USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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 NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 LYS H3 : A 1 LYS N : A 6 PHE C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ -165:sc= -0.0109 (180deg=-0.302) USER MOD Single : A 1 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0161) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.156 -1.756 0.971 1.00 0.00 N ATOM 2 CA LYS A 1 -2.338 -2.784 2.001 1.00 0.00 C ATOM 3 C LYS A 1 -1.227 -2.812 3.053 1.00 0.00 C ATOM 4 O LYS A 1 -1.517 -2.869 4.248 1.00 0.00 O ATOM 5 CB LYS A 1 -2.458 -4.190 1.367 1.00 0.00 C ATOM 6 CG LYS A 1 -3.301 -4.243 0.081 1.00 0.00 C ATOM 7 CD LYS A 1 -3.458 -5.681 -0.433 1.00 0.00 C ATOM 8 CE LYS A 1 -4.244 -5.722 -1.749 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.656 -5.344 -1.567 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.047 -1.623 0.452 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.263 -2.513 2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.457 -4.561 1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.894 -4.869 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.285 -3.815 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.831 -3.630 -0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.474 -6.125 -0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.970 -6.283 0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.779 -5.048 -2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.190 -6.725 -2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.171 -5.484 -2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.081 -5.937 -0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.714 -4.344 -1.286 1.00 0.00 H new ATOM 23 N LYS A 2 0.029 -2.768 2.590 1.00 0.00 N ATOM 24 CA LYS A 2 1.221 -2.996 3.386 1.00 0.00 C ATOM 25 C LYS A 2 2.400 -2.077 3.009 1.00 0.00 C ATOM 26 O LYS A 2 3.414 -2.117 3.709 1.00 0.00 O ATOM 27 CB LYS A 2 1.610 -4.475 3.213 1.00 0.00 C ATOM 28 CG LYS A 2 0.771 -5.416 4.091 1.00 0.00 C ATOM 29 CD LYS A 2 1.214 -6.874 3.930 1.00 0.00 C ATOM 30 CE LYS A 2 0.364 -7.772 4.831 1.00 0.00 C ATOM 31 NZ LYS A 2 0.732 -9.190 4.682 1.00 0.00 N ATOM 0 H LYS A 2 0.240 -2.564 1.613 1.00 0.00 H new ATOM 0 HA LYS A 2 0.996 -2.757 4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.490 -4.758 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.665 -4.600 3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.863 -5.120 5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.282 -5.322 3.825 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.111 -7.183 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.268 -6.975 4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.490 -7.470 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.690 -7.641 4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.137 -9.771 5.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.588 -9.484 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.732 -9.318 4.939 1.00 0.00 H new ATOM 45 N TRP A 3 2.306 -1.258 1.945 1.00 0.00 N ATOM 46 CA TRP A 3 3.396 -0.390 1.492 1.00 0.00 C ATOM 47 C TRP A 3 2.742 0.775 0.757 1.00 0.00 C ATOM 48 O TRP A 3 1.857 0.561 -0.066 1.00 0.00 O ATOM 49 CB TRP A 3 4.404 -1.162 0.608 1.00 0.00 C ATOM 50 CG TRP A 3 3.942 -2.488 0.072 1.00 0.00 C ATOM 51 CD1 TRP A 3 4.137 -3.682 0.677 1.00 0.00 C ATOM 52 CD2 TRP A 3 3.086 -2.769 -1.078 1.00 0.00 C ATOM 53 NE1 TRP A 3 3.436 -4.665 0.017 1.00 0.00 N ATOM 54 CE2 TRP A 3 2.709 -4.146 -1.033 1.00 0.00 C ATOM 55 CE3 TRP A 3 2.553 -1.990 -2.127 1.00 0.00 C ATOM 56 CZ2 TRP A 3 1.787 -4.703 -1.930 1.00 0.00 C ATOM 57 CZ3 TRP A 3 1.596 -2.533 -3.007 1.00 0.00 C ATOM 58 CH2 TRP A 3 1.209 -3.881 -2.908 1.00 0.00 C ATOM 0 H TRP A 3 1.463 -1.183 1.375 1.00 0.00 H new ATOM 0 HA TRP A 3 3.984 -0.020 2.332 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.674 -0.528 -0.236 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.312 -1.325 1.188 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.753 -3.841 1.550 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.452 -5.652 0.272 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.881 -0.969 -2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.526 -5.749 -1.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.154 -1.906 -3.767 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.468 -4.282 -3.584 1.00 0.00 H new ATOM 69 N TRP A 4 3.180 2.004 1.068 1.00 0.00 N ATOM 70 CA TRP A 4 2.511 3.246 0.675 1.00 0.00 C ATOM 71 C TRP A 4 1.097 3.291 1.311 1.00 0.00 C ATOM 72 O TRP A 4 0.886 2.652 2.346 1.00 0.00 O ATOM 73 CB TRP A 4 2.563 3.411 -0.859 1.00 0.00 C ATOM 74 CG TRP A 4 2.408 4.818 -1.357 1.00 0.00 C ATOM 75 CD1 TRP A 4 3.232 5.851 -1.073 1.00 0.00 C ATOM 76 CD2 TRP A 4 1.401 5.368 -2.255 1.00 0.00 C ATOM 77 NE1 TRP A 4 2.812 6.987 -1.731 1.00 0.00 N ATOM 78 CE2 TRP A 4 1.695 6.740 -2.501 1.00 0.00 C ATOM 79 CE3 TRP A 4 0.275 4.827 -2.900 1.00 0.00 C ATOM 80 CZ2 TRP A 4 0.927 7.528 -3.374 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -0.507 5.604 -3.777 1.00 0.00 C ATOM 82 CH2 TRP A 4 -0.175 6.949 -4.025 1.00 0.00 C ATOM 0 H TRP A 4 4.028 2.162 1.612 1.00 0.00 H new ATOM 0 HA TRP A 4 3.029 4.123 1.063 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.514 3.018 -1.218 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.778 2.798 -1.301 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.094 5.795 -0.425 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.270 7.896 -1.658 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.005 3.797 -2.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.180 8.564 -3.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.366 5.165 -4.262 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.766 7.534 -4.714 1.00 0.00 H new ATOM 93 N LYS A 5 0.131 4.039 0.746 1.00 0.00 N ATOM 94 CA LYS A 5 -1.250 4.082 1.264 1.00 0.00 C ATOM 95 C LYS A 5 -2.010 2.750 1.081 1.00 0.00 C ATOM 96 O LYS A 5 -3.091 2.578 1.642 1.00 0.00 O ATOM 97 CB LYS A 5 -2.080 5.211 0.625 1.00 0.00 C ATOM 98 CG LYS A 5 -1.361 6.593 0.598 1.00 0.00 C ATOM 99 CD LYS A 5 -2.192 7.732 -0.029 1.00 0.00 C ATOM 100 CE LYS A 5 -1.362 8.843 -0.724 1.00 0.00 C ATOM 101 NZ LYS A 5 -2.242 9.716 -1.519 1.00 0.00 N ATOM 0 H LYS A 5 0.283 4.625 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.135 4.273 2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.335 4.926 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.018 5.312 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.097 6.871 1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.428 6.493 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.878 7.302 -0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.801 8.189 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.833 9.433 0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.606 8.393 -1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.674 10.456 -1.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.728 9.151 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.947 10.159 -0.896 1.00 0.00 H new ATOM 115 N PHE A 6 -1.444 1.823 0.293 1.00 0.00 N ATOM 116 CA PHE A 6 -1.960 0.498 -0.027 1.00 0.00 C ATOM 117 C PHE A 6 -1.859 -0.460 1.183 1.00 0.00 C ATOM 118 O PHE A 6 -1.540 -0.025 2.292 1.00 0.00 O ATOM 119 CB PHE A 6 -1.193 -0.031 -1.255 1.00 0.00 C ATOM 120 CG PHE A 6 -1.123 0.852 -2.491 1.00 0.00 C ATOM 121 CD1 PHE A 6 -2.277 1.492 -2.985 1.00 0.00 C ATOM 122 CD2 PHE A 6 0.082 0.940 -3.216 1.00 0.00 C ATOM 123 CE1 PHE A 6 -2.226 2.211 -4.192 1.00 0.00 C ATOM 124 CE2 PHE A 6 0.131 1.649 -4.429 1.00 0.00 C ATOM 125 CZ PHE A 6 -1.024 2.283 -4.919 1.00 0.00 C ATOM 0 H PHE A 6 -0.551 2.000 -0.166 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.022 0.560 -0.265 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.172 -0.248 -0.942 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.645 -0.979 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.204 1.430 -2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.973 0.460 -2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.111 2.709 -4.561 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.056 1.707 -4.984 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.988 2.825 -5.853 1.00 0.00 H new TER 135 PHE A 6