USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 Set 1.1: A 7 TYR OH : rot -39:sc= 0.093 USER MOD Set 1.2: A 11 HIS : no HD1:sc= -1.51 K(o=-1.4,f=0.26) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc=-0.00404 (180deg=-0.0865) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.121 -2.121 -5.944 1.00 0.00 N ATOM 23 CA VAL A 3 1.258 -1.529 -4.938 1.00 0.00 C ATOM 24 C VAL A 3 0.748 -2.593 -3.972 1.00 0.00 C ATOM 25 O VAL A 3 0.381 -3.696 -4.370 1.00 0.00 O ATOM 26 CB VAL A 3 0.073 -0.770 -5.576 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.727 -1.671 -6.508 1.00 0.00 C ATOM 28 CG2 VAL A 3 -0.828 -0.163 -4.511 1.00 0.00 C ATOM 0 HA VAL A 3 1.855 -0.806 -4.382 1.00 0.00 H new ATOM 0 HB VAL A 3 0.489 0.042 -6.171 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.553 -1.106 -6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.080 -2.035 -7.306 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.121 -2.518 -5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.653 0.365 -4.990 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.224 -0.955 -3.875 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.253 0.537 -3.904 1.00 0.00 H new ATOM 38 N CYS A 4 0.746 -2.246 -2.702 1.00 0.00 N ATOM 39 CA CYS A 4 0.302 -3.148 -1.653 1.00 0.00 C ATOM 40 C CYS A 4 -0.735 -2.451 -0.779 1.00 0.00 C ATOM 41 O CYS A 4 -0.535 -1.313 -0.363 1.00 0.00 O ATOM 42 CB CYS A 4 1.499 -3.582 -0.802 1.00 0.00 C ATOM 43 SG CYS A 4 2.907 -4.235 -1.761 1.00 0.00 S ATOM 0 H CYS A 4 1.051 -1.333 -2.365 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.150 -4.031 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.840 -2.730 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.170 -4.345 -0.096 1.00 0.00 H new ATOM 0 HG CYS A 4 3.866 -4.571 -0.950 1.00 0.00 H new ATOM 48 N CYS A 5 -1.837 -3.118 -0.499 1.00 0.00 N ATOM 49 CA CYS A 5 -2.875 -2.532 0.322 1.00 0.00 C ATOM 50 C CYS A 5 -2.839 -3.141 1.712 1.00 0.00 C ATOM 51 O CYS A 5 -2.728 -4.355 1.863 1.00 0.00 O ATOM 52 CB CYS A 5 -4.245 -2.733 -0.324 1.00 0.00 C ATOM 53 SG CYS A 5 -5.282 -1.238 -0.296 1.00 0.00 S ATOM 0 H CYS A 5 -2.036 -4.063 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.697 -1.460 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.108 -3.052 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.767 -3.539 0.192 1.00 0.00 H new ATOM 58 N GLY A 6 -2.901 -2.288 2.720 1.00 0.00 N ATOM 59 CA GLY A 6 -2.848 -2.766 4.090 1.00 0.00 C ATOM 60 C GLY A 6 -3.913 -2.164 4.988 1.00 0.00 C ATOM 61 O GLY A 6 -5.015 -2.698 5.097 1.00 0.00 O ATOM 0 H GLY A 6 -2.987 -1.277 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.955 -3.851 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.866 -2.542 4.506 1.00 0.00 H new ATOM 65 N TYR A 7 -3.574 -1.057 5.646 1.00 0.00 N ATOM 66 CA TYR A 7 -4.488 -0.374 6.566 1.00 0.00 C ATOM 67 C TYR A 7 -5.617 0.360 5.838 1.00 0.00 C ATOM 68 O TYR A 7 -5.822 1.557 6.032 1.00 0.00 O ATOM 69 CB TYR A 7 -3.706 0.594 7.474 1.00 0.00 C ATOM 70 CG TYR A 7 -2.618 1.395 6.774 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.879 2.127 5.621 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.325 1.421 7.283 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.887 2.858 4.997 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.327 2.150 6.663 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.613 2.866 5.521 1.00 0.00 C ATOM 76 OH TYR A 7 0.378 3.595 4.903 1.00 0.00 O ATOM 0 H TYR A 7 -2.662 -0.608 5.559 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.959 -1.141 7.180 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.411 1.289 7.931 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.252 0.022 8.283 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.876 2.124 5.206 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.096 0.862 8.178 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.109 3.421 4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.672 2.158 7.072 1.00 0.00 H new ATOM 0 HH TYR A 7 0.282 3.519 3.931 1.00 0.00 H new ATOM 86 N LYS A 8 -6.342 -0.378 5.000 1.00 0.00 N ATOM 87 CA LYS A 8 -7.458 0.164 4.223 1.00 0.00 C ATOM 88 C LYS A 8 -6.983 1.237 3.252 1.00 0.00 C ATOM 89 O LYS A 8 -7.756 2.091 2.824 1.00 0.00 O ATOM 90 CB LYS A 8 -8.548 0.730 5.139 1.00 0.00 C ATOM 91 CG LYS A 8 -9.307 -0.332 5.919 1.00 0.00 C ATOM 92 CD LYS A 8 -10.386 0.286 6.798 1.00 0.00 C ATOM 93 CE LYS A 8 -11.366 1.123 5.987 1.00 0.00 C ATOM 94 NZ LYS A 8 -12.030 0.327 4.917 1.00 0.00 N ATOM 0 H LYS A 8 -6.173 -1.371 4.839 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.882 -0.659 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.093 1.428 5.842 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.255 1.300 4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.762 -1.039 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.611 -0.897 6.539 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.927 -0.504 7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.920 0.910 7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.123 1.539 6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.838 1.965 5.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.784 0.894 4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.330 0.065 4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.441 -0.535 5.330 1.00 0.00 H new ATOM 108 N LEU A 9 -5.712 1.164 2.900 1.00 0.00 N ATOM 109 CA LEU A 9 -5.113 2.100 1.972 1.00 0.00 C ATOM 110 C LEU A 9 -3.985 1.405 1.234 1.00 0.00 C ATOM 111 O LEU A 9 -3.124 0.763 1.849 1.00 0.00 O ATOM 112 CB LEU A 9 -4.586 3.338 2.706 1.00 0.00 C ATOM 113 CG LEU A 9 -3.981 4.420 1.809 1.00 0.00 C ATOM 114 CD1 LEU A 9 -5.033 4.988 0.868 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.362 5.526 2.650 1.00 0.00 C ATOM 0 H LEU A 9 -5.068 0.454 3.250 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.869 2.433 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.404 3.778 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.830 3.020 3.425 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.195 3.965 1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.582 5.756 0.239 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.428 4.190 0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.844 5.426 1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.937 6.286 1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.129 5.977 3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.576 5.108 3.279 1.00 0.00 H new ATOM 127 N CYS A 10 -4.004 1.506 -0.080 1.00 0.00 N ATOM 128 CA CYS A 10 -2.995 0.866 -0.896 1.00 0.00 C ATOM 129 C CYS A 10 -1.808 1.803 -1.105 1.00 0.00 C ATOM 130 O CYS A 10 -1.982 2.994 -1.355 1.00 0.00 O ATOM 131 CB CYS A 10 -3.577 0.450 -2.252 1.00 0.00 C ATOM 132 SG CYS A 10 -5.142 -0.501 -2.186 1.00 0.00 S ATOM 0 H CYS A 10 -4.708 2.026 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.654 -0.028 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.744 1.348 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.832 -0.147 -2.779 1.00 0.00 H new ATOM 137 N HIS A 11 -0.609 1.255 -1.005 1.00 0.00 N ATOM 138 CA HIS A 11 0.615 2.023 -1.189 1.00 0.00 C ATOM 139 C HIS A 11 1.712 1.115 -1.738 1.00 0.00 C ATOM 140 O HIS A 11 1.756 -0.068 -1.413 1.00 0.00 O ATOM 141 CB HIS A 11 1.061 2.701 0.126 1.00 0.00 C ATOM 142 CG HIS A 11 1.332 1.776 1.290 1.00 0.00 C ATOM 143 ND1 HIS A 11 1.729 2.237 2.528 1.00 0.00 N ATOM 144 CD2 HIS A 11 1.263 0.426 1.406 1.00 0.00 C ATOM 145 CE1 HIS A 11 1.897 1.215 3.347 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.620 0.105 2.691 1.00 0.00 N ATOM 0 H HIS A 11 -0.454 0.269 -0.795 1.00 0.00 H new ATOM 0 HA HIS A 11 0.420 2.819 -1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.965 3.276 -0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.291 3.412 0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.979 -0.268 0.629 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.208 1.278 4.379 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.664 -0.838 3.076 1.00 0.00 H new