USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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 68:sc= 0.389 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.137 6.171 7.617 1.00 0.00 N ATOM 36 CA LYS A 3 -5.728 5.925 7.335 1.00 0.00 C ATOM 37 C LYS A 3 -5.519 4.550 6.721 1.00 0.00 C ATOM 38 O LYS A 3 -4.393 4.058 6.665 1.00 0.00 O ATOM 39 CB LYS A 3 -4.896 6.064 8.610 1.00 0.00 C ATOM 40 CG LYS A 3 -5.481 5.326 9.803 1.00 0.00 C ATOM 41 CD LYS A 3 -5.383 3.819 9.628 1.00 0.00 C ATOM 42 CE LYS A 3 -5.143 3.118 10.956 1.00 0.00 C ATOM 43 NZ LYS A 3 -5.935 1.862 11.072 1.00 0.00 N ATOM 0 HA LYS A 3 -5.398 6.672 6.613 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.890 5.690 8.420 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.801 7.121 8.858 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.954 5.623 10.710 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.525 5.611 9.933 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.302 3.443 9.178 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.572 3.584 8.939 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.082 2.889 11.059 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.405 3.789 11.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.743 1.414 11.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.949 2.083 10.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.667 1.211 10.307 1.00 0.00 H new ATOM 57 N VAL A 4 -6.593 3.948 6.205 1.00 0.00 N ATOM 58 CA VAL A 4 -6.469 2.656 5.541 1.00 0.00 C ATOM 59 C VAL A 4 -5.445 2.786 4.421 1.00 0.00 C ATOM 60 O VAL A 4 -4.871 1.804 3.951 1.00 0.00 O ATOM 61 CB VAL A 4 -7.814 2.169 4.966 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.366 3.173 3.964 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.658 0.797 4.328 1.00 0.00 C ATOM 0 H VAL A 4 -7.539 4.328 6.234 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.148 1.918 6.276 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.527 2.083 5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.315 2.810 3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.521 4.132 4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.657 3.297 3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.618 0.470 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.928 0.852 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.316 0.084 5.078 1.00 0.00 H new ATOM 73 N PHE A 5 -5.214 4.039 4.034 1.00 0.00 N ATOM 74 CA PHE A 5 -4.252 4.396 3.009 1.00 0.00 C ATOM 75 C PHE A 5 -2.967 3.601 3.169 1.00 0.00 C ATOM 76 O PHE A 5 -2.293 3.274 2.193 1.00 0.00 O ATOM 77 CB PHE A 5 -3.957 5.892 3.120 1.00 0.00 C ATOM 78 CG PHE A 5 -3.291 6.472 1.905 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.948 6.242 1.657 1.00 0.00 C ATOM 80 CD2 PHE A 5 -4.010 7.249 1.010 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.333 6.775 0.540 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.401 7.785 -0.108 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.061 7.548 -0.343 1.00 0.00 C ATOM 0 H PHE A 5 -5.700 4.842 4.433 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.668 4.164 2.029 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.891 6.424 3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.321 6.064 3.988 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.374 5.639 2.345 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.058 7.437 1.189 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.285 6.587 0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.972 8.389 -0.798 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.583 7.967 -1.216 1.00 0.00 H new ATOM 93 N LYS A 6 -2.646 3.292 4.413 1.00 0.00 N ATOM 94 CA LYS A 6 -1.450 2.526 4.731 1.00 0.00 C ATOM 95 C LYS A 6 -1.499 1.172 4.040 1.00 0.00 C ATOM 96 O LYS A 6 -0.527 0.746 3.417 1.00 0.00 O ATOM 97 CB LYS A 6 -1.314 2.345 6.245 1.00 0.00 C ATOM 98 CG LYS A 6 0.086 2.623 6.768 1.00 0.00 C ATOM 99 CD LYS A 6 1.117 1.722 6.109 1.00 0.00 C ATOM 100 CE LYS A 6 1.788 2.412 4.932 1.00 0.00 C ATOM 101 NZ LYS A 6 3.167 1.900 4.700 1.00 0.00 N ATOM 0 H LYS A 6 -3.200 3.561 5.226 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.580 3.075 4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.019 3.009 6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.595 1.325 6.507 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.343 3.666 6.585 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.108 2.474 7.848 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.871 1.434 6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.636 0.805 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.189 2.262 4.034 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.825 3.486 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.590 2.396 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.746 2.066 5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.130 0.880 4.501 1.00 0.00 H new ATOM 115 N ARG A 7 -2.648 0.509 4.133 1.00 0.00 N ATOM 116 CA ARG A 7 -2.824 -0.784 3.491 1.00 0.00 C ATOM 117 C ARG A 7 -2.620 -0.639 1.990 1.00 0.00 C ATOM 118 O ARG A 7 -1.923 -1.438 1.364 1.00 0.00 O ATOM 119 CB ARG A 7 -4.216 -1.346 3.781 1.00 0.00 C ATOM 120 CG ARG A 7 -4.197 -2.749 4.363 1.00 0.00 C ATOM 121 CD ARG A 7 -3.551 -2.773 5.739 1.00 0.00 C ATOM 122 NE ARG A 7 -3.605 -4.101 6.347 1.00 0.00 N ATOM 123 CZ ARG A 7 -2.811 -5.109 5.996 1.00 0.00 C ATOM 124 NH1 ARG A 7 -1.902 -4.947 5.042 1.00 0.00 N ATOM 125 NH2 ARG A 7 -2.925 -6.284 6.601 1.00 0.00 N ATOM 0 H ARG A 7 -3.464 0.845 4.644 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.086 -1.479 3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.730 -0.681 4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.795 -1.353 2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.216 -3.129 4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.653 -3.415 3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.512 -2.454 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.054 -2.056 6.388 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.292 -4.264 7.083 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.809 -4.046 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.296 -5.724 4.778 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.621 -6.414 7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.316 -7.057 6.332 1.00 0.00 H new ATOM 139 N LEU A 8 -3.217 0.407 1.424 1.00 0.00 N ATOM 140 CA LEU A 8 -3.082 0.677 0.002 1.00 0.00 C ATOM 141 C LEU A 8 -1.627 0.971 -0.322 1.00 0.00 C ATOM 142 O LEU A 8 -1.073 0.442 -1.286 1.00 0.00 O ATOM 143 CB LEU A 8 -3.959 1.860 -0.412 1.00 0.00 C ATOM 144 CG LEU A 8 -5.395 1.496 -0.805 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.393 2.172 0.122 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.667 1.880 -2.253 1.00 0.00 C ATOM 0 H LEU A 8 -3.796 1.077 1.929 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.410 -0.201 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.993 2.573 0.412 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.486 2.367 -1.253 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.513 0.417 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.406 1.901 -0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.215 1.847 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.274 3.254 0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.691 1.614 -2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.528 2.954 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.976 1.347 -2.907 1.00 0.00 H new ATOM 158 N GLU A 9 -1.003 1.805 0.507 1.00 0.00 N ATOM 159 CA GLU A 9 0.397 2.146 0.318 1.00 0.00 C ATOM 160 C GLU A 9 1.260 0.902 0.486 1.00 0.00 C ATOM 161 O GLU A 9 2.331 0.790 -0.111 1.00 0.00 O ATOM 162 CB GLU A 9 0.825 3.230 1.311 1.00 0.00 C ATOM 163 CG GLU A 9 1.386 4.476 0.645 1.00 0.00 C ATOM 164 CD GLU A 9 1.739 5.561 1.644 1.00 0.00 C ATOM 165 OE1 GLU A 9 0.812 6.121 2.265 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.944 5.849 1.806 1.00 0.00 O ATOM 0 H GLU A 9 -1.445 2.252 1.310 1.00 0.00 H new ATOM 0 HA GLU A 9 0.530 2.536 -0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.032 3.510 1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.577 2.818 1.985 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.275 4.209 0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.656 4.864 -0.065 1.00 0.00 H new ATOM 173 N LYS A 10 0.778 -0.042 1.294 1.00 0.00 N ATOM 174 CA LYS A 10 1.499 -1.285 1.524 1.00 0.00 C ATOM 175 C LYS A 10 1.470 -2.144 0.267 1.00 0.00 C ATOM 176 O LYS A 10 2.441 -2.827 -0.057 1.00 0.00 O ATOM 177 CB LYS A 10 0.885 -2.051 2.697 1.00 0.00 C ATOM 178 CG LYS A 10 1.775 -3.165 3.228 1.00 0.00 C ATOM 179 CD LYS A 10 1.995 -3.042 4.728 1.00 0.00 C ATOM 180 CE LYS A 10 1.119 -4.013 5.504 1.00 0.00 C ATOM 181 NZ LYS A 10 1.910 -5.135 6.081 1.00 0.00 N ATOM 0 H LYS A 10 -0.106 0.034 1.797 1.00 0.00 H new ATOM 0 HA LYS A 10 2.534 -1.047 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.671 -1.351 3.505 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.068 -2.477 2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.322 -4.131 3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.737 -3.138 2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.043 -3.232 4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.778 -2.022 5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.608 -3.480 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.349 -4.413 4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.277 -5.774 6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.378 -5.660 5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.629 -4.755 6.730 1.00 0.00 H new ATOM 195 N SER A 11 0.345 -2.095 -0.442 1.00 0.00 N ATOM 196 CA SER A 11 0.180 -2.858 -1.671 1.00 0.00 C ATOM 197 C SER A 11 1.056 -2.288 -2.780 1.00 0.00 C ATOM 198 O SER A 11 1.681 -3.034 -3.535 1.00 0.00 O ATOM 199 CB SER A 11 -1.286 -2.852 -2.107 1.00 0.00 C ATOM 200 OG SER A 11 -2.140 -3.210 -1.034 1.00 0.00 O ATOM 0 H SER A 11 -0.466 -1.533 -0.184 1.00 0.00 H new ATOM 0 HA SER A 11 0.488 -3.886 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.555 -1.862 -2.475 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.425 -3.548 -2.934 1.00 0.00 H new ATOM 0 HG SER A 11 -2.129 -2.502 -0.357 1.00 0.00 H new