USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0239 K(o=-0.024,f=-0.82) USER MOD Single : A 15 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.1) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -13.530 1.182 0.581 1.00 0.00 N ATOM 94 CA GLU A 7 -13.148 0.278 1.694 1.00 0.00 C ATOM 95 C GLU A 7 -11.865 -0.468 1.331 1.00 0.00 C ATOM 96 O GLU A 7 -11.014 -0.685 2.170 1.00 0.00 O ATOM 97 CB GLU A 7 -14.308 -0.704 1.960 1.00 0.00 C ATOM 98 CG GLU A 7 -14.492 -0.911 3.464 1.00 0.00 C ATOM 99 CD GLU A 7 -15.492 -2.041 3.712 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.769 -2.775 2.777 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.963 -2.154 4.831 1.00 0.00 O ATOM 0 HA GLU A 7 -12.959 0.852 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.229 -0.317 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.103 -1.659 1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.535 -1.152 3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.847 0.010 3.926 1.00 0.00 H new ATOM 108 N GLN A 8 -11.699 -0.848 0.094 1.00 0.00 N ATOM 109 CA GLN A 8 -10.447 -1.556 -0.284 1.00 0.00 C ATOM 110 C GLN A 8 -9.267 -0.723 0.218 1.00 0.00 C ATOM 111 O GLN A 8 -8.328 -1.233 0.779 1.00 0.00 O ATOM 112 CB GLN A 8 -10.376 -1.712 -1.808 1.00 0.00 C ATOM 113 CG GLN A 8 -11.769 -2.048 -2.351 1.00 0.00 C ATOM 114 CD GLN A 8 -11.646 -2.618 -3.764 1.00 0.00 C ATOM 115 OE1 GLN A 8 -11.668 -1.886 -4.733 1.00 0.00 O ATOM 116 NE2 GLN A 8 -11.518 -3.907 -3.922 1.00 0.00 N ATOM 0 H GLN A 8 -12.368 -0.701 -0.662 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.421 -2.551 0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.009 -0.792 -2.262 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.671 -2.501 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.260 -2.770 -1.698 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.391 -1.153 -2.362 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.500 -4.521 -3.108 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.436 -4.300 -4.860 1.00 0.00 H new ATOM 125 N VAL A 9 -9.340 0.566 0.043 1.00 0.00 N ATOM 126 CA VAL A 9 -8.260 1.463 0.530 1.00 0.00 C ATOM 127 C VAL A 9 -7.919 1.097 1.967 1.00 0.00 C ATOM 128 O VAL A 9 -6.885 0.540 2.266 1.00 0.00 O ATOM 129 CB VAL A 9 -8.776 2.904 0.532 1.00 0.00 C ATOM 130 CG1 VAL A 9 -7.700 3.846 1.081 1.00 0.00 C ATOM 131 CG2 VAL A 9 -9.177 3.304 -0.886 1.00 0.00 C ATOM 0 H VAL A 9 -10.113 1.041 -0.423 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.386 1.362 -0.113 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.652 2.977 1.176 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.076 4.869 1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.447 3.555 2.101 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.810 3.785 0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.544 4.330 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.311 3.230 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.962 2.638 -1.244 1.00 0.00 H new ATOM 141 N ASP A 10 -8.810 1.404 2.858 1.00 0.00 N ATOM 142 CA ASP A 10 -8.592 1.093 4.290 1.00 0.00 C ATOM 143 C ASP A 10 -8.047 -0.323 4.431 1.00 0.00 C ATOM 144 O ASP A 10 -7.226 -0.594 5.276 1.00 0.00 O ATOM 145 CB ASP A 10 -9.931 1.230 5.005 1.00 0.00 C ATOM 146 CG ASP A 10 -9.814 0.712 6.441 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.767 0.908 7.037 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.771 0.128 6.920 1.00 0.00 O ATOM 0 H ASP A 10 -9.696 1.865 2.651 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.866 1.777 4.730 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.244 2.274 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.698 0.670 4.469 1.00 0.00 H new ATOM 153 N LYS A 11 -8.473 -1.218 3.590 1.00 0.00 N ATOM 154 CA LYS A 11 -7.947 -2.607 3.660 1.00 0.00 C ATOM 155 C LYS A 11 -6.570 -2.625 3.017 1.00 0.00 C ATOM 156 O LYS A 11 -5.649 -3.248 3.501 1.00 0.00 O ATOM 157 CB LYS A 11 -8.864 -3.556 2.892 1.00 0.00 C ATOM 158 CG LYS A 11 -10.257 -3.568 3.516 1.00 0.00 C ATOM 159 CD LYS A 11 -11.171 -4.480 2.693 1.00 0.00 C ATOM 160 CE LYS A 11 -12.628 -4.226 3.077 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.489 -5.286 2.481 1.00 0.00 N ATOM 0 H LYS A 11 -9.162 -1.049 2.857 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.895 -2.929 4.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.928 -3.246 1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.446 -4.563 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.204 -3.921 4.546 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.664 -2.557 3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.027 -4.292 1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.914 -5.524 2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.734 -4.223 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.943 -3.244 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.481 -5.115 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.395 -5.268 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.193 -6.216 2.840 1.00 0.00 H new ATOM 175 N LEU A 12 -6.419 -1.923 1.934 1.00 0.00 N ATOM 176 CA LEU A 12 -5.107 -1.866 1.259 1.00 0.00 C ATOM 177 C LEU A 12 -4.102 -1.375 2.280 1.00 0.00 C ATOM 178 O LEU A 12 -3.140 -2.045 2.587 1.00 0.00 O ATOM 179 CB LEU A 12 -5.187 -0.898 0.097 1.00 0.00 C ATOM 180 CG LEU A 12 -6.043 -1.421 -1.101 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.209 -1.335 -2.367 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.506 -2.882 -0.962 1.00 0.00 C ATOM 0 H LEU A 12 -7.159 -1.382 1.486 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.814 -2.843 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.608 0.044 0.449 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.178 -0.684 -0.256 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.935 -0.796 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.793 -1.697 -3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.920 -0.299 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.314 -1.947 -2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.093 -3.162 -1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.636 -3.534 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.117 -2.986 -0.066 1.00 0.00 H new ATOM 194 N ILE A 13 -4.353 -0.221 2.836 1.00 0.00 N ATOM 195 CA ILE A 13 -3.466 0.341 3.877 1.00 0.00 C ATOM 196 C ILE A 13 -2.961 -0.784 4.799 1.00 0.00 C ATOM 197 O ILE A 13 -1.775 -0.951 5.003 1.00 0.00 O ATOM 198 CB ILE A 13 -4.307 1.351 4.673 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.196 2.742 4.040 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.837 1.415 6.127 1.00 0.00 C ATOM 201 CD1 ILE A 13 -4.807 2.745 2.641 1.00 0.00 C ATOM 0 H ILE A 13 -5.155 0.364 2.602 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.593 0.824 3.437 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.346 1.023 4.651 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.705 3.474 4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.149 3.041 3.986 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.445 2.136 6.674 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.939 0.432 6.586 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.792 1.724 6.158 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.719 3.741 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.280 2.028 2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.859 2.468 2.703 1.00 0.00 H new ATOM 213 N GLN A 14 -3.861 -1.541 5.363 1.00 0.00 N ATOM 214 CA GLN A 14 -3.447 -2.633 6.275 1.00 0.00 C ATOM 215 C GLN A 14 -2.364 -3.469 5.612 1.00 0.00 C ATOM 216 O GLN A 14 -1.368 -3.805 6.220 1.00 0.00 O ATOM 217 CB GLN A 14 -4.652 -3.516 6.591 1.00 0.00 C ATOM 218 CG GLN A 14 -5.693 -2.708 7.362 1.00 0.00 C ATOM 219 CD GLN A 14 -6.733 -3.652 7.965 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.395 -4.697 8.485 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.994 -3.321 7.915 1.00 0.00 N ATOM 0 H GLN A 14 -4.868 -1.447 5.228 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.057 -2.205 7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.086 -3.900 5.668 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.339 -4.379 7.179 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.209 -2.132 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.178 -1.993 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.274 -2.443 7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.700 -3.940 8.313 1.00 0.00 H new ATOM 230 N GLN A 15 -2.549 -3.814 4.369 1.00 0.00 N ATOM 231 CA GLN A 15 -1.523 -4.639 3.669 1.00 0.00 C ATOM 232 C GLN A 15 -0.544 -3.736 2.922 1.00 0.00 C ATOM 233 O GLN A 15 0.424 -4.197 2.360 1.00 0.00 O ATOM 234 CB GLN A 15 -2.206 -5.575 2.674 1.00 0.00 C ATOM 235 CG GLN A 15 -3.138 -4.781 1.765 1.00 0.00 C ATOM 236 CD GLN A 15 -3.638 -5.680 0.634 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.742 -6.880 0.796 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.953 -5.146 -0.513 1.00 0.00 N ATOM 0 H GLN A 15 -3.363 -3.562 3.808 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.978 -5.225 4.409 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.456 -6.093 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.770 -6.339 3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.982 -4.397 2.338 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.614 -3.919 1.353 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.865 -4.139 -0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.287 -5.735 -1.275 1.00 0.00 H new ATOM 247 N ALA A 16 -0.790 -2.456 2.902 1.00 0.00 N ATOM 248 CA ALA A 16 0.123 -1.533 2.170 1.00 0.00 C ATOM 249 C ALA A 16 1.362 -1.218 3.016 1.00 0.00 C ATOM 250 O ALA A 16 2.441 -1.011 2.496 1.00 0.00 O ATOM 251 CB ALA A 16 -0.631 -0.236 1.863 1.00 0.00 C ATOM 0 H ALA A 16 -1.584 -2.008 3.361 1.00 0.00 H new ATOM 0 HA ALA A 16 0.449 -2.009 1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.026 0.449 1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.503 -0.459 1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.954 0.227 2.796 1.00 0.00 H new ATOM 257 N THR A 17 1.221 -1.169 4.314 1.00 0.00 N ATOM 258 CA THR A 17 2.380 -0.859 5.176 1.00 0.00 C ATOM 259 C THR A 17 3.560 -1.749 4.772 1.00 0.00 C ATOM 260 O THR A 17 4.684 -1.301 4.685 1.00 0.00 O ATOM 261 CB THR A 17 1.964 -1.112 6.632 1.00 0.00 C ATOM 262 OG1 THR A 17 1.256 0.019 7.121 1.00 0.00 O ATOM 263 CG2 THR A 17 3.189 -1.355 7.502 1.00 0.00 C ATOM 0 H THR A 17 0.345 -1.333 4.809 1.00 0.00 H new ATOM 0 HA THR A 17 2.690 0.180 5.066 1.00 0.00 H new ATOM 0 HB THR A 17 1.327 -1.996 6.668 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.987 -0.140 8.050 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.875 -1.532 8.531 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.731 -2.226 7.132 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.839 -0.481 7.467 1.00 0.00 H new