USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 : N 2 LYS NZ :NH3+ 165:sc=-0.00325 (180deg=-0.24) USER MOD Single : N 6 GLN : amide:sc= -2.85! C(o=-2.8!,f=-3.3!) USER MOD Single : N 9 LYS NZ :NH3+ -167:sc= -0.279 (180deg=-0.28) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 6.629 -2.415 -2.765 1.00 0.00 N ATOM 24 CA LYS N 2 6.825 -1.132 -2.104 1.00 0.00 C ATOM 25 C LYS N 2 7.421 -1.336 -0.716 1.00 0.00 C ATOM 26 O LYS N 2 8.130 -0.472 -0.201 1.00 0.00 O ATOM 27 CB LYS N 2 5.492 -0.390 -1.986 1.00 0.00 C ATOM 28 CG LYS N 2 5.735 1.006 -1.409 1.00 0.00 C ATOM 29 CD LYS N 2 4.426 1.799 -1.420 1.00 0.00 C ATOM 30 CE LYS N 2 4.576 3.041 -0.540 1.00 0.00 C ATOM 31 NZ LYS N 2 5.693 3.883 -1.055 1.00 0.00 N ATOM 0 HA LYS N 2 7.515 -0.538 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS N 2 5.018 -0.313 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS N 2 4.809 -0.947 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS N 2 6.117 0.929 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS N 2 6.493 1.526 -1.995 1.00 0.00 H new ATOM 0 HD2 LYS N 2 4.173 2.091 -2.439 1.00 0.00 H new ATOM 0 HD3 LYS N 2 3.609 1.178 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS N 2 3.648 3.612 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS N 2 4.773 2.748 0.491 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 5.638 4.831 -0.630 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 6.602 3.444 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 5.619 3.962 -2.089 1.00 0.00 H new ATOM 45 N ARG N 3 7.125 -2.484 -0.115 1.00 0.00 N ATOM 46 CA ARG N 3 7.634 -2.792 1.217 1.00 0.00 C ATOM 47 C ARG N 3 9.130 -3.086 1.173 1.00 0.00 C ATOM 48 O ARG N 3 9.898 -2.550 1.972 1.00 0.00 O ATOM 49 CB ARG N 3 6.891 -3.998 1.793 1.00 0.00 C ATOM 50 CG ARG N 3 5.398 -3.676 1.903 1.00 0.00 C ATOM 51 CD ARG N 3 4.660 -4.848 2.564 1.00 0.00 C ATOM 52 NE ARG N 3 3.393 -5.115 1.882 1.00 0.00 N ATOM 53 CZ ARG N 3 2.578 -4.135 1.494 1.00 0.00 C ATOM 54 NH1 ARG N 3 2.855 -2.892 1.778 1.00 0.00 N ATOM 55 NH2 ARG N 3 1.483 -4.421 0.845 1.00 0.00 N ATOM 0 H ARG N 3 6.540 -3.212 -0.525 1.00 0.00 H new ATOM 0 HA ARG N 3 7.469 -1.923 1.854 1.00 0.00 H new ATOM 0 HB2 ARG N 3 7.040 -4.869 1.154 1.00 0.00 H new ATOM 0 HB3 ARG N 3 7.292 -4.251 2.774 1.00 0.00 H new ATOM 0 HG2 ARG N 3 5.255 -2.768 2.488 1.00 0.00 H new ATOM 0 HG3 ARG N 3 4.984 -3.486 0.913 1.00 0.00 H new ATOM 0 HD2 ARG N 3 5.287 -5.739 2.538 1.00 0.00 H new ATOM 0 HD3 ARG N 3 4.472 -4.620 3.613 1.00 0.00 H new ATOM 0 HE ARG N 3 3.125 -6.082 1.698 1.00 0.00 H new ATOM 0 HH11 ARG N 3 3.701 -2.665 2.301 1.00 0.00 H new ATOM 0 HH12 ARG N 3 2.226 -2.148 1.477 1.00 0.00 H new ATOM 0 HH21 ARG N 3 1.253 -5.393 0.636 1.00 0.00 H new ATOM 0 HH22 ARG N 3 0.857 -3.673 0.547 1.00 0.00 H new ATOM 69 N ILE N 4 9.541 -3.939 0.240 1.00 0.00 N ATOM 70 CA ILE N 4 10.953 -4.286 0.117 1.00 0.00 C ATOM 71 C ILE N 4 11.743 -3.098 -0.422 1.00 0.00 C ATOM 72 O ILE N 4 12.912 -2.912 -0.084 1.00 0.00 O ATOM 73 CB ILE N 4 11.124 -5.497 -0.807 1.00 0.00 C ATOM 74 CG1 ILE N 4 10.888 -5.080 -2.264 1.00 0.00 C ATOM 75 CG2 ILE N 4 10.112 -6.577 -0.420 1.00 0.00 C ATOM 76 CD1 ILE N 4 10.879 -6.322 -3.163 1.00 0.00 C ATOM 0 H ILE N 4 8.927 -4.397 -0.433 1.00 0.00 H new ATOM 0 HA ILE N 4 11.336 -4.543 1.105 1.00 0.00 H new ATOM 0 HB ILE N 4 12.137 -5.886 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE N 4 9.940 -4.549 -2.351 1.00 0.00 H new ATOM 0 HG13 ILE N 4 11.669 -4.392 -2.586 1.00 0.00 H new ATOM 0 HG21 ILE N 4 10.232 -7.439 -1.076 1.00 0.00 H new ATOM 0 HG22 ILE N 4 10.281 -6.881 0.613 1.00 0.00 H new ATOM 0 HG23 ILE N 4 9.101 -6.182 -0.521 1.00 0.00 H new ATOM 0 HD11 ILE N 4 10.711 -6.021 -4.197 1.00 0.00 H new ATOM 0 HD12 ILE N 4 11.838 -6.834 -3.085 1.00 0.00 H new ATOM 0 HD13 ILE N 4 10.082 -6.994 -2.847 1.00 0.00 H new ATOM 88 N VAL N 5 11.092 -2.296 -1.257 1.00 0.00 N ATOM 89 CA VAL N 5 11.737 -1.123 -1.833 1.00 0.00 C ATOM 90 C VAL N 5 11.942 -0.056 -0.762 1.00 0.00 C ATOM 91 O VAL N 5 12.863 0.754 -0.848 1.00 0.00 O ATOM 92 CB VAL N 5 10.879 -0.563 -2.971 1.00 0.00 C ATOM 93 CG1 VAL N 5 11.411 0.809 -3.394 1.00 0.00 C ATOM 94 CG2 VAL N 5 10.927 -1.520 -4.169 1.00 0.00 C ATOM 0 H VAL N 5 10.125 -2.435 -1.548 1.00 0.00 H new ATOM 0 HA VAL N 5 12.710 -1.414 -2.230 1.00 0.00 H new ATOM 0 HB VAL N 5 9.850 -0.461 -2.627 1.00 0.00 H new ATOM 0 HG11 VAL N 5 10.797 1.203 -4.204 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.373 1.491 -2.545 1.00 0.00 H new ATOM 0 HG13 VAL N 5 12.442 0.710 -3.735 1.00 0.00 H new ATOM 0 HG21 VAL N 5 10.316 -1.121 -4.978 1.00 0.00 H new ATOM 0 HG22 VAL N 5 11.957 -1.625 -4.510 1.00 0.00 H new ATOM 0 HG23 VAL N 5 10.542 -2.495 -3.871 1.00 0.00 H new ATOM 104 N GLN N 6 11.078 -0.064 0.248 1.00 0.00 N ATOM 105 CA GLN N 6 11.176 0.907 1.332 1.00 0.00 C ATOM 106 C GLN N 6 12.453 0.682 2.135 1.00 0.00 C ATOM 107 O GLN N 6 13.168 1.628 2.466 1.00 0.00 O ATOM 108 CB GLN N 6 9.961 0.778 2.256 1.00 0.00 C ATOM 109 CG GLN N 6 9.705 2.110 2.965 1.00 0.00 C ATOM 110 CD GLN N 6 10.948 2.537 3.737 1.00 0.00 C ATOM 111 OE1 GLN N 6 11.460 1.778 4.560 1.00 0.00 O ATOM 112 NE2 GLN N 6 11.466 3.715 3.521 1.00 0.00 N ATOM 0 H GLN N 6 10.308 -0.727 0.339 1.00 0.00 H new ATOM 0 HA GLN N 6 11.202 1.908 0.901 1.00 0.00 H new ATOM 0 HB2 GLN N 6 9.083 0.488 1.679 1.00 0.00 H new ATOM 0 HB3 GLN N 6 10.133 -0.008 2.991 1.00 0.00 H new ATOM 0 HG2 GLN N 6 9.440 2.875 2.235 1.00 0.00 H new ATOM 0 HG3 GLN N 6 8.860 2.012 3.646 1.00 0.00 H new ATOM 0 HE21 GLN N 6 11.040 4.342 2.839 1.00 0.00 H new ATOM 0 HE22 GLN N 6 12.297 4.009 4.035 1.00 0.00 H new ATOM 121 N ARG N 7 12.725 -0.578 2.449 1.00 0.00 N ATOM 122 CA ARG N 7 13.912 -0.930 3.221 1.00 0.00 C ATOM 123 C ARG N 7 15.179 -0.403 2.551 1.00 0.00 C ATOM 124 O ARG N 7 16.146 -0.051 3.228 1.00 0.00 O ATOM 125 CB ARG N 7 14.005 -2.454 3.363 1.00 0.00 C ATOM 126 CG ARG N 7 13.075 -2.927 4.488 1.00 0.00 C ATOM 127 CD ARG N 7 13.623 -2.481 5.852 1.00 0.00 C ATOM 128 NE ARG N 7 13.546 -3.578 6.808 1.00 0.00 N ATOM 129 CZ ARG N 7 14.236 -3.550 7.944 1.00 0.00 C ATOM 130 NH1 ARG N 7 15.001 -2.528 8.217 1.00 0.00 N ATOM 131 NH2 ARG N 7 14.151 -4.544 8.784 1.00 0.00 N ATOM 0 H ARG N 7 12.143 -1.372 2.183 1.00 0.00 H new ATOM 0 HA ARG N 7 13.826 -0.471 4.206 1.00 0.00 H new ATOM 0 HB2 ARG N 7 13.729 -2.934 2.424 1.00 0.00 H new ATOM 0 HB3 ARG N 7 15.032 -2.747 3.580 1.00 0.00 H new ATOM 0 HG2 ARG N 7 12.075 -2.519 4.339 1.00 0.00 H new ATOM 0 HG3 ARG N 7 12.984 -4.013 4.462 1.00 0.00 H new ATOM 0 HD2 ARG N 7 14.657 -2.152 5.747 1.00 0.00 H new ATOM 0 HD3 ARG N 7 13.053 -1.628 6.220 1.00 0.00 H new ATOM 0 HE ARG N 7 12.952 -4.381 6.602 1.00 0.00 H new ATOM 0 HH11 ARG N 7 15.069 -1.752 7.559 1.00 0.00 H new ATOM 0 HH12 ARG N 7 15.531 -2.506 9.088 1.00 0.00 H new ATOM 0 HH21 ARG N 7 13.555 -5.343 8.570 1.00 0.00 H new ATOM 0 HH22 ARG N 7 14.681 -4.522 9.655 1.00 0.00 H new ATOM 145 N ILE N 8 15.176 -0.359 1.224 1.00 0.00 N ATOM 146 CA ILE N 8 16.342 0.118 0.487 1.00 0.00 C ATOM 147 C ILE N 8 16.643 1.574 0.841 1.00 0.00 C ATOM 148 O ILE N 8 17.782 1.923 1.143 1.00 0.00 O ATOM 149 CB ILE N 8 16.113 -0.053 -1.033 1.00 0.00 C ATOM 150 CG1 ILE N 8 17.381 -0.619 -1.691 1.00 0.00 C ATOM 151 CG2 ILE N 8 15.762 1.288 -1.693 1.00 0.00 C ATOM 152 CD1 ILE N 8 17.418 -2.141 -1.520 1.00 0.00 C ATOM 0 H ILE N 8 14.389 -0.644 0.641 1.00 0.00 H new ATOM 0 HA ILE N 8 17.209 -0.478 0.772 1.00 0.00 H new ATOM 0 HB ILE N 8 15.280 -0.742 -1.172 1.00 0.00 H new ATOM 0 HG12 ILE N 8 17.398 -0.362 -2.750 1.00 0.00 H new ATOM 0 HG13 ILE N 8 18.267 -0.171 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE N 8 15.606 1.138 -2.761 1.00 0.00 H new ATOM 0 HG22 ILE N 8 14.851 1.686 -1.246 1.00 0.00 H new ATOM 0 HG23 ILE N 8 16.579 1.993 -1.541 1.00 0.00 H new ATOM 0 HD11 ILE N 8 18.319 -2.538 -1.988 1.00 0.00 H new ATOM 0 HD12 ILE N 8 17.422 -2.388 -0.458 1.00 0.00 H new ATOM 0 HD13 ILE N 8 16.540 -2.582 -1.992 1.00 0.00 H new ATOM 164 N LYS N 9 15.622 2.417 0.813 1.00 0.00 N ATOM 165 CA LYS N 9 15.806 3.822 1.136 1.00 0.00 C ATOM 166 C LYS N 9 16.508 3.961 2.481 1.00 0.00 C ATOM 167 O LYS N 9 17.237 4.925 2.717 1.00 0.00 O ATOM 168 CB LYS N 9 14.442 4.521 1.174 1.00 0.00 C ATOM 169 CG LYS N 9 14.135 5.145 -0.195 1.00 0.00 C ATOM 170 CD LYS N 9 12.618 5.286 -0.373 1.00 0.00 C ATOM 171 CE LYS N 9 12.038 3.983 -0.935 1.00 0.00 C ATOM 172 NZ LYS N 9 10.594 3.890 -0.579 1.00 0.00 N ATOM 0 H LYS N 9 14.666 2.155 0.572 1.00 0.00 H new ATOM 0 HA LYS N 9 16.426 4.290 0.371 1.00 0.00 H new ATOM 0 HB2 LYS N 9 13.664 3.805 1.439 1.00 0.00 H new ATOM 0 HB3 LYS N 9 14.441 5.293 1.944 1.00 0.00 H new ATOM 0 HG2 LYS N 9 14.612 6.122 -0.275 1.00 0.00 H new ATOM 0 HG3 LYS N 9 14.547 4.523 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS N 9 12.151 5.520 0.583 1.00 0.00 H new ATOM 0 HD3 LYS N 9 12.397 6.114 -1.047 1.00 0.00 H new ATOM 0 HE2 LYS N 9 12.159 3.955 -2.018 1.00 0.00 H new ATOM 0 HE3 LYS N 9 12.579 3.127 -0.531 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 10.253 2.924 -0.761 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 10.469 4.118 0.428 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 10.050 4.563 -1.156 1.00 0.00 H new ATOM 186 N ASP N 10 16.293 2.985 3.352 1.00 0.00 N ATOM 187 CA ASP N 10 16.921 2.996 4.665 1.00 0.00 C ATOM 188 C ASP N 10 18.386 2.602 4.542 1.00 0.00 C ATOM 189 O ASP N 10 19.217 2.978 5.368 1.00 0.00 O ATOM 190 CB ASP N 10 16.199 2.030 5.607 1.00 0.00 C ATOM 191 CG ASP N 10 16.673 2.248 7.040 1.00 0.00 C ATOM 192 OD1 ASP N 10 17.702 1.695 7.393 1.00 0.00 O ATOM 193 OD2 ASP N 10 16.001 2.965 7.763 1.00 0.00 O ATOM 0 H ASP N 10 15.692 2.180 3.175 1.00 0.00 H new ATOM 0 HA ASP N 10 16.855 4.003 5.077 1.00 0.00 H new ATOM 0 HB2 ASP N 10 15.122 2.184 5.544 1.00 0.00 H new ATOM 0 HB3 ASP N 10 16.392 1.001 5.304 1.00 0.00 H new ATOM 198 N PHE N 11 18.695 1.838 3.502 1.00 0.00 N ATOM 199 CA PHE N 11 20.062 1.402 3.274 1.00 0.00 C ATOM 200 C PHE N 11 20.900 2.572 2.749 1.00 0.00 C ATOM 201 O PHE N 11 21.954 2.882 3.304 1.00 0.00 O ATOM 202 CB PHE N 11 20.066 0.221 2.291 1.00 0.00 C ATOM 203 CG PHE N 11 21.399 0.102 1.589 1.00 0.00 C ATOM 204 CD1 PHE N 11 22.589 0.344 2.285 1.00 0.00 C ATOM 205 CD2 PHE N 11 21.440 -0.260 0.237 1.00 0.00 C ATOM 206 CE1 PHE N 11 23.819 0.226 1.628 1.00 0.00 C ATOM 207 CE2 PHE N 11 22.669 -0.377 -0.420 1.00 0.00 C ATOM 208 CZ PHE N 11 23.860 -0.134 0.275 1.00 0.00 C ATOM 0 H PHE N 11 18.022 1.511 2.809 1.00 0.00 H new ATOM 0 HA PHE N 11 20.506 1.067 4.211 1.00 0.00 H new ATOM 0 HB2 PHE N 11 19.850 -0.703 2.827 1.00 0.00 H new ATOM 0 HB3 PHE N 11 19.274 0.355 1.554 1.00 0.00 H new ATOM 0 HD1 PHE N 11 22.558 0.622 3.328 1.00 0.00 H new ATOM 0 HD2 PHE N 11 20.522 -0.449 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE N 11 24.737 0.413 2.165 1.00 0.00 H new ATOM 0 HE2 PHE N 11 22.699 -0.655 -1.463 1.00 0.00 H new ATOM 0 HZ PHE N 11 24.809 -0.224 -0.232 1.00 0.00 H new ATOM 218 N LEU N 12 20.427 3.229 1.688 1.00 0.00 N ATOM 219 CA LEU N 12 21.144 4.359 1.126 1.00 0.00 C ATOM 220 C LEU N 12 20.967 5.607 1.986 1.00 0.00 C ATOM 221 O LEU N 12 21.878 6.429 2.091 1.00 0.00 O ATOM 222 CB LEU N 12 20.623 4.656 -0.277 1.00 0.00 C ATOM 223 CG LEU N 12 20.687 3.408 -1.166 1.00 0.00 C ATOM 224 CD1 LEU N 12 22.042 2.713 -1.016 1.00 0.00 C ATOM 225 CD2 LEU N 12 19.563 2.434 -0.803 1.00 0.00 C ATOM 0 H LEU N 12 19.557 2.995 1.209 1.00 0.00 H new ATOM 0 HA LEU N 12 22.202 4.099 1.091 1.00 0.00 H new ATOM 0 HB2 LEU N 12 19.594 5.012 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU N 12 21.212 5.456 -0.725 1.00 0.00 H new ATOM 0 HG LEU N 12 20.563 3.721 -2.203 1.00 0.00 H new ATOM 0 HD11 LEU N 12 22.070 1.829 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU N 12 22.837 3.398 -1.310 1.00 0.00 H new ATOM 0 HD13 LEU N 12 22.185 2.415 0.023 1.00 0.00 H new ATOM 0 HD21 LEU N 12 19.623 1.554 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.666 2.132 0.239 1.00 0.00 H new ATOM 0 HD23 LEU N 12 18.599 2.922 -0.946 1.00 0.00 H new ATOM 237 N ARG N 13 19.792 5.750 2.590 1.00 0.00 N ATOM 238 CA ARG N 13 19.509 6.913 3.428 1.00 0.00 C ATOM 239 C ARG N 13 19.067 6.458 4.808 1.00 0.00 C ATOM 240 O ARG N 13 18.853 7.278 5.701 1.00 0.00 O ATOM 241 CB ARG N 13 18.411 7.767 2.784 1.00 0.00 C ATOM 242 CG ARG N 13 18.502 7.653 1.260 1.00 0.00 C ATOM 243 CD ARG N 13 17.682 8.770 0.610 1.00 0.00 C ATOM 244 NE ARG N 13 18.432 10.019 0.619 1.00 0.00 N ATOM 245 CZ ARG N 13 18.078 11.038 -0.157 1.00 0.00 C ATOM 246 NH1 ARG N 13 17.042 10.931 -0.943 1.00 0.00 N ATOM 247 NH2 ARG N 13 18.767 12.147 -0.132 1.00 0.00 N ATOM 0 H ARG N 13 19.025 5.082 2.517 1.00 0.00 H new ATOM 0 HA ARG N 13 20.415 7.512 3.523 1.00 0.00 H new ATOM 0 HB2 ARG N 13 17.431 7.436 3.126 1.00 0.00 H new ATOM 0 HB3 ARG N 13 18.520 8.808 3.088 1.00 0.00 H new ATOM 0 HG2 ARG N 13 19.542 7.720 0.942 1.00 0.00 H new ATOM 0 HG3 ARG N 13 18.132 6.681 0.936 1.00 0.00 H new ATOM 0 HD2 ARG N 13 17.430 8.496 -0.415 1.00 0.00 H new ATOM 0 HD3 ARG N 13 16.742 8.899 1.146 1.00 0.00 H new ATOM 0 HE ARG N 13 19.242 10.113 1.231 1.00 0.00 H new ATOM 0 HH11 ARG N 13 16.503 10.065 -0.962 1.00 0.00 H new ATOM 0 HH12 ARG N 13 16.771 11.713 -1.538 1.00 0.00 H new ATOM 0 HH21 ARG N 13 19.576 12.231 0.483 1.00 0.00 H new ATOM 0 HH22 ARG N 13 18.496 12.929 -0.727 1.00 0.00 H new