USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 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+ 163:sc= -0.0796 (180deg=-0.748) USER MOD Single : N 6 GLN :FLIP amide:sc= -1.06 F(o=-2,f=-1.1) USER MOD Single : N 9 LYS NZ :NH3+ -160:sc= -0.103 (180deg=-0.806) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 5.501 0.013 3.342 1.00 0.00 N ATOM 24 CA LYS N 2 6.048 0.750 2.209 1.00 0.00 C ATOM 25 C LYS N 2 7.352 1.438 2.598 1.00 0.00 C ATOM 26 O LYS N 2 8.289 1.508 1.804 1.00 0.00 O ATOM 27 CB LYS N 2 5.038 1.797 1.732 1.00 0.00 C ATOM 28 CG LYS N 2 3.826 1.102 1.096 1.00 0.00 C ATOM 29 CD LYS N 2 4.075 0.894 -0.401 1.00 0.00 C ATOM 30 CE LYS N 2 3.057 -0.104 -0.955 1.00 0.00 C ATOM 31 NZ LYS N 2 1.738 0.111 -0.294 1.00 0.00 N ATOM 0 HA LYS N 2 6.249 0.045 1.402 1.00 0.00 H new ATOM 0 HB2 LYS N 2 4.716 2.413 2.571 1.00 0.00 H new ATOM 0 HB3 LYS N 2 5.507 2.464 1.009 1.00 0.00 H new ATOM 0 HG2 LYS N 2 3.649 0.142 1.582 1.00 0.00 H new ATOM 0 HG3 LYS N 2 2.930 1.705 1.245 1.00 0.00 H new ATOM 0 HD2 LYS N 2 3.993 1.844 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS N 2 5.088 0.525 -0.564 1.00 0.00 H new ATOM 0 HE2 LYS N 2 2.960 0.021 -2.033 1.00 0.00 H new ATOM 0 HE3 LYS N 2 3.400 -1.124 -0.782 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 0.991 -0.349 -0.852 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 1.758 -0.299 0.662 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 1.544 1.131 -0.229 1.00 0.00 H new ATOM 45 N ARG N 3 7.404 1.945 3.825 1.00 0.00 N ATOM 46 CA ARG N 3 8.599 2.626 4.310 1.00 0.00 C ATOM 47 C ARG N 3 9.778 1.660 4.362 1.00 0.00 C ATOM 48 O ARG N 3 10.867 1.969 3.880 1.00 0.00 O ATOM 49 CB ARG N 3 8.343 3.203 5.704 1.00 0.00 C ATOM 50 CG ARG N 3 7.496 4.474 5.583 1.00 0.00 C ATOM 51 CD ARG N 3 7.259 5.075 6.975 1.00 0.00 C ATOM 52 NE ARG N 3 5.878 5.542 7.109 1.00 0.00 N ATOM 53 CZ ARG N 3 5.259 6.208 6.135 1.00 0.00 C ATOM 54 NH1 ARG N 3 5.899 6.533 5.045 1.00 0.00 N ATOM 55 NH2 ARG N 3 4.011 6.558 6.281 1.00 0.00 N ATOM 0 H ARG N 3 6.639 1.898 4.498 1.00 0.00 H new ATOM 0 HA ARG N 3 8.839 3.437 3.623 1.00 0.00 H new ATOM 0 HB2 ARG N 3 7.829 2.469 6.325 1.00 0.00 H new ATOM 0 HB3 ARG N 3 9.289 3.429 6.195 1.00 0.00 H new ATOM 0 HG2 ARG N 3 8.001 5.199 4.945 1.00 0.00 H new ATOM 0 HG3 ARG N 3 6.542 4.243 5.109 1.00 0.00 H new ATOM 0 HD2 ARG N 3 7.471 4.328 7.740 1.00 0.00 H new ATOM 0 HD3 ARG N 3 7.946 5.905 7.140 1.00 0.00 H new ATOM 0 HE ARG N 3 5.374 5.352 7.975 1.00 0.00 H new ATOM 0 HH11 ARG N 3 6.880 6.277 4.934 1.00 0.00 H new ATOM 0 HH12 ARG N 3 5.418 7.043 4.304 1.00 0.00 H new ATOM 0 HH21 ARG N 3 3.512 6.322 7.139 1.00 0.00 H new ATOM 0 HH22 ARG N 3 3.534 7.068 5.537 1.00 0.00 H new ATOM 69 N ILE N 4 9.553 0.487 4.945 1.00 0.00 N ATOM 70 CA ILE N 4 10.607 -0.516 5.046 1.00 0.00 C ATOM 71 C ILE N 4 10.998 -1.009 3.658 1.00 0.00 C ATOM 72 O ILE N 4 12.152 -1.361 3.413 1.00 0.00 O ATOM 73 CB ILE N 4 10.130 -1.693 5.900 1.00 0.00 C ATOM 74 CG1 ILE N 4 9.791 -1.194 7.307 1.00 0.00 C ATOM 75 CG2 ILE N 4 11.238 -2.743 5.986 1.00 0.00 C ATOM 76 CD1 ILE N 4 9.039 -2.287 8.070 1.00 0.00 C ATOM 0 H ILE N 4 8.659 0.209 5.351 1.00 0.00 H new ATOM 0 HA ILE N 4 11.478 -0.063 5.519 1.00 0.00 H new ATOM 0 HB ILE N 4 9.244 -2.137 5.446 1.00 0.00 H new ATOM 0 HG12 ILE N 4 10.704 -0.927 7.839 1.00 0.00 H new ATOM 0 HG13 ILE N 4 9.181 -0.292 7.247 1.00 0.00 H new ATOM 0 HG21 ILE N 4 10.898 -3.581 6.594 1.00 0.00 H new ATOM 0 HG22 ILE N 4 11.482 -3.097 4.984 1.00 0.00 H new ATOM 0 HG23 ILE N 4 12.124 -2.300 6.441 1.00 0.00 H new ATOM 0 HD11 ILE N 4 8.798 -1.931 9.072 1.00 0.00 H new ATOM 0 HD12 ILE N 4 8.118 -2.533 7.541 1.00 0.00 H new ATOM 0 HD13 ILE N 4 9.665 -3.177 8.142 1.00 0.00 H new ATOM 88 N VAL N 5 10.027 -1.025 2.751 1.00 0.00 N ATOM 89 CA VAL N 5 10.273 -1.469 1.384 1.00 0.00 C ATOM 90 C VAL N 5 11.051 -0.408 0.614 1.00 0.00 C ATOM 91 O VAL N 5 11.823 -0.724 -0.292 1.00 0.00 O ATOM 92 CB VAL N 5 8.942 -1.747 0.682 1.00 0.00 C ATOM 93 CG1 VAL N 5 9.194 -2.067 -0.792 1.00 0.00 C ATOM 94 CG2 VAL N 5 8.249 -2.937 1.351 1.00 0.00 C ATOM 0 H VAL N 5 9.066 -0.737 2.937 1.00 0.00 H new ATOM 0 HA VAL N 5 10.864 -2.385 1.414 1.00 0.00 H new ATOM 0 HB VAL N 5 8.305 -0.866 0.757 1.00 0.00 H new ATOM 0 HG11 VAL N 5 8.244 -2.264 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL N 5 9.684 -1.219 -1.270 1.00 0.00 H new ATOM 0 HG13 VAL N 5 9.834 -2.946 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL N 5 7.301 -3.134 0.851 1.00 0.00 H new ATOM 0 HG22 VAL N 5 8.888 -3.817 1.279 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.064 -2.708 2.400 1.00 0.00 H new ATOM 104 N GLN N 6 10.845 0.851 0.984 1.00 0.00 N ATOM 105 CA GLN N 6 11.534 1.954 0.325 1.00 0.00 C ATOM 106 C GLN N 6 13.029 1.895 0.629 1.00 0.00 C ATOM 107 O GLN N 6 13.857 2.288 -0.192 1.00 0.00 O ATOM 108 CB GLN N 6 10.954 3.291 0.808 1.00 0.00 C ATOM 109 CG GLN N 6 10.771 4.239 -0.381 1.00 0.00 C ATOM 110 CD GLN N 6 12.078 4.359 -1.158 1.00 0.00 C ATOM 111 OE1 GLN N 6 13.163 4.733 -0.537 1.00 0.00 O flip ATOM 112 NE2 GLN N 6 12.111 4.104 -2.361 1.00 0.00 N flip ATOM 0 H GLN N 6 10.211 1.132 1.732 1.00 0.00 H new ATOM 0 HA GLN N 6 11.390 1.870 -0.752 1.00 0.00 H new ATOM 0 HB2 GLN N 6 9.997 3.125 1.303 1.00 0.00 H new ATOM 0 HB3 GLN N 6 11.619 3.741 1.544 1.00 0.00 H new ATOM 0 HG2 GLN N 6 9.982 3.867 -1.035 1.00 0.00 H new ATOM 0 HG3 GLN N 6 10.456 5.221 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN N 6 11.261 3.812 -2.844 1.00 0.00 H new ATOM 0 HE22 GLN N 6 12.988 4.185 -2.876 1.00 0.00 H new ATOM 121 N ARG N 7 13.362 1.399 1.816 1.00 0.00 N ATOM 122 CA ARG N 7 14.757 1.289 2.226 1.00 0.00 C ATOM 123 C ARG N 7 15.478 0.229 1.397 1.00 0.00 C ATOM 124 O ARG N 7 16.674 0.345 1.133 1.00 0.00 O ATOM 125 CB ARG N 7 14.836 0.923 3.712 1.00 0.00 C ATOM 126 CG ARG N 7 14.691 2.188 4.567 1.00 0.00 C ATOM 127 CD ARG N 7 15.930 3.083 4.396 1.00 0.00 C ATOM 128 NE ARG N 7 16.381 3.594 5.691 1.00 0.00 N ATOM 129 CZ ARG N 7 15.529 4.056 6.604 1.00 0.00 C ATOM 130 NH1 ARG N 7 14.254 4.138 6.336 1.00 0.00 N ATOM 131 NH2 ARG N 7 15.974 4.451 7.765 1.00 0.00 N ATOM 0 H ARG N 7 12.689 1.068 2.508 1.00 0.00 H new ATOM 0 HA ARG N 7 15.243 2.251 2.063 1.00 0.00 H new ATOM 0 HB2 ARG N 7 14.050 0.211 3.963 1.00 0.00 H new ATOM 0 HB3 ARG N 7 15.787 0.436 3.926 1.00 0.00 H new ATOM 0 HG2 ARG N 7 13.794 2.734 4.274 1.00 0.00 H new ATOM 0 HG3 ARG N 7 14.570 1.916 5.616 1.00 0.00 H new ATOM 0 HD2 ARG N 7 16.732 2.516 3.924 1.00 0.00 H new ATOM 0 HD3 ARG N 7 15.695 3.915 3.733 1.00 0.00 H new ATOM 0 HE ARG N 7 17.379 3.596 5.901 1.00 0.00 H new ATOM 0 HH11 ARG N 7 13.905 3.847 5.423 1.00 0.00 H new ATOM 0 HH12 ARG N 7 13.607 4.493 7.040 1.00 0.00 H new ATOM 0 HH21 ARG N 7 16.972 4.405 7.971 1.00 0.00 H new ATOM 0 HH22 ARG N 7 15.324 4.805 8.467 1.00 0.00 H new ATOM 145 N ILE N 8 14.745 -0.801 0.987 1.00 0.00 N ATOM 146 CA ILE N 8 15.335 -1.868 0.187 1.00 0.00 C ATOM 147 C ILE N 8 15.900 -1.304 -1.107 1.00 0.00 C ATOM 148 O ILE N 8 16.942 -1.745 -1.578 1.00 0.00 O ATOM 149 CB ILE N 8 14.285 -2.935 -0.129 1.00 0.00 C ATOM 150 CG1 ILE N 8 13.753 -3.528 1.179 1.00 0.00 C ATOM 151 CG2 ILE N 8 14.923 -4.045 -0.968 1.00 0.00 C ATOM 152 CD1 ILE N 8 12.600 -4.487 0.876 1.00 0.00 C ATOM 0 H ILE N 8 13.753 -0.919 1.192 1.00 0.00 H new ATOM 0 HA ILE N 8 16.143 -2.323 0.759 1.00 0.00 H new ATOM 0 HB ILE N 8 13.464 -2.484 -0.686 1.00 0.00 H new ATOM 0 HG12 ILE N 8 14.551 -4.056 1.702 1.00 0.00 H new ATOM 0 HG13 ILE N 8 13.412 -2.731 1.840 1.00 0.00 H new ATOM 0 HG21 ILE N 8 14.176 -4.806 -1.194 1.00 0.00 H new ATOM 0 HG22 ILE N 8 15.305 -3.624 -1.898 1.00 0.00 H new ATOM 0 HG23 ILE N 8 15.744 -4.497 -0.410 1.00 0.00 H new ATOM 0 HD11 ILE N 8 12.223 -4.908 1.808 1.00 0.00 H new ATOM 0 HD12 ILE N 8 11.799 -3.946 0.372 1.00 0.00 H new ATOM 0 HD13 ILE N 8 12.955 -5.291 0.232 1.00 0.00 H new ATOM 164 N LYS N 9 15.216 -0.321 -1.675 1.00 0.00 N ATOM 165 CA LYS N 9 15.683 0.297 -2.907 1.00 0.00 C ATOM 166 C LYS N 9 16.876 1.199 -2.612 1.00 0.00 C ATOM 167 O LYS N 9 17.873 1.187 -3.334 1.00 0.00 O ATOM 168 CB LYS N 9 14.551 1.111 -3.542 1.00 0.00 C ATOM 169 CG LYS N 9 13.754 0.227 -4.506 1.00 0.00 C ATOM 170 CD LYS N 9 12.581 1.025 -5.079 1.00 0.00 C ATOM 171 CE LYS N 9 11.713 0.109 -5.943 1.00 0.00 C ATOM 172 NZ LYS N 9 12.577 -0.632 -6.904 1.00 0.00 N ATOM 0 H LYS N 9 14.345 0.062 -1.307 1.00 0.00 H new ATOM 0 HA LYS N 9 15.992 -0.482 -3.604 1.00 0.00 H new ATOM 0 HB2 LYS N 9 13.894 1.504 -2.766 1.00 0.00 H new ATOM 0 HB3 LYS N 9 14.962 1.968 -4.075 1.00 0.00 H new ATOM 0 HG2 LYS N 9 14.398 -0.123 -5.313 1.00 0.00 H new ATOM 0 HG3 LYS N 9 13.386 -0.657 -3.986 1.00 0.00 H new ATOM 0 HD2 LYS N 9 11.987 1.449 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS N 9 12.952 1.860 -5.674 1.00 0.00 H new ATOM 0 HE2 LYS N 9 11.167 -0.593 -5.313 1.00 0.00 H new ATOM 0 HE3 LYS N 9 10.971 0.697 -6.483 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 11.998 -0.981 -7.694 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 13.314 0.004 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 13.024 -1.437 -6.420 1.00 0.00 H new ATOM 186 N ASP N 10 16.766 1.968 -1.537 1.00 0.00 N ATOM 187 CA ASP N 10 17.841 2.867 -1.136 1.00 0.00 C ATOM 188 C ASP N 10 19.101 2.067 -0.828 1.00 0.00 C ATOM 189 O ASP N 10 20.216 2.576 -0.921 1.00 0.00 O ATOM 190 CB ASP N 10 17.426 3.672 0.097 1.00 0.00 C ATOM 191 CG ASP N 10 18.445 4.774 0.365 1.00 0.00 C ATOM 192 OD1 ASP N 10 18.693 5.557 -0.538 1.00 0.00 O ATOM 193 OD2 ASP N 10 18.963 4.819 1.469 1.00 0.00 O ATOM 0 H ASP N 10 15.947 1.988 -0.929 1.00 0.00 H new ATOM 0 HA ASP N 10 18.045 3.556 -1.956 1.00 0.00 H new ATOM 0 HB2 ASP N 10 16.439 4.107 -0.058 1.00 0.00 H new ATOM 0 HB3 ASP N 10 17.352 3.015 0.963 1.00 0.00 H new ATOM 198 N PHE N 11 18.910 0.813 -0.447 1.00 0.00 N ATOM 199 CA PHE N 11 20.033 -0.052 -0.119 1.00 0.00 C ATOM 200 C PHE N 11 20.962 -0.210 -1.327 1.00 0.00 C ATOM 201 O PHE N 11 22.176 -0.047 -1.204 1.00 0.00 O ATOM 202 CB PHE N 11 19.497 -1.411 0.351 1.00 0.00 C ATOM 203 CG PHE N 11 20.527 -2.501 0.161 1.00 0.00 C ATOM 204 CD1 PHE N 11 21.878 -2.252 0.428 1.00 0.00 C ATOM 205 CD2 PHE N 11 20.122 -3.768 -0.275 1.00 0.00 C ATOM 206 CE1 PHE N 11 22.822 -3.269 0.258 1.00 0.00 C ATOM 207 CE2 PHE N 11 21.066 -4.785 -0.446 1.00 0.00 C ATOM 208 CZ PHE N 11 22.417 -4.536 -0.179 1.00 0.00 C ATOM 0 H PHE N 11 17.994 0.374 -0.358 1.00 0.00 H new ATOM 0 HA PHE N 11 20.618 0.396 0.685 1.00 0.00 H new ATOM 0 HB2 PHE N 11 19.218 -1.351 1.403 1.00 0.00 H new ATOM 0 HB3 PHE N 11 18.593 -1.660 -0.205 1.00 0.00 H new ATOM 0 HD1 PHE N 11 22.191 -1.275 0.765 1.00 0.00 H new ATOM 0 HD2 PHE N 11 19.079 -3.960 -0.480 1.00 0.00 H new ATOM 0 HE1 PHE N 11 23.865 -3.077 0.464 1.00 0.00 H new ATOM 0 HE2 PHE N 11 20.753 -5.762 -0.784 1.00 0.00 H new ATOM 0 HZ PHE N 11 23.147 -5.321 -0.310 1.00 0.00 H new ATOM 218 N LEU N 12 20.397 -0.532 -2.491 1.00 0.00 N ATOM 219 CA LEU N 12 21.204 -0.711 -3.688 1.00 0.00 C ATOM 220 C LEU N 12 21.708 0.618 -4.243 1.00 0.00 C ATOM 221 O LEU N 12 22.892 0.758 -4.548 1.00 0.00 O ATOM 222 CB LEU N 12 20.388 -1.423 -4.763 1.00 0.00 C ATOM 223 CG LEU N 12 19.810 -2.739 -4.224 1.00 0.00 C ATOM 224 CD1 LEU N 12 20.908 -3.556 -3.536 1.00 0.00 C ATOM 225 CD2 LEU N 12 18.684 -2.451 -3.228 1.00 0.00 C ATOM 0 H LEU N 12 19.396 -0.672 -2.626 1.00 0.00 H new ATOM 0 HA LEU N 12 22.069 -1.312 -3.408 1.00 0.00 H new ATOM 0 HB2 LEU N 12 19.578 -0.776 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU N 12 21.017 -1.625 -5.630 1.00 0.00 H new ATOM 0 HG LEU N 12 19.410 -3.311 -5.061 1.00 0.00 H new ATOM 0 HD11 LEU N 12 20.486 -4.487 -3.158 1.00 0.00 H new ATOM 0 HD12 LEU N 12 21.698 -3.780 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU N 12 21.323 -2.983 -2.707 1.00 0.00 H new ATOM 0 HD21 LEU N 12 18.281 -3.392 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.075 -1.865 -2.396 1.00 0.00 H new ATOM 0 HD23 LEU N 12 17.893 -1.891 -3.726 1.00 0.00 H new ATOM 237 N ARG N 13 20.811 1.586 -4.378 1.00 0.00 N ATOM 238 CA ARG N 13 21.185 2.896 -4.906 1.00 0.00 C ATOM 239 C ARG N 13 20.933 3.951 -3.846 1.00 0.00 C ATOM 240 O ARG N 13 21.437 5.070 -3.935 1.00 0.00 O ATOM 241 CB ARG N 13 20.362 3.204 -6.168 1.00 0.00 C ATOM 242 CG ARG N 13 21.298 3.576 -7.327 1.00 0.00 C ATOM 243 CD ARG N 13 22.050 4.873 -6.998 1.00 0.00 C ATOM 244 NE ARG N 13 22.142 5.732 -8.179 1.00 0.00 N ATOM 245 CZ ARG N 13 22.429 5.246 -9.386 1.00 0.00 C ATOM 246 NH1 ARG N 13 22.715 3.983 -9.539 1.00 0.00 N ATOM 247 NH2 ARG N 13 22.448 6.044 -10.418 1.00 0.00 N ATOM 0 H ARG N 13 19.826 1.493 -4.132 1.00 0.00 H new ATOM 0 HA ARG N 13 22.242 2.897 -5.171 1.00 0.00 H new ATOM 0 HB2 ARG N 13 19.760 2.337 -6.440 1.00 0.00 H new ATOM 0 HB3 ARG N 13 19.671 4.023 -5.970 1.00 0.00 H new ATOM 0 HG2 ARG N 13 22.009 2.769 -7.505 1.00 0.00 H new ATOM 0 HG3 ARG N 13 20.723 3.702 -8.244 1.00 0.00 H new ATOM 0 HD2 ARG N 13 21.537 5.403 -6.196 1.00 0.00 H new ATOM 0 HD3 ARG N 13 23.050 4.637 -6.635 1.00 0.00 H new ATOM 0 HE ARG N 13 21.981 6.734 -8.075 1.00 0.00 H new ATOM 0 HH11 ARG N 13 22.720 3.360 -8.732 1.00 0.00 H new ATOM 0 HH12 ARG N 13 22.934 3.618 -10.466 1.00 0.00 H new ATOM 0 HH21 ARG N 13 22.244 7.036 -10.299 1.00 0.00 H new ATOM 0 HH22 ARG N 13 22.667 5.676 -11.344 1.00 0.00 H new