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 4 CYS SG : rot -34:sc= 1.16 USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.336 K(o=0.83,f=0.15) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 1.04 (180deg=0.657) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.193 -2.186 -5.929 1.00 0.00 N ATOM 23 CA VAL A 3 1.267 -1.643 -4.947 1.00 0.00 C ATOM 24 C VAL A 3 0.797 -2.720 -3.977 1.00 0.00 C ATOM 25 O VAL A 3 0.612 -3.879 -4.347 1.00 0.00 O ATOM 26 CB VAL A 3 0.052 -0.969 -5.630 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.709 -1.960 -6.503 1.00 0.00 C ATOM 28 CG2 VAL A 3 -0.874 -0.330 -4.605 1.00 0.00 C ATOM 0 HA VAL A 3 1.806 -0.883 -4.381 1.00 0.00 H new ATOM 0 HB VAL A 3 0.436 -0.178 -6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.557 -1.458 -6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.046 -2.347 -7.277 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.069 -2.785 -5.888 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.717 0.135 -5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.241 -1.094 -3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.328 0.428 -4.044 1.00 0.00 H new ATOM 38 N CYS A 4 0.616 -2.320 -2.734 1.00 0.00 N ATOM 39 CA CYS A 4 0.171 -3.219 -1.685 1.00 0.00 C ATOM 40 C CYS A 4 -0.862 -2.518 -0.808 1.00 0.00 C ATOM 41 O CYS A 4 -0.691 -1.355 -0.438 1.00 0.00 O ATOM 42 CB CYS A 4 1.365 -3.666 -0.838 1.00 0.00 C ATOM 43 SG CYS A 4 2.313 -2.284 -0.119 1.00 0.00 S ATOM 0 H CYS A 4 0.773 -1.362 -2.421 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.287 -4.098 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.008 -4.308 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.031 -4.270 -1.455 1.00 0.00 H new ATOM 0 HG CYS A 4 2.312 -1.281 -0.946 1.00 0.00 H new ATOM 48 N CYS A 5 -1.934 -3.217 -0.482 1.00 0.00 N ATOM 49 CA CYS A 5 -2.982 -2.654 0.348 1.00 0.00 C ATOM 50 C CYS A 5 -2.877 -3.226 1.751 1.00 0.00 C ATOM 51 O CYS A 5 -2.911 -4.441 1.938 1.00 0.00 O ATOM 52 CB CYS A 5 -4.355 -2.953 -0.256 1.00 0.00 C ATOM 53 SG CYS A 5 -4.527 -2.419 -1.993 1.00 0.00 S ATOM 0 H CYS A 5 -2.101 -4.178 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.862 -1.572 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.543 -4.025 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.121 -2.460 0.343 1.00 0.00 H new ATOM 58 N GLY A 6 -2.716 -2.350 2.727 1.00 0.00 N ATOM 59 CA GLY A 6 -2.575 -2.795 4.100 1.00 0.00 C ATOM 60 C GLY A 6 -3.667 -2.281 5.015 1.00 0.00 C ATOM 61 O GLY A 6 -4.774 -2.814 5.036 1.00 0.00 O ATOM 0 H GLY A 6 -2.680 -1.339 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.576 -3.885 4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.608 -2.469 4.482 1.00 0.00 H new ATOM 65 N TYR A 7 -3.336 -1.252 5.786 1.00 0.00 N ATOM 66 CA TYR A 7 -4.257 -0.639 6.745 1.00 0.00 C ATOM 67 C TYR A 7 -5.389 0.141 6.066 1.00 0.00 C ATOM 68 O TYR A 7 -5.596 1.321 6.358 1.00 0.00 O ATOM 69 CB TYR A 7 -3.474 0.270 7.706 1.00 0.00 C ATOM 70 CG TYR A 7 -2.349 1.051 7.048 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.588 1.892 5.966 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.044 0.944 7.514 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.561 2.598 5.369 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.013 1.648 6.922 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.276 2.473 5.851 1.00 0.00 C ATOM 76 OH TYR A 7 0.749 3.173 5.255 1.00 0.00 O ATOM 0 H TYR A 7 -2.415 -0.814 5.766 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.731 -1.446 7.305 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.167 0.973 8.169 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.057 -0.341 8.507 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.594 1.995 5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.832 0.299 8.354 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.764 3.245 4.528 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.995 1.552 7.298 1.00 0.00 H new ATOM 0 HH TYR A 7 1.591 2.975 5.715 1.00 0.00 H new ATOM 86 N LYS A 8 -6.109 -0.542 5.174 1.00 0.00 N ATOM 87 CA LYS A 8 -7.241 0.017 4.413 1.00 0.00 C ATOM 88 C LYS A 8 -6.758 1.072 3.415 1.00 0.00 C ATOM 89 O LYS A 8 -7.543 1.834 2.854 1.00 0.00 O ATOM 90 CB LYS A 8 -8.333 0.575 5.358 1.00 0.00 C ATOM 91 CG LYS A 8 -8.283 2.083 5.593 1.00 0.00 C ATOM 92 CD LYS A 8 -9.163 2.504 6.760 1.00 0.00 C ATOM 93 CE LYS A 8 -8.591 2.025 8.082 1.00 0.00 C ATOM 94 NZ LYS A 8 -7.202 2.520 8.293 1.00 0.00 N ATOM 0 H LYS A 8 -5.922 -1.520 4.952 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.697 -0.791 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.310 0.320 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.250 0.071 6.321 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.254 2.387 5.786 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.604 2.602 4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.257 3.590 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.166 2.099 6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.227 2.366 8.899 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.597 0.935 8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.967 2.474 9.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.537 1.927 7.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.131 3.504 7.965 1.00 0.00 H new ATOM 108 N LEU A 9 -5.457 1.084 3.176 1.00 0.00 N ATOM 109 CA LEU A 9 -4.864 2.018 2.239 1.00 0.00 C ATOM 110 C LEU A 9 -3.807 1.312 1.405 1.00 0.00 C ATOM 111 O LEU A 9 -2.946 0.603 1.939 1.00 0.00 O ATOM 112 CB LEU A 9 -4.245 3.205 2.985 1.00 0.00 C ATOM 113 CG LEU A 9 -3.618 4.283 2.097 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.677 4.944 1.228 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.900 5.319 2.948 1.00 0.00 C ATOM 0 H LEU A 9 -4.790 0.453 3.621 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.644 2.396 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.017 3.668 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.480 2.827 3.664 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.887 3.808 1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.211 5.707 0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.147 4.193 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.433 5.406 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.460 6.079 2.302 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.612 5.788 3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.113 4.833 3.526 1.00 0.00 H new ATOM 127 N CYS A 10 -3.882 1.501 0.101 1.00 0.00 N ATOM 128 CA CYS A 10 -2.942 0.887 -0.816 1.00 0.00 C ATOM 129 C CYS A 10 -1.792 1.844 -1.103 1.00 0.00 C ATOM 130 O CYS A 10 -2.004 3.031 -1.338 1.00 0.00 O ATOM 131 CB CYS A 10 -3.651 0.497 -2.113 1.00 0.00 C ATOM 132 SG CYS A 10 -5.162 -0.495 -1.860 1.00 0.00 S ATOM 0 H CYS A 10 -4.591 2.080 -0.349 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.537 -0.015 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.910 1.403 -2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.959 -0.066 -2.739 1.00 0.00 H new ATOM 137 N HIS A 11 -0.576 1.325 -1.076 1.00 0.00 N ATOM 138 CA HIS A 11 0.614 2.126 -1.329 1.00 0.00 C ATOM 139 C HIS A 11 1.697 1.247 -1.939 1.00 0.00 C ATOM 140 O HIS A 11 1.603 0.029 -1.870 1.00 0.00 O ATOM 141 CB HIS A 11 1.120 2.783 -0.031 1.00 0.00 C ATOM 142 CG HIS A 11 1.572 1.818 1.032 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.739 1.078 0.947 1.00 0.00 N ATOM 144 CD2 HIS A 11 1.000 1.472 2.211 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.860 0.325 2.024 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.820 0.545 2.806 1.00 0.00 N ATOM 0 H HIS A 11 -0.384 0.343 -0.879 1.00 0.00 H new ATOM 0 HA HIS A 11 0.361 2.922 -2.029 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.950 3.446 -0.276 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.324 3.406 0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.072 1.854 2.609 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.672 -0.356 2.230 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.652 0.098 3.707 1.00 0.00 H new