USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : N 6 GLN : amide:sc= -0.517 X(o=-0.52,f=-0.19) USER MOD Single : N 9 LYS NZ :NH3+ -165:sc= -0.0314 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 5.613 1.380 0.005 1.00 0.00 N ATOM 24 CA LYS N 2 6.382 1.264 1.236 1.00 0.00 C ATOM 25 C LYS N 2 7.204 -0.019 1.219 1.00 0.00 C ATOM 26 O LYS N 2 8.263 -0.097 1.839 1.00 0.00 O ATOM 27 CB LYS N 2 5.444 1.262 2.444 1.00 0.00 C ATOM 28 CG LYS N 2 4.750 2.621 2.552 1.00 0.00 C ATOM 29 CD LYS N 2 3.721 2.583 3.685 1.00 0.00 C ATOM 30 CE LYS N 2 4.438 2.485 5.036 1.00 0.00 C ATOM 31 NZ LYS N 2 3.526 2.969 6.111 1.00 0.00 N ATOM 0 HA LYS N 2 7.055 2.118 1.311 1.00 0.00 H new ATOM 0 HB2 LYS N 2 4.702 0.470 2.341 1.00 0.00 H new ATOM 0 HB3 LYS N 2 6.006 1.055 3.355 1.00 0.00 H new ATOM 0 HG2 LYS N 2 5.486 3.402 2.741 1.00 0.00 H new ATOM 0 HG3 LYS N 2 4.260 2.866 1.610 1.00 0.00 H new ATOM 0 HD2 LYS N 2 3.102 3.480 3.656 1.00 0.00 H new ATOM 0 HD3 LYS N 2 3.054 1.731 3.554 1.00 0.00 H new ATOM 0 HE2 LYS N 2 4.734 1.454 5.230 1.00 0.00 H new ATOM 0 HE3 LYS N 2 5.351 3.081 5.021 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 4.008 2.905 7.030 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 3.265 3.959 5.925 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 2.668 2.382 6.128 1.00 0.00 H new ATOM 45 N ARG N 3 6.703 -1.022 0.505 1.00 0.00 N ATOM 46 CA ARG N 3 7.392 -2.304 0.410 1.00 0.00 C ATOM 47 C ARG N 3 8.646 -2.187 -0.449 1.00 0.00 C ATOM 48 O ARG N 3 9.718 -2.648 -0.057 1.00 0.00 O ATOM 49 CB ARG N 3 6.459 -3.356 -0.193 1.00 0.00 C ATOM 50 CG ARG N 3 5.170 -3.430 0.630 1.00 0.00 C ATOM 51 CD ARG N 3 4.425 -4.726 0.301 1.00 0.00 C ATOM 52 NE ARG N 3 5.286 -5.879 0.533 1.00 0.00 N ATOM 53 CZ ARG N 3 4.782 -7.105 0.630 1.00 0.00 C ATOM 54 NH1 ARG N 3 3.495 -7.290 0.528 1.00 0.00 N ATOM 55 NH2 ARG N 3 5.575 -8.122 0.830 1.00 0.00 N ATOM 0 H ARG N 3 5.826 -0.972 -0.014 1.00 0.00 H new ATOM 0 HA ARG N 3 7.685 -2.606 1.416 1.00 0.00 H new ATOM 0 HB2 ARG N 3 6.228 -3.102 -1.228 1.00 0.00 H new ATOM 0 HB3 ARG N 3 6.951 -4.329 -0.206 1.00 0.00 H new ATOM 0 HG2 ARG N 3 5.403 -3.393 1.694 1.00 0.00 H new ATOM 0 HG3 ARG N 3 4.537 -2.570 0.412 1.00 0.00 H new ATOM 0 HD2 ARG N 3 3.528 -4.804 0.916 1.00 0.00 H new ATOM 0 HD3 ARG N 3 4.098 -4.711 -0.739 1.00 0.00 H new ATOM 0 HE ARG N 3 6.293 -5.743 0.622 1.00 0.00 H new ATOM 0 HH11 ARG N 3 2.876 -6.494 0.374 1.00 0.00 H new ATOM 0 HH12 ARG N 3 3.107 -8.231 0.602 1.00 0.00 H new ATOM 0 HH21 ARG N 3 6.581 -7.976 0.912 1.00 0.00 H new ATOM 0 HH22 ARG N 3 5.189 -9.063 0.905 1.00 0.00 H new ATOM 69 N ILE N 4 8.512 -1.572 -1.621 1.00 0.00 N ATOM 70 CA ILE N 4 9.656 -1.413 -2.512 1.00 0.00 C ATOM 71 C ILE N 4 10.639 -0.402 -1.933 1.00 0.00 C ATOM 72 O ILE N 4 11.849 -0.510 -2.131 1.00 0.00 O ATOM 73 CB ILE N 4 9.185 -0.965 -3.902 1.00 0.00 C ATOM 74 CG1 ILE N 4 8.943 0.550 -3.912 1.00 0.00 C ATOM 75 CG2 ILE N 4 7.883 -1.689 -4.253 1.00 0.00 C ATOM 76 CD1 ILE N 4 8.232 0.948 -5.207 1.00 0.00 C ATOM 0 H ILE N 4 7.637 -1.181 -1.971 1.00 0.00 H new ATOM 0 HA ILE N 4 10.163 -2.373 -2.608 1.00 0.00 H new ATOM 0 HB ILE N 4 9.953 -1.209 -4.636 1.00 0.00 H new ATOM 0 HG12 ILE N 4 8.340 0.838 -3.051 1.00 0.00 H new ATOM 0 HG13 ILE N 4 9.892 1.080 -3.828 1.00 0.00 H new ATOM 0 HG21 ILE N 4 7.546 -1.373 -5.240 1.00 0.00 H new ATOM 0 HG22 ILE N 4 8.055 -2.765 -4.256 1.00 0.00 H new ATOM 0 HG23 ILE N 4 7.120 -1.445 -3.514 1.00 0.00 H new ATOM 0 HD11 ILE N 4 8.061 2.024 -5.212 1.00 0.00 H new ATOM 0 HD12 ILE N 4 8.852 0.675 -6.061 1.00 0.00 H new ATOM 0 HD13 ILE N 4 7.276 0.428 -5.272 1.00 0.00 H new ATOM 88 N VAL N 5 10.105 0.577 -1.212 1.00 0.00 N ATOM 89 CA VAL N 5 10.935 1.605 -0.598 1.00 0.00 C ATOM 90 C VAL N 5 11.723 1.019 0.571 1.00 0.00 C ATOM 91 O VAL N 5 12.799 1.506 0.914 1.00 0.00 O ATOM 92 CB VAL N 5 10.052 2.760 -0.112 1.00 0.00 C ATOM 93 CG1 VAL N 5 10.886 3.725 0.735 1.00 0.00 C ATOM 94 CG2 VAL N 5 9.475 3.509 -1.322 1.00 0.00 C ATOM 0 H VAL N 5 9.105 0.680 -1.039 1.00 0.00 H new ATOM 0 HA VAL N 5 11.640 1.981 -1.339 1.00 0.00 H new ATOM 0 HB VAL N 5 9.237 2.361 0.492 1.00 0.00 H new ATOM 0 HG11 VAL N 5 10.256 4.545 1.079 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.293 3.195 1.596 1.00 0.00 H new ATOM 0 HG13 VAL N 5 11.703 4.123 0.134 1.00 0.00 H new ATOM 0 HG21 VAL N 5 8.847 4.330 -0.976 1.00 0.00 H new ATOM 0 HG22 VAL N 5 10.290 3.906 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.877 2.824 -1.923 1.00 0.00 H new ATOM 104 N GLN N 6 11.177 -0.028 1.181 1.00 0.00 N ATOM 105 CA GLN N 6 11.836 -0.672 2.313 1.00 0.00 C ATOM 106 C GLN N 6 13.113 -1.377 1.866 1.00 0.00 C ATOM 107 O GLN N 6 14.152 -1.275 2.518 1.00 0.00 O ATOM 108 CB GLN N 6 10.890 -1.694 2.954 1.00 0.00 C ATOM 109 CG GLN N 6 11.232 -1.859 4.436 1.00 0.00 C ATOM 110 CD GLN N 6 10.759 -0.638 5.217 1.00 0.00 C ATOM 111 OE1 GLN N 6 9.592 -0.559 5.601 1.00 0.00 O ATOM 112 NE2 GLN N 6 11.600 0.326 5.475 1.00 0.00 N ATOM 0 H GLN N 6 10.286 -0.447 0.913 1.00 0.00 H new ATOM 0 HA GLN N 6 12.095 0.097 3.041 1.00 0.00 H new ATOM 0 HB2 GLN N 6 9.857 -1.365 2.844 1.00 0.00 H new ATOM 0 HB3 GLN N 6 10.975 -2.653 2.443 1.00 0.00 H new ATOM 0 HG2 GLN N 6 10.759 -2.759 4.829 1.00 0.00 H new ATOM 0 HG3 GLN N 6 12.308 -1.985 4.558 1.00 0.00 H new ATOM 0 HE21 GLN N 6 12.566 0.259 5.156 1.00 0.00 H new ATOM 0 HE22 GLN N 6 11.291 1.147 5.996 1.00 0.00 H new ATOM 121 N ARG N 7 13.023 -2.102 0.757 1.00 0.00 N ATOM 122 CA ARG N 7 14.175 -2.834 0.239 1.00 0.00 C ATOM 123 C ARG N 7 15.246 -1.883 -0.281 1.00 0.00 C ATOM 124 O ARG N 7 16.439 -2.108 -0.076 1.00 0.00 O ATOM 125 CB ARG N 7 13.735 -3.775 -0.884 1.00 0.00 C ATOM 126 CG ARG N 7 12.482 -4.545 -0.445 1.00 0.00 C ATOM 127 CD ARG N 7 12.247 -5.755 -1.366 1.00 0.00 C ATOM 128 NE ARG N 7 12.256 -7.010 -0.605 1.00 0.00 N ATOM 129 CZ ARG N 7 13.186 -7.287 0.309 1.00 0.00 C ATOM 130 NH1 ARG N 7 14.167 -6.457 0.527 1.00 0.00 N ATOM 131 NH2 ARG N 7 13.121 -8.404 0.981 1.00 0.00 N ATOM 0 H ARG N 7 12.172 -2.199 0.202 1.00 0.00 H new ATOM 0 HA ARG N 7 14.600 -3.414 1.058 1.00 0.00 H new ATOM 0 HB2 ARG N 7 13.526 -3.205 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG N 7 14.538 -4.472 -1.124 1.00 0.00 H new ATOM 0 HG2 ARG N 7 12.596 -4.881 0.586 1.00 0.00 H new ATOM 0 HG3 ARG N 7 11.614 -3.886 -0.471 1.00 0.00 H new ATOM 0 HD2 ARG N 7 11.292 -5.645 -1.879 1.00 0.00 H new ATOM 0 HD3 ARG N 7 13.020 -5.787 -2.134 1.00 0.00 H new ATOM 0 HE ARG N 7 11.523 -7.696 -0.782 1.00 0.00 H new ATOM 0 HH11 ARG N 7 14.227 -5.588 -0.004 1.00 0.00 H new ATOM 0 HH12 ARG N 7 14.874 -6.677 1.228 1.00 0.00 H new ATOM 0 HH21 ARG N 7 12.361 -9.061 0.806 1.00 0.00 H new ATOM 0 HH22 ARG N 7 13.831 -8.620 1.681 1.00 0.00 H new ATOM 145 N ILE N 8 14.820 -0.824 -0.958 1.00 0.00 N ATOM 146 CA ILE N 8 15.765 0.144 -1.504 1.00 0.00 C ATOM 147 C ILE N 8 16.572 0.789 -0.380 1.00 0.00 C ATOM 148 O ILE N 8 17.791 0.902 -0.469 1.00 0.00 O ATOM 149 CB ILE N 8 15.014 1.207 -2.336 1.00 0.00 C ATOM 150 CG1 ILE N 8 15.812 1.533 -3.609 1.00 0.00 C ATOM 151 CG2 ILE N 8 14.814 2.496 -1.528 1.00 0.00 C ATOM 152 CD1 ILE N 8 15.503 0.495 -4.692 1.00 0.00 C ATOM 0 H ILE N 8 13.839 -0.614 -1.141 1.00 0.00 H new ATOM 0 HA ILE N 8 16.463 -0.372 -2.164 1.00 0.00 H new ATOM 0 HB ILE N 8 14.038 0.801 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE N 8 15.556 2.531 -3.965 1.00 0.00 H new ATOM 0 HG13 ILE N 8 16.880 1.537 -3.390 1.00 0.00 H new ATOM 0 HG21 ILE N 8 14.283 3.228 -2.136 1.00 0.00 H new ATOM 0 HG22 ILE N 8 14.232 2.278 -0.633 1.00 0.00 H new ATOM 0 HG23 ILE N 8 15.785 2.899 -1.240 1.00 0.00 H new ATOM 0 HD11 ILE N 8 16.070 0.729 -5.593 1.00 0.00 H new ATOM 0 HD12 ILE N 8 15.781 -0.497 -4.335 1.00 0.00 H new ATOM 0 HD13 ILE N 8 14.437 0.513 -4.920 1.00 0.00 H new ATOM 164 N LYS N 9 15.893 1.200 0.680 1.00 0.00 N ATOM 165 CA LYS N 9 16.568 1.821 1.803 1.00 0.00 C ATOM 166 C LYS N 9 17.715 0.938 2.280 1.00 0.00 C ATOM 167 O LYS N 9 18.759 1.433 2.703 1.00 0.00 O ATOM 168 CB LYS N 9 15.566 2.038 2.938 1.00 0.00 C ATOM 169 CG LYS N 9 14.766 3.325 2.691 1.00 0.00 C ATOM 170 CD LYS N 9 15.556 4.533 3.201 1.00 0.00 C ATOM 171 CE LYS N 9 14.694 5.791 3.087 1.00 0.00 C ATOM 172 NZ LYS N 9 14.394 6.058 1.652 1.00 0.00 N ATOM 0 H LYS N 9 14.882 1.115 0.784 1.00 0.00 H new ATOM 0 HA LYS N 9 16.977 2.782 1.491 1.00 0.00 H new ATOM 0 HB2 LYS N 9 14.889 1.186 3.005 1.00 0.00 H new ATOM 0 HB3 LYS N 9 16.091 2.103 3.891 1.00 0.00 H new ATOM 0 HG2 LYS N 9 14.560 3.437 1.627 1.00 0.00 H new ATOM 0 HG3 LYS N 9 13.803 3.268 3.198 1.00 0.00 H new ATOM 0 HD2 LYS N 9 15.853 4.375 4.238 1.00 0.00 H new ATOM 0 HD3 LYS N 9 16.472 4.653 2.622 1.00 0.00 H new ATOM 0 HE2 LYS N 9 13.767 5.662 3.646 1.00 0.00 H new ATOM 0 HE3 LYS N 9 15.214 6.643 3.526 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 14.035 7.028 1.547 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 15.262 5.947 1.089 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 13.676 5.385 1.316 1.00 0.00 H new ATOM 186 N ASP N 10 17.515 -0.371 2.196 1.00 0.00 N ATOM 187 CA ASP N 10 18.542 -1.318 2.609 1.00 0.00 C ATOM 188 C ASP N 10 19.698 -1.302 1.617 1.00 0.00 C ATOM 189 O ASP N 10 20.833 -1.630 1.962 1.00 0.00 O ATOM 190 CB ASP N 10 17.956 -2.729 2.703 1.00 0.00 C ATOM 191 CG ASP N 10 18.930 -3.651 3.430 1.00 0.00 C ATOM 192 OD1 ASP N 10 20.088 -3.678 3.047 1.00 0.00 O ATOM 193 OD2 ASP N 10 18.503 -4.317 4.359 1.00 0.00 O ATOM 0 H ASP N 10 16.657 -0.799 1.848 1.00 0.00 H new ATOM 0 HA ASP N 10 18.912 -1.024 3.591 1.00 0.00 H new ATOM 0 HB2 ASP N 10 17.004 -2.702 3.233 1.00 0.00 H new ATOM 0 HB3 ASP N 10 17.754 -3.115 1.704 1.00 0.00 H new ATOM 198 N PHE N 11 19.402 -0.923 0.381 1.00 0.00 N ATOM 199 CA PHE N 11 20.428 -0.865 -0.647 1.00 0.00 C ATOM 200 C PHE N 11 21.346 0.336 -0.402 1.00 0.00 C ATOM 201 O PHE N 11 22.566 0.187 -0.345 1.00 0.00 O ATOM 202 CB PHE N 11 19.765 -0.791 -2.031 1.00 0.00 C ATOM 203 CG PHE N 11 20.693 -0.159 -3.042 1.00 0.00 C ATOM 204 CD1 PHE N 11 22.063 -0.448 -3.023 1.00 0.00 C ATOM 205 CD2 PHE N 11 20.175 0.714 -4.006 1.00 0.00 C ATOM 206 CE1 PHE N 11 22.913 0.139 -3.967 1.00 0.00 C ATOM 207 CE2 PHE N 11 21.024 1.300 -4.949 1.00 0.00 C ATOM 208 CZ PHE N 11 22.394 1.013 -4.931 1.00 0.00 C ATOM 0 H PHE N 11 18.469 -0.654 0.069 1.00 0.00 H new ATOM 0 HA PHE N 11 21.040 -1.766 -0.609 1.00 0.00 H new ATOM 0 HB2 PHE N 11 19.490 -1.793 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE N 11 18.843 -0.213 -1.966 1.00 0.00 H new ATOM 0 HD1 PHE N 11 22.463 -1.123 -2.281 1.00 0.00 H new ATOM 0 HD2 PHE N 11 19.118 0.935 -4.021 1.00 0.00 H new ATOM 0 HE1 PHE N 11 23.970 -0.082 -3.952 1.00 0.00 H new ATOM 0 HE2 PHE N 11 20.623 1.974 -5.691 1.00 0.00 H new ATOM 0 HZ PHE N 11 23.050 1.465 -5.660 1.00 0.00 H new ATOM 218 N LEU N 12 20.759 1.524 -0.247 1.00 0.00 N ATOM 219 CA LEU N 12 21.545 2.720 -0.002 1.00 0.00 C ATOM 220 C LEU N 12 22.088 2.739 1.423 1.00 0.00 C ATOM 221 O LEU N 12 23.194 3.222 1.666 1.00 0.00 O ATOM 222 CB LEU N 12 20.679 3.960 -0.213 1.00 0.00 C ATOM 223 CG LEU N 12 20.054 3.967 -1.614 1.00 0.00 C ATOM 224 CD1 LEU N 12 21.110 3.635 -2.672 1.00 0.00 C ATOM 225 CD2 LEU N 12 18.908 2.957 -1.693 1.00 0.00 C ATOM 0 H LEU N 12 19.751 1.677 -0.287 1.00 0.00 H new ATOM 0 HA LEU N 12 22.382 2.719 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU N 12 19.891 3.989 0.540 1.00 0.00 H new ATOM 0 HB3 LEU N 12 21.284 4.857 -0.077 1.00 0.00 H new ATOM 0 HG LEU N 12 19.660 4.965 -1.807 1.00 0.00 H new ATOM 0 HD11 LEU N 12 20.650 3.644 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU N 12 21.907 4.377 -2.636 1.00 0.00 H new ATOM 0 HD13 LEU N 12 21.525 2.647 -2.474 1.00 0.00 H new ATOM 0 HD21 LEU N 12 18.476 2.975 -2.693 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.288 1.958 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU N 12 18.142 3.218 -0.962 1.00 0.00 H new ATOM 237 N ARG N 13 21.305 2.220 2.363 1.00 0.00 N ATOM 238 CA ARG N 13 21.719 2.192 3.763 1.00 0.00 C ATOM 239 C ARG N 13 21.802 0.755 4.243 1.00 0.00 C ATOM 240 O ARG N 13 22.476 0.458 5.229 1.00 0.00 O ATOM 241 CB ARG N 13 20.712 2.969 4.619 1.00 0.00 C ATOM 242 CG ARG N 13 21.411 3.528 5.863 1.00 0.00 C ATOM 243 CD ARG N 13 20.410 4.328 6.708 1.00 0.00 C ATOM 244 NE ARG N 13 21.014 5.571 7.190 1.00 0.00 N ATOM 245 CZ ARG N 13 22.257 5.616 7.667 1.00 0.00 C ATOM 246 NH1 ARG N 13 22.957 4.522 7.793 1.00 0.00 N ATOM 247 NH2 ARG N 13 22.771 6.758 8.034 1.00 0.00 N ATOM 0 H ARG N 13 20.386 1.815 2.184 1.00 0.00 H new ATOM 0 HA ARG N 13 22.700 2.658 3.856 1.00 0.00 H new ATOM 0 HB2 ARG N 13 20.278 3.783 4.038 1.00 0.00 H new ATOM 0 HB3 ARG N 13 19.891 2.315 4.915 1.00 0.00 H new ATOM 0 HG2 ARG N 13 21.829 2.713 6.453 1.00 0.00 H new ATOM 0 HG3 ARG N 13 22.243 4.167 5.567 1.00 0.00 H new ATOM 0 HD2 ARG N 13 19.525 4.555 6.114 1.00 0.00 H new ATOM 0 HD3 ARG N 13 20.080 3.727 7.555 1.00 0.00 H new ATOM 0 HE ARG N 13 20.466 6.430 7.160 1.00 0.00 H new ATOM 0 HH11 ARG N 13 22.553 3.624 7.525 1.00 0.00 H new ATOM 0 HH12 ARG N 13 23.908 4.564 8.159 1.00 0.00 H new ATOM 0 HH21 ARG N 13 22.221 7.614 7.955 1.00 0.00 H new ATOM 0 HH22 ARG N 13 23.723 6.795 8.400 1.00 0.00 H new