM 0 HA LYS A 6 19.801 11.838 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.569 11.129 -3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 6 21.969 12.771 -3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.191 11.038 -0.718 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.615 11.815 -1.382 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.933 13.244 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.372 14.032 -1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.062 13.393 -0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.547 12.351 0.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.810 14.502 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.458 14.281 1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.988 15.290 0.508 1.00 0.00 H new ATOM 87 N LEU A 7 18.582 10.978 -4.425 1.00 0.00 N ATOM 88 CA LEU A 7 17.449 11.743 -5.031 1.00 0.00 C ATOM 89 C LEU A 7 16.586 12.577 -4.006 1.00 0.00 C ATOM 90 O LEU A 7 15.872 13.490 -4.427 1.00 0.00 O ATOM 91 CB LEU A 7 16.552 10.758 -5.832 1.00 0.00 C ATOM 92 CG LEU A 7 17.199 9.972 -7.002 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.164 9.011 -7.598 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.763 10.885 -8.104 1.00 0.00 C ATOM 0 H LEU A 7 18.357 10.011 -4.191 1.00 0.00 H new ATOM 0 HA LEU A 7 17.894 12.492 -5.686 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.142 10.033 -5.129 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.711 11.323 -6.234 1.00 0.00 H new ATOM 0 HG LEU A 7 18.045 9.420 -6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.614 8.456 -8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.830 8.313 -6.830 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.310 9.579 -7.968 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.202 10.274 -8.893 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.959 11.493 -8.520 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.528 11.536 -7.681 1.00 0.00 H new ATOM 106 N CYS A 8 16.638 12.288 -2.691 1.00 0.00 N ATOM 107 CA CYS A 8 15.824 12.966 -1.656 1.00 0.00 C ATOM 108 C CYS A 8 16.641 14.048 -0.874 1.00 0.00 C ATOM 109 O CYS A 8 17.275 13.759 0.147 1.00 0.00 O ATOM 110 CB CYS A 8 15.324 11.830 -0.741 1.00 0.00 C ATOM 111 SG CYS A 8 14.518 10.513 -1.672 1.00 0.00 S ATOM 0 H CYS A 8 17.253 11.569 -2.310 1.00 0.00 H new ATOM 0 HA CYS A 8 14.996 13.524 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.165 11.417 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.625 12.236 -0.009 1.00 0.00 H new ATOM 116 N HIS A 9 16.612 15.306 -1.338 1.00 0.00 N ATOM 117 CA HIS A 9 17.355 16.425 -0.685 1.00 0.00 C ATOM 118 C HIS A 9 16.513 17.157 0.428 1.00 0.00 C ATOM 119 O HIS A 9 16.842 16.940 1.600 1.00 0.00 O ATOM 120 CB HIS A 9 18.033 17.306 -1.777 1.00 0.00 C ATOM 121 CG HIS A 9 19.376 16.768 -2.272 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.518 15.772 -3.229 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.624 17.137 -1.750 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.882 15.624 -3.184 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.628 16.409 -2.354 1.00 0.00 N ATOM 0 H HIS A 9 16.084 15.587 -2.164 1.00 0.00 H new ATOM 0 HA HIS A 9 18.180 16.037 -0.088 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.356 17.397 -2.626 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.181 18.309 -1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.777 17.884 -0.985 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.365 14.885 -3.806 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.638 16.447 -2.219 1.00 0.00 H new