USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ -162:sc=-0.00226 (180deg=-0.109) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 44:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -6.825 6.870 6.103 1.00 0.00 N ATOM 36 CA LYS A 3 -5.419 6.500 5.970 1.00 0.00 C ATOM 37 C LYS A 3 -5.255 4.997 5.819 1.00 0.00 C ATOM 38 O LYS A 3 -4.147 4.475 5.948 1.00 0.00 O ATOM 39 CB LYS A 3 -4.619 6.999 7.175 1.00 0.00 C ATOM 40 CG LYS A 3 -3.119 7.053 6.929 1.00 0.00 C ATOM 41 CD LYS A 3 -2.345 6.273 7.983 1.00 0.00 C ATOM 42 CE LYS A 3 -1.224 7.106 8.584 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.244 7.547 7.553 1.00 0.00 N ATOM 0 HA LYS A 3 -5.034 6.974 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.970 7.994 7.447 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.816 6.348 8.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.898 6.648 5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.788 8.091 6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.025 5.953 8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.929 5.370 7.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.647 7.980 9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.709 6.524 9.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.640 7.838 8.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.051 6.761 6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.637 8.350 7.022 1.00 0.00 H new ATOM 57 N VAL A 4 -6.343 4.298 5.487 1.00 0.00 N ATOM 58 CA VAL A 4 -6.261 2.860 5.260 1.00 0.00 C ATOM 59 C VAL A 4 -5.200 2.599 4.198 1.00 0.00 C ATOM 60 O VAL A 4 -4.647 1.505 4.090 1.00 0.00 O ATOM 61 CB VAL A 4 -7.611 2.269 4.806 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.083 2.934 3.522 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.505 0.760 4.629 1.00 0.00 C ATOM 0 H VAL A 4 -7.274 4.699 5.372 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.996 2.375 6.199 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.350 2.467 5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.037 2.503 3.218 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.205 4.004 3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.345 2.772 2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.468 0.363 4.308 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.750 0.534 3.876 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.221 0.302 5.576 1.00 0.00 H new ATOM 73 N PHE A 5 -4.912 3.657 3.442 1.00 0.00 N ATOM 74 CA PHE A 5 -3.908 3.646 2.395 1.00 0.00 C ATOM 75 C PHE A 5 -2.661 2.904 2.844 1.00 0.00 C ATOM 76 O PHE A 5 -1.975 2.269 2.045 1.00 0.00 O ATOM 77 CB PHE A 5 -3.554 5.090 2.046 1.00 0.00 C ATOM 78 CG PHE A 5 -2.838 5.241 0.734 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.480 4.948 -0.458 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.523 5.678 0.694 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.823 5.086 -1.666 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.862 5.818 -0.511 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.513 5.522 -1.693 1.00 0.00 C ATOM 0 H PHE A 5 -5.380 4.557 3.546 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.308 3.131 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.469 5.682 2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.930 5.503 2.839 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.505 4.608 -0.443 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.010 5.912 1.615 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.334 4.853 -2.589 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.163 6.159 -0.529 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.998 5.631 -2.636 1.00 0.00 H new ATOM 93 N LYS A 6 -2.385 2.991 4.132 1.00 0.00 N ATOM 94 CA LYS A 6 -1.228 2.330 4.718 1.00 0.00 C ATOM 95 C LYS A 6 -1.318 0.828 4.499 1.00 0.00 C ATOM 96 O LYS A 6 -0.360 0.197 4.053 1.00 0.00 O ATOM 97 CB LYS A 6 -1.130 2.645 6.213 1.00 0.00 C ATOM 98 CG LYS A 6 0.125 3.414 6.592 1.00 0.00 C ATOM 99 CD LYS A 6 0.649 2.992 7.956 1.00 0.00 C ATOM 100 CE LYS A 6 0.388 4.057 9.009 1.00 0.00 C ATOM 101 NZ LYS A 6 1.284 3.904 10.189 1.00 0.00 N ATOM 0 H LYS A 6 -2.950 3.517 4.799 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.329 2.703 4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.004 3.223 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.158 1.711 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.895 3.249 5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.090 4.483 6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.174 2.058 8.256 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.720 2.798 7.891 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.532 5.044 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.651 4.000 9.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.074 4.649 10.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.129 2.972 10.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.275 3.984 9.885 1.00 0.00 H new ATOM 115 N ARG A 7 -2.484 0.260 4.794 1.00 0.00 N ATOM 116 CA ARG A 7 -2.694 -1.166 4.602 1.00 0.00 C ATOM 117 C ARG A 7 -2.536 -1.510 3.129 1.00 0.00 C ATOM 118 O ARG A 7 -1.910 -2.510 2.774 1.00 0.00 O ATOM 119 CB ARG A 7 -4.081 -1.580 5.091 1.00 0.00 C ATOM 120 CG ARG A 7 -4.096 -2.078 6.529 1.00 0.00 C ATOM 121 CD ARG A 7 -4.941 -1.183 7.422 1.00 0.00 C ATOM 122 NE ARG A 7 -4.325 0.126 7.626 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.728 1.001 8.545 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.745 0.710 9.346 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.112 2.169 8.662 1.00 0.00 N ATOM 0 H ARG A 7 -3.290 0.763 5.164 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.951 -1.711 5.184 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.757 -0.730 5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.468 -2.364 4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.486 -3.095 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.076 -2.117 6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.927 -1.054 6.976 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.088 -1.669 8.387 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.540 0.385 7.029 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.222 -0.187 9.259 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.050 1.384 10.048 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.330 2.397 8.048 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.420 2.840 9.366 1.00 0.00 H new ATOM 139 N LEU A 8 -3.089 -0.656 2.273 1.00 0.00 N ATOM 140 CA LEU A 8 -2.989 -0.852 0.837 1.00 0.00 C ATOM 141 C LEU A 8 -1.534 -0.740 0.412 1.00 0.00 C ATOM 142 O LEU A 8 -1.042 -1.542 -0.382 1.00 0.00 O ATOM 143 CB LEU A 8 -3.838 0.178 0.091 1.00 0.00 C ATOM 144 CG LEU A 8 -5.292 -0.232 -0.149 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.196 0.991 -0.166 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.417 -1.008 -1.452 1.00 0.00 C ATOM 0 H LEU A 8 -3.609 0.176 2.552 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.364 -1.845 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.828 1.111 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.371 0.382 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.608 -0.879 0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.226 0.680 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.128 1.507 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.882 1.664 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.458 -1.292 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.083 -0.384 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.800 -1.905 -1.402 1.00 0.00 H new ATOM 158 N GLU A 9 -0.840 0.254 0.965 1.00 0.00 N ATOM 159 CA GLU A 9 0.567 0.454 0.658 1.00 0.00 C ATOM 160 C GLU A 9 1.377 -0.756 1.109 1.00 0.00 C ATOM 161 O GLU A 9 2.413 -1.074 0.525 1.00 0.00 O ATOM 162 CB GLU A 9 1.088 1.721 1.339 1.00 0.00 C ATOM 163 CG GLU A 9 2.376 2.252 0.730 1.00 0.00 C ATOM 164 CD GLU A 9 2.859 3.521 1.406 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.569 3.415 2.429 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.528 4.619 0.912 1.00 0.00 O ATOM 0 H GLU A 9 -1.231 0.928 1.624 1.00 0.00 H new ATOM 0 HA GLU A 9 0.675 0.571 -0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.323 2.495 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.254 1.514 2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.150 1.488 0.803 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.219 2.447 -0.331 1.00 0.00 H new ATOM 173 N LYS A 10 0.890 -1.436 2.147 1.00 0.00 N ATOM 174 CA LYS A 10 1.565 -2.619 2.662 1.00 0.00 C ATOM 175 C LYS A 10 1.443 -3.769 1.670 1.00 0.00 C ATOM 176 O LYS A 10 2.410 -4.485 1.408 1.00 0.00 O ATOM 177 CB LYS A 10 0.975 -3.022 4.016 1.00 0.00 C ATOM 178 CG LYS A 10 2.011 -3.117 5.125 1.00 0.00 C ATOM 179 CD LYS A 10 2.384 -1.743 5.661 1.00 0.00 C ATOM 180 CE LYS A 10 1.859 -1.530 7.072 1.00 0.00 C ATOM 181 NZ LYS A 10 2.934 -1.674 8.092 1.00 0.00 N ATOM 0 H LYS A 10 0.034 -1.187 2.643 1.00 0.00 H new ATOM 0 HA LYS A 10 2.621 -2.385 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.214 -2.296 4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.475 -3.985 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.621 -3.731 5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.904 -3.616 4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.468 -1.632 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.981 -0.973 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.417 -0.537 7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.066 -2.249 7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.535 -1.521 9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.339 -2.630 8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.679 -0.971 7.913 1.00 0.00 H new ATOM 195 N SER A 11 0.246 -3.934 1.115 1.00 0.00 N ATOM 196 CA SER A 11 -0.009 -4.991 0.144 1.00 0.00 C ATOM 197 C SER A 11 0.702 -4.697 -1.173 1.00 0.00 C ATOM 198 O SER A 11 1.078 -5.613 -1.904 1.00 0.00 O ATOM 199 CB SER A 11 -1.513 -5.140 -0.096 1.00 0.00 C ATOM 200 OG SER A 11 -2.194 -3.924 0.162 1.00 0.00 O ATOM 0 H SER A 11 -0.563 -3.348 1.322 1.00 0.00 H new ATOM 0 HA SER A 11 0.380 -5.926 0.548 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.691 -5.449 -1.126 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.911 -5.926 0.546 1.00 0.00 H new ATOM 0 HG SER A 11 -1.689 -3.178 -0.224 1.00 0.00 H new