USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 hydrogens (2 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 1 ILE N :NH3+ 132:sc= -1.19 (180deg=-1.77!) USER MOD Single : A 4 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.095 0.728 2.091 1.00 0.00 N ATOM 2 CA ILE A 1 -10.254 -0.746 2.262 1.00 0.00 C ATOM 3 C ILE A 1 -9.186 -1.286 3.217 1.00 0.00 C ATOM 4 O ILE A 1 -8.598 -0.551 3.986 1.00 0.00 O ATOM 5 CB ILE A 1 -10.066 -1.330 0.862 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.776 -0.779 0.250 1.00 0.00 C ATOM 7 CG2 ILE A 1 -11.255 -0.940 -0.018 1.00 0.00 C ATOM 8 CD1 ILE A 1 -8.253 -1.756 -0.803 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.124 0.965 1.079 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.867 1.220 2.585 1.00 0.00 H new ATOM 0 H3 ILE A 1 -9.183 1.027 2.490 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.222 -1.010 2.687 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.004 -2.416 0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.963 0.195 -0.203 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.027 -0.630 1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.121 -1.356 -1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -12.174 -1.331 0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -11.318 0.146 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.334 -1.364 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.050 -2.720 -0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -9.001 -1.882 -1.586 1.00 0.00 H new ATOM 22 N LEU A 2 -8.928 -2.565 3.172 1.00 0.00 N ATOM 23 CA LEU A 2 -7.899 -3.150 4.077 1.00 0.00 C ATOM 24 C LEU A 2 -6.653 -2.262 4.109 1.00 0.00 C ATOM 25 O LEU A 2 -5.935 -2.217 5.088 1.00 0.00 O ATOM 26 CB LEU A 2 -7.571 -4.515 3.473 1.00 0.00 C ATOM 27 CG LEU A 2 -7.889 -5.612 4.489 1.00 0.00 C ATOM 28 CD1 LEU A 2 -9.214 -6.281 4.121 1.00 0.00 C ATOM 29 CD2 LEU A 2 -6.771 -6.658 4.476 1.00 0.00 C ATOM 0 H LEU A 2 -9.385 -3.229 2.548 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.253 -3.233 5.105 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.149 -4.670 2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.518 -4.557 3.194 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.967 -5.173 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.440 -7.063 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.011 -5.538 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.136 -6.720 3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.997 -7.441 5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.694 -7.096 3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.825 -6.183 4.738 1.00 0.00 H new ATOM 41 N GLY A 3 -6.393 -1.552 3.046 1.00 0.00 N ATOM 42 CA GLY A 3 -5.195 -0.665 3.018 1.00 0.00 C ATOM 43 C GLY A 3 -4.852 -0.303 1.574 1.00 0.00 C ATOM 44 O GLY A 3 -3.970 -0.882 0.972 1.00 0.00 O ATOM 0 H GLY A 3 -6.957 -1.547 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.388 0.240 3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.349 -1.167 3.488 1.00 0.00 H new ATOM 48 N LYS A 4 -5.535 0.658 1.018 1.00 0.00 N ATOM 49 CA LYS A 4 -5.235 1.064 -0.384 1.00 0.00 C ATOM 50 C LYS A 4 -3.895 1.791 -0.424 1.00 0.00 C ATOM 51 O LYS A 4 -3.019 1.468 -1.201 1.00 0.00 O ATOM 52 CB LYS A 4 -6.371 2.007 -0.779 1.00 0.00 C ATOM 53 CG LYS A 4 -6.385 2.181 -2.300 1.00 0.00 C ATOM 54 CD LYS A 4 -7.539 1.374 -2.897 1.00 0.00 C ATOM 55 CE LYS A 4 -7.441 1.395 -4.424 1.00 0.00 C ATOM 56 NZ LYS A 4 -8.853 1.390 -4.898 1.00 0.00 N ATOM 0 H LYS A 4 -6.286 1.179 1.472 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.167 0.214 -1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.326 1.605 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.241 2.974 -0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.495 3.235 -2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.437 1.848 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.504 0.347 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.493 1.793 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.910 2.280 -4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.896 0.528 -4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.870 1.404 -5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.331 0.533 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.345 2.230 -4.533 1.00 0.00 H new ATOM 70 N ILE A 5 -3.730 2.765 0.422 1.00 0.00 N ATOM 71 CA ILE A 5 -2.445 3.514 0.456 1.00 0.00 C ATOM 72 C ILE A 5 -1.310 2.571 0.857 1.00 0.00 C ATOM 73 O ILE A 5 -0.166 2.769 0.498 1.00 0.00 O ATOM 74 CB ILE A 5 -2.647 4.594 1.520 1.00 0.00 C ATOM 75 CG1 ILE A 5 -3.674 5.612 1.023 1.00 0.00 C ATOM 76 CG2 ILE A 5 -1.317 5.301 1.789 1.00 0.00 C ATOM 77 CD1 ILE A 5 -3.160 6.276 -0.256 1.00 0.00 C ATOM 0 H ILE A 5 -4.431 3.077 1.094 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.183 3.942 -0.511 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.006 4.134 2.441 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.627 5.119 0.831 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.854 6.366 1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.461 6.071 2.547 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.584 4.576 2.143 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.957 5.761 0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.893 7.001 -0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.218 6.783 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.003 5.517 -1.022 1.00 0.00 H new ATOM 89 N TRP A 6 -1.622 1.539 1.594 1.00 0.00 N ATOM 90 CA TRP A 6 -0.565 0.577 2.016 1.00 0.00 C ATOM 91 C TRP A 6 -0.075 -0.225 0.809 1.00 0.00 C ATOM 92 O TRP A 6 1.077 -0.600 0.726 1.00 0.00 O ATOM 93 CB TRP A 6 -1.248 -0.340 3.032 1.00 0.00 C ATOM 94 CG TRP A 6 -0.408 -1.557 3.254 1.00 0.00 C ATOM 95 CD1 TRP A 6 -0.821 -2.830 3.059 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.973 -1.637 3.708 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.221 -3.688 3.363 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.348 -3.000 3.769 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.928 -0.670 4.070 1.00 0.00 C ATOM 100 CZ2 TRP A 6 2.625 -3.390 4.174 1.00 0.00 C ATOM 101 CZ3 TRP A 6 3.214 -1.059 4.478 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.561 -2.416 4.530 1.00 0.00 C ATOM 0 H TRP A 6 -2.563 1.321 1.922 1.00 0.00 H new ATOM 0 HA TRP A 6 0.306 1.076 2.441 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.395 0.189 3.973 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.235 -0.628 2.671 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.803 -3.128 2.721 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.164 -4.704 3.296 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.671 0.378 4.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.888 -4.437 4.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.940 -0.308 4.753 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.552 -2.709 4.845 1.00 0.00 H new ATOM 113 N GLU A 7 -0.943 -0.487 -0.128 1.00 0.00 N ATOM 114 CA GLU A 7 -0.531 -1.263 -1.334 1.00 0.00 C ATOM 115 C GLU A 7 0.604 -0.540 -2.063 1.00 0.00 C ATOM 116 O GLU A 7 1.444 -1.154 -2.691 1.00 0.00 O ATOM 117 CB GLU A 7 -1.781 -1.322 -2.212 1.00 0.00 C ATOM 118 CG GLU A 7 -1.900 -2.713 -2.839 1.00 0.00 C ATOM 119 CD GLU A 7 -3.339 -2.942 -3.304 1.00 0.00 C ATOM 120 OE1 GLU A 7 -3.708 -2.379 -4.321 1.00 0.00 O ATOM 121 OE2 GLU A 7 -4.048 -3.675 -2.634 1.00 0.00 O ATOM 0 H GLU A 7 -1.921 -0.198 -0.112 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.164 -2.258 -1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.667 -1.103 -1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.726 -0.563 -2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.215 -2.803 -3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.615 -3.476 -2.114 1.00 0.00 H new ATOM 128 N GLY A 8 0.632 0.761 -1.985 1.00 0.00 N ATOM 129 CA GLY A 8 1.708 1.527 -2.674 1.00 0.00 C ATOM 130 C GLY A 8 2.990 1.475 -1.842 1.00 0.00 C ATOM 131 O GLY A 8 4.084 1.545 -2.366 1.00 0.00 O ATOM 0 H GLY A 8 -0.044 1.328 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.888 1.109 -3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.397 2.562 -2.817 1.00 0.00 H new ATOM 135 N ILE A 9 2.865 1.353 -0.549 1.00 0.00 N ATOM 136 CA ILE A 9 4.080 1.297 0.314 1.00 0.00 C ATOM 137 C ILE A 9 4.715 -0.095 0.246 1.00 0.00 C ATOM 138 O ILE A 9 5.897 -0.237 0.010 1.00 0.00 O ATOM 139 CB ILE A 9 3.577 1.590 1.727 1.00 0.00 C ATOM 140 CG1 ILE A 9 2.747 2.876 1.716 1.00 0.00 C ATOM 141 CG2 ILE A 9 4.770 1.763 2.667 1.00 0.00 C ATOM 142 CD1 ILE A 9 2.447 3.301 3.154 1.00 0.00 C ATOM 0 H ILE A 9 1.976 1.290 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 9 4.843 2.008 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 9 2.959 0.761 2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.289 3.667 1.197 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.817 2.716 1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.412 1.972 3.675 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.363 0.848 2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.388 2.592 2.322 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.856 4.217 3.147 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.888 2.512 3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.383 3.477 3.684 1.00 0.00 H new ATOM 154 N LYS A 10 3.938 -1.123 0.453 1.00 0.00 N ATOM 155 CA LYS A 10 4.500 -2.504 0.400 1.00 0.00 C ATOM 156 C LYS A 10 5.169 -2.750 -0.955 1.00 0.00 C ATOM 157 O LYS A 10 6.043 -3.582 -1.084 1.00 0.00 O ATOM 158 CB LYS A 10 3.297 -3.429 0.582 1.00 0.00 C ATOM 159 CG LYS A 10 2.266 -3.151 -0.515 1.00 0.00 C ATOM 160 CD LYS A 10 1.581 -4.458 -0.915 1.00 0.00 C ATOM 161 CE LYS A 10 2.605 -5.394 -1.563 1.00 0.00 C ATOM 162 NZ LYS A 10 2.167 -5.518 -2.981 1.00 0.00 N ATOM 0 H LYS A 10 2.940 -1.067 0.656 1.00 0.00 H new ATOM 0 HA LYS A 10 5.260 -2.671 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.616 -4.470 0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.850 -3.272 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.526 -2.434 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.753 -2.703 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.141 -4.934 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.766 -4.256 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.613 -4.985 -1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.621 -6.365 -1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.820 -6.145 -3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.207 -5.916 -3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.168 -4.579 -3.428 1.00 0.00 H new ATOM 176 N SER A 11 4.764 -2.031 -1.966 1.00 0.00 N ATOM 177 CA SER A 11 5.378 -2.224 -3.311 1.00 0.00 C ATOM 178 C SER A 11 6.676 -1.422 -3.420 1.00 0.00 C ATOM 179 O SER A 11 7.506 -1.679 -4.269 1.00 0.00 O ATOM 180 CB SER A 11 4.339 -1.698 -4.299 1.00 0.00 C ATOM 181 OG SER A 11 4.777 -1.959 -5.626 1.00 0.00 O ATOM 0 H SER A 11 4.035 -1.319 -1.919 1.00 0.00 H new ATOM 0 HA SER A 11 5.632 -3.266 -3.503 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.376 -2.177 -4.121 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.194 -0.627 -4.156 1.00 0.00 H new ATOM 0 HG SER A 11 4.111 -1.624 -6.262 1.00 0.00 H new ATOM 187 N LEU A 12 6.858 -0.451 -2.567 1.00 0.00 N ATOM 188 CA LEU A 12 8.104 0.367 -2.624 1.00 0.00 C ATOM 189 C LEU A 12 9.101 -0.115 -1.570 1.00 0.00 C ATOM 190 O LEU A 12 10.287 -0.201 -1.815 1.00 0.00 O ATOM 191 CB LEU A 12 7.653 1.796 -2.322 1.00 0.00 C ATOM 192 CG LEU A 12 8.345 2.764 -3.284 1.00 0.00 C ATOM 193 CD1 LEU A 12 7.419 3.059 -4.466 1.00 0.00 C ATOM 194 CD2 LEU A 12 8.664 4.068 -2.550 1.00 0.00 C ATOM 0 H LEU A 12 6.199 -0.189 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 12 8.603 0.293 -3.590 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.571 1.876 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.896 2.055 -1.291 1.00 0.00 H new ATOM 0 HG LEU A 12 9.269 2.315 -3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.912 3.749 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.189 2.131 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.495 3.508 -4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.157 4.759 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.740 4.516 -2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.323 3.859 -1.707 1.00 0.00 H new ATOM 206 N PHE A 13 8.627 -0.429 -0.398 1.00 0.00 N ATOM 207 CA PHE A 13 9.545 -0.905 0.676 1.00 0.00 C ATOM 208 C PHE A 13 8.925 -2.099 1.409 1.00 0.00 C ATOM 209 O PHE A 13 7.765 -2.075 1.768 1.00 0.00 O ATOM 210 CB PHE A 13 9.698 0.286 1.622 1.00 0.00 C ATOM 211 CG PHE A 13 11.163 0.600 1.796 1.00 0.00 C ATOM 212 CD1 PHE A 13 12.025 0.530 0.697 1.00 0.00 C ATOM 213 CD2 PHE A 13 11.661 0.960 3.054 1.00 0.00 C ATOM 214 CE1 PHE A 13 13.383 0.819 0.852 1.00 0.00 C ATOM 215 CE2 PHE A 13 13.021 1.251 3.210 1.00 0.00 C ATOM 216 CZ PHE A 13 13.883 1.179 2.109 1.00 0.00 C ATOM 0 H PHE A 13 7.643 -0.377 -0.136 1.00 0.00 H new ATOM 0 HA PHE A 13 10.505 -1.238 0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.174 1.153 1.221 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.246 0.059 2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 13 11.640 0.252 -0.273 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.996 1.013 3.903 1.00 0.00 H new ATOM 0 HE1 PHE A 13 14.047 0.765 0.002 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.406 1.531 4.180 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.933 1.401 2.229 1.00 0.00 H new HETATM 226 N NH2 A 14 9.659 -3.151 1.647 1.00 0.00 N TER 229 NH2 A 14