USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 0.147 (180deg=0.051) USER MOD Single : A 14 GLN : amide:sc= -0.0585 K(o=-0.058,f=-1.3!) USER MOD Single : A 15 GLN : amide:sc= -2.65! C(o=-2.6!,f=-3.2!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.206 0.755 0.911 1.00 0.00 N ATOM 94 CA GLU A 7 -13.549 -0.078 1.945 1.00 0.00 C ATOM 95 C GLU A 7 -12.320 -0.776 1.367 1.00 0.00 C ATOM 96 O GLU A 7 -11.326 -0.937 2.046 1.00 0.00 O ATOM 97 CB GLU A 7 -14.568 -1.106 2.476 1.00 0.00 C ATOM 98 CG GLU A 7 -14.341 -1.342 3.967 1.00 0.00 C ATOM 99 CD GLU A 7 -15.180 -2.532 4.435 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.308 -3.477 3.674 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.681 -2.477 5.545 1.00 0.00 O ATOM 0 HA GLU A 7 -13.212 0.553 2.768 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.583 -0.746 2.307 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.468 -2.045 1.931 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.285 -1.532 4.158 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.612 -0.450 4.531 1.00 0.00 H new ATOM 108 N GLN A 8 -12.351 -1.179 0.126 1.00 0.00 N ATOM 109 CA GLN A 8 -11.144 -1.841 -0.443 1.00 0.00 C ATOM 110 C GLN A 8 -9.948 -0.930 -0.171 1.00 0.00 C ATOM 111 O GLN A 8 -8.887 -1.368 0.202 1.00 0.00 O ATOM 112 CB GLN A 8 -11.319 -2.047 -1.952 1.00 0.00 C ATOM 113 CG GLN A 8 -12.751 -2.500 -2.245 1.00 0.00 C ATOM 114 CD GLN A 8 -12.818 -3.124 -3.640 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.984 -2.429 -4.623 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.692 -4.416 -3.767 1.00 0.00 N ATOM 0 H GLN A 8 -13.144 -1.081 -0.508 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.991 -2.818 0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.104 -1.120 -2.483 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.610 -2.792 -2.312 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.074 -3.223 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.431 -1.651 -2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.553 -4.998 -2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.733 -4.844 -4.692 1.00 0.00 H new ATOM 125 N VAL A 9 -10.145 0.345 -0.331 1.00 0.00 N ATOM 126 CA VAL A 9 -9.066 1.325 -0.055 1.00 0.00 C ATOM 127 C VAL A 9 -8.478 1.045 1.320 1.00 0.00 C ATOM 128 O VAL A 9 -7.372 0.572 1.464 1.00 0.00 O ATOM 129 CB VAL A 9 -9.672 2.727 -0.030 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.603 3.750 0.361 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.252 3.050 -1.403 1.00 0.00 C ATOM 0 H VAL A 9 -11.024 0.756 -0.647 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.295 1.249 -0.822 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.472 2.769 0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.042 4.747 0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.214 3.509 1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.791 3.723 -0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.685 4.050 -1.389 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.461 3.008 -2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.025 2.323 -1.652 1.00 0.00 H new ATOM 141 N ASP A 10 -9.231 1.334 2.337 1.00 0.00 N ATOM 142 CA ASP A 10 -8.749 1.098 3.722 1.00 0.00 C ATOM 143 C ASP A 10 -8.097 -0.275 3.801 1.00 0.00 C ATOM 144 O ASP A 10 -7.095 -0.453 4.451 1.00 0.00 O ATOM 145 CB ASP A 10 -9.943 1.182 4.668 1.00 0.00 C ATOM 146 CG ASP A 10 -9.522 0.749 6.074 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.526 1.261 6.558 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.205 -0.086 6.645 1.00 0.00 O ATOM 0 H ASP A 10 -10.169 1.728 2.269 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.010 1.847 4.006 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.329 2.201 4.692 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.750 0.544 4.307 1.00 0.00 H new ATOM 153 N LYS A 11 -8.640 -1.235 3.111 1.00 0.00 N ATOM 154 CA LYS A 11 -8.027 -2.591 3.119 1.00 0.00 C ATOM 155 C LYS A 11 -6.752 -2.543 2.283 1.00 0.00 C ATOM 156 O LYS A 11 -5.730 -3.085 2.648 1.00 0.00 O ATOM 157 CB LYS A 11 -8.989 -3.604 2.504 1.00 0.00 C ATOM 158 CG LYS A 11 -10.257 -3.706 3.350 1.00 0.00 C ATOM 159 CD LYS A 11 -11.227 -4.695 2.700 1.00 0.00 C ATOM 160 CE LYS A 11 -12.618 -4.522 3.310 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.486 -5.667 2.910 1.00 0.00 N ATOM 0 H LYS A 11 -9.481 -1.141 2.542 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.806 -2.890 4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.244 -3.304 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.508 -4.580 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.008 -4.035 4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.726 -2.726 3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.267 -4.527 1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.877 -5.716 2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.546 -4.470 4.396 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.059 -3.584 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.485 -5.390 2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.279 -5.933 1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.300 -6.478 3.534 1.00 0.00 H new ATOM 175 N LEU A 12 -6.809 -1.880 1.165 1.00 0.00 N ATOM 176 CA LEU A 12 -5.616 -1.766 0.301 1.00 0.00 C ATOM 177 C LEU A 12 -4.503 -1.160 1.137 1.00 0.00 C ATOM 178 O LEU A 12 -3.419 -1.690 1.247 1.00 0.00 O ATOM 179 CB LEU A 12 -5.941 -0.857 -0.866 1.00 0.00 C ATOM 180 CG LEU A 12 -6.922 -1.490 -1.904 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.293 -1.397 -3.281 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.245 -2.974 -1.656 1.00 0.00 C ATOM 0 H LEU A 12 -7.642 -1.409 0.813 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.311 -2.739 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.377 0.067 -0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.015 -0.587 -1.373 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.854 -0.933 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.966 -1.835 -4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.114 -0.351 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.347 -1.938 -3.286 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.932 -3.330 -2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.325 -3.558 -1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.707 -3.087 -0.675 1.00 0.00 H new ATOM 194 N ILE A 13 -4.782 -0.056 1.750 1.00 0.00 N ATOM 195 CA ILE A 13 -3.788 0.597 2.617 1.00 0.00 C ATOM 196 C ILE A 13 -3.110 -0.457 3.513 1.00 0.00 C ATOM 197 O ILE A 13 -1.908 -0.450 3.698 1.00 0.00 O ATOM 198 CB ILE A 13 -4.559 1.610 3.476 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.607 2.967 2.770 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.899 1.769 4.850 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.397 2.876 1.465 1.00 0.00 C ATOM 0 H ILE A 13 -5.677 0.429 1.684 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.010 1.091 2.035 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.574 1.238 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.065 3.707 3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.593 3.310 2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.461 2.491 5.442 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.890 0.807 5.363 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.876 2.122 4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.416 3.853 0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.922 2.153 0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.417 2.557 1.679 1.00 0.00 H new ATOM 213 N GLN A 14 -3.880 -1.337 4.095 1.00 0.00 N ATOM 214 CA GLN A 14 -3.293 -2.354 5.000 1.00 0.00 C ATOM 215 C GLN A 14 -2.280 -3.213 4.258 1.00 0.00 C ATOM 216 O GLN A 14 -1.183 -3.427 4.734 1.00 0.00 O ATOM 217 CB GLN A 14 -4.393 -3.245 5.570 1.00 0.00 C ATOM 218 CG GLN A 14 -5.324 -2.423 6.459 1.00 0.00 C ATOM 219 CD GLN A 14 -6.192 -3.360 7.300 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.741 -4.399 7.739 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.431 -3.032 7.543 1.00 0.00 N ATOM 0 H GLN A 14 -4.892 -1.392 3.979 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.787 -1.835 5.814 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.960 -3.700 4.758 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.951 -4.058 6.146 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.740 -1.771 7.109 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.955 -1.780 5.845 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.809 -2.159 7.174 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.021 -3.648 8.102 1.00 0.00 H new ATOM 230 N GLN A 15 -2.614 -3.716 3.100 1.00 0.00 N ATOM 231 CA GLN A 15 -1.615 -4.559 2.380 1.00 0.00 C ATOM 232 C GLN A 15 -0.621 -3.642 1.672 1.00 0.00 C ATOM 233 O GLN A 15 0.399 -4.076 1.187 1.00 0.00 O ATOM 234 CB GLN A 15 -2.298 -5.506 1.375 1.00 0.00 C ATOM 235 CG GLN A 15 -3.022 -4.717 0.285 1.00 0.00 C ATOM 236 CD GLN A 15 -2.018 -4.211 -0.755 1.00 0.00 C ATOM 237 OE1 GLN A 15 -1.180 -4.956 -1.221 1.00 0.00 O ATOM 238 NE2 GLN A 15 -2.071 -2.965 -1.142 1.00 0.00 N ATOM 0 H GLN A 15 -3.510 -3.585 2.631 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.090 -5.186 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.553 -6.160 0.922 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.008 -6.146 1.898 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.769 -5.348 -0.196 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.554 -3.875 0.728 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.775 -2.339 -0.751 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.409 -2.618 -1.836 1.00 0.00 H new ATOM 247 N ALA A 16 -0.910 -2.366 1.633 1.00 0.00 N ATOM 248 CA ALA A 16 0.016 -1.399 0.975 1.00 0.00 C ATOM 249 C ALA A 16 1.076 -0.940 1.984 1.00 0.00 C ATOM 250 O ALA A 16 2.216 -0.707 1.636 1.00 0.00 O ATOM 251 CB ALA A 16 -0.785 -0.182 0.497 1.00 0.00 C ATOM 0 H ALA A 16 -1.753 -1.952 2.031 1.00 0.00 H new ATOM 0 HA ALA A 16 0.503 -1.879 0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.114 0.529 0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.545 -0.504 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.266 0.295 1.351 1.00 0.00 H new ATOM 257 N THR A 17 0.709 -0.807 3.234 1.00 0.00 N ATOM 258 CA THR A 17 1.686 -0.367 4.255 1.00 0.00 C ATOM 259 C THR A 17 2.947 -1.226 4.123 1.00 0.00 C ATOM 260 O THR A 17 4.055 -0.737 4.190 1.00 0.00 O ATOM 261 CB THR A 17 1.036 -0.531 5.639 1.00 0.00 C ATOM 262 OG1 THR A 17 0.285 0.636 5.942 1.00 0.00 O ATOM 263 CG2 THR A 17 2.098 -0.740 6.713 1.00 0.00 C ATOM 0 H THR A 17 -0.232 -0.987 3.585 1.00 0.00 H new ATOM 0 HA THR A 17 1.967 0.678 4.121 1.00 0.00 H new ATOM 0 HB THR A 17 0.384 -1.404 5.619 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.133 0.536 6.823 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.616 -0.854 7.684 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.673 -1.638 6.486 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.765 0.122 6.738 1.00 0.00 H new