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+ -153:sc= 0.583 (180deg=0.244) USER MOD Single : A 9 HIS : no HD1:sc= -0.0112 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.827 12.985 1.014 1.00 0.00 N ATOM 19 CA CYS A 2 12.004 12.668 1.863 1.00 0.00 C ATOM 20 C CYS A 2 12.255 11.132 2.047 1.00 0.00 C ATOM 21 O CYS A 2 11.957 10.537 3.090 1.00 0.00 O ATOM 22 CB CYS A 2 11.722 13.476 3.145 1.00 0.00 C ATOM 23 SG CYS A 2 13.105 13.373 4.293 1.00 0.00 S ATOM 0 HA CYS A 2 12.959 12.952 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.536 14.519 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.818 13.100 3.625 1.00 0.00 H new ATOM 0 HG CYS A 2 12.836 14.065 5.360 1.00 0.00 H new ATOM 28 N CYS A 3 12.820 10.488 1.010 1.00 0.00 N ATOM 29 CA CYS A 3 12.904 9.003 0.936 1.00 0.00 C ATOM 30 C CYS A 3 14.000 8.286 1.801 1.00 0.00 C ATOM 31 O CYS A 3 13.669 7.333 2.511 1.00 0.00 O ATOM 32 CB CYS A 3 12.907 8.617 -0.559 1.00 0.00 C ATOM 33 SG CYS A 3 14.452 8.982 -1.417 1.00 0.00 S ATOM 0 H CYS A 3 13.228 10.966 0.207 1.00 0.00 H new ATOM 0 HA CYS A 3 12.023 8.605 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.699 7.551 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.094 9.143 -1.060 1.00 0.00 H new ATOM 38 N GLY A 4 15.281 8.692 1.738 1.00 0.00 N ATOM 39 CA GLY A 4 16.385 8.021 2.498 1.00 0.00 C ATOM 40 C GLY A 4 17.723 7.872 1.740 1.00 0.00 C ATOM 41 O GLY A 4 18.763 8.357 2.189 1.00 0.00 O ATOM 0 H GLY A 4 15.591 9.481 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.567 8.585 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.045 7.029 2.797 1.00 0.00 H new ATOM 45 N TYR A 5 17.692 7.200 0.585 1.00 0.00 N ATOM 46 CA TYR A 5 18.773 7.275 -0.445 1.00 0.00 C ATOM 47 C TYR A 5 18.973 8.713 -1.045 1.00 0.00 C ATOM 48 O TYR A 5 18.005 9.455 -1.251 1.00 0.00 O ATOM 49 CB TYR A 5 18.509 6.190 -1.531 1.00 0.00 C ATOM 50 CG TYR A 5 17.174 6.238 -2.305 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.038 5.608 -1.782 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.085 6.906 -3.529 1.00 0.00 C ATOM 53 CE1 TYR A 5 14.830 5.648 -2.475 1.00 0.00 C ATOM 54 CE2 TYR A 5 15.872 6.950 -4.215 1.00 0.00 C ATOM 55 CZ TYR A 5 14.751 6.321 -3.691 1.00 0.00 C ATOM 56 OH TYR A 5 13.572 6.370 -4.382 1.00 0.00 O ATOM 0 H TYR A 5 16.923 6.584 0.322 1.00 0.00 H new ATOM 0 HA TYR A 5 19.726 7.065 0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 5 19.318 6.245 -2.260 1.00 0.00 H new ATOM 0 HB3 TYR A 5 18.579 5.214 -1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 5 16.099 5.089 -0.837 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.957 7.389 -3.944 1.00 0.00 H new ATOM 0 HE1 TYR A 5 13.957 5.158 -2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.804 7.475 -5.156 1.00 0.00 H new ATOM 0 HH TYR A 5 13.698 6.882 -5.208 1.00 0.00 H new ATOM 66 N LYS A 6 20.225 9.124 -1.307 1.00 0.00 N ATOM 67 CA LYS A 6 20.555 10.557 -1.611 1.00 0.00 C ATOM 68 C LYS A 6 20.334 11.088 -3.075 1.00 0.00 C ATOM 69 O LYS A 6 20.877 12.127 -3.471 1.00 0.00 O ATOM 70 CB LYS A 6 21.982 10.840 -1.072 1.00 0.00 C ATOM 71 CG LYS A 6 22.194 10.800 0.460 1.00 0.00 C ATOM 72 CD LYS A 6 21.367 11.844 1.239 1.00 0.00 C ATOM 73 CE LYS A 6 20.136 11.246 1.930 1.00 0.00 C ATOM 74 NZ LYS A 6 19.335 12.333 2.516 1.00 0.00 N ATOM 0 H LYS A 6 21.032 8.500 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 6 19.797 11.146 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.660 10.116 -1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.285 11.825 -1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 6 21.939 9.805 0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.251 10.957 0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.003 12.316 1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.046 12.628 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.538 10.684 1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.444 10.546 2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.799 11.969 3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.965 13.098 2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.674 12.701 1.802 1.00 0.00 H new ATOM 87 N LEU A 7 19.390 10.494 -3.811 1.00 0.00 N ATOM 88 CA LEU A 7 18.462 11.260 -4.690 1.00 0.00 C ATOM 89 C LEU A 7 17.484 12.243 -3.934 1.00 0.00 C ATOM 90 O LEU A 7 17.121 13.274 -4.507 1.00 0.00 O ATOM 91 CB LEU A 7 17.690 10.232 -5.569 1.00 0.00 C ATOM 92 CG LEU A 7 18.526 9.469 -6.634 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.731 8.300 -7.232 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.973 10.393 -7.774 1.00 0.00 C ATOM 0 H LEU A 7 19.238 9.486 -3.825 1.00 0.00 H new ATOM 0 HA LEU A 7 19.062 11.932 -5.304 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.226 9.499 -4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.883 10.757 -6.080 1.00 0.00 H new ATOM 0 HG LEU A 7 19.407 9.087 -6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.342 7.786 -7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.458 7.603 -6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.827 8.680 -7.708 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.555 9.822 -8.498 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.096 10.815 -8.265 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.586 11.199 -7.370 1.00 0.00 H new ATOM 106 N CYS A 8 17.087 11.959 -2.677 1.00 0.00 N ATOM 107 CA CYS A 8 16.278 12.865 -1.826 1.00 0.00 C ATOM 108 C CYS A 8 17.165 13.683 -0.821 1.00 0.00 C ATOM 109 O CYS A 8 17.587 13.159 0.216 1.00 0.00 O ATOM 110 CB CYS A 8 15.283 11.948 -1.078 1.00 0.00 C ATOM 111 SG CYS A 8 14.417 10.823 -2.190 1.00 0.00 S ATOM 0 H CYS A 8 17.321 11.081 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 8 15.766 13.614 -2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.820 11.370 -0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.555 12.562 -0.547 1.00 0.00 H new ATOM 116 N HIS A 9 17.424 14.972 -1.089 1.00 0.00 N ATOM 117 CA HIS A 9 18.161 15.871 -0.144 1.00 0.00 C ATOM 118 C HIS A 9 17.221 16.803 0.715 1.00 0.00 C ATOM 119 O HIS A 9 17.169 16.572 1.929 1.00 0.00 O ATOM 120 CB HIS A 9 19.320 16.597 -0.886 1.00 0.00 C ATOM 121 CG HIS A 9 20.588 15.774 -1.094 1.00 0.00 C ATOM 122 ND1 HIS A 9 21.090 15.455 -2.345 1.00 0.00 N ATOM 123 CD2 HIS A 9 21.473 15.360 -0.082 1.00 0.00 C ATOM 124 CE1 HIS A 9 22.259 14.847 -1.968 1.00 0.00 C ATOM 125 NE2 HIS A 9 22.590 14.771 -0.644 1.00 0.00 N ATOM 0 H HIS A 9 17.138 15.431 -1.954 1.00 0.00 H new ATOM 0 HA HIS A 9 18.627 15.250 0.621 1.00 0.00 H new ATOM 0 HB2 HIS A 9 18.956 16.923 -1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 9 19.579 17.496 -0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 9 21.305 15.484 0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 9 22.917 14.429 -2.715 1.00 0.00 H new ATOM 0 HE2 HIS A 9 23.424 14.389 -0.198 1.00 0.00 H new