USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 12 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 344 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.796 6.506 -3.932 1.00 99.99 N ATOM 2 CA ASP A 330 4.130 5.992 -4.319 1.00 99.99 C ATOM 3 C ASP A 330 4.871 5.245 -3.160 1.00 99.99 C ATOM 4 O ASP A 330 5.629 4.328 -3.475 1.00 99.99 O ATOM 5 CB ASP A 330 5.006 7.129 -4.869 1.00 99.99 C ATOM 6 CG ASP A 330 5.294 8.243 -3.855 1.00 99.99 C ATOM 7 OD1 ASP A 330 6.309 8.106 -3.138 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.501 9.209 -3.825 1.00 99.99 O ATOM 0 HA ASP A 330 3.957 5.252 -5.101 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.952 6.711 -5.212 1.00 99.99 H new ATOM 0 HB3 ASP A 330 4.515 7.563 -5.740 1.00 99.99 H new ATOM 12 N ASP A 331 4.651 5.584 -1.866 1.00 99.99 N ATOM 13 CA ASP A 331 5.388 5.075 -0.657 1.00 99.99 C ATOM 14 C ASP A 331 5.550 3.553 -0.628 1.00 99.99 C ATOM 15 O ASP A 331 6.666 3.043 -0.536 1.00 99.99 O ATOM 16 CB ASP A 331 4.796 5.634 0.649 1.00 99.99 C ATOM 17 CG ASP A 331 3.307 5.340 0.870 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.493 6.146 0.369 1.00 99.99 O ATOM 19 OD2 ASP A 331 3.017 4.351 1.579 1.00 99.99 O ATOM 0 H ASP A 331 3.922 6.251 -1.612 1.00 99.99 H new ATOM 0 HA ASP A 331 6.404 5.462 -0.742 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.359 5.226 1.488 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.942 6.714 0.662 1.00 99.99 H new ATOM 21 N GLU A 332 4.412 2.880 -0.713 1.00 99.99 N ATOM 22 CA GLU A 332 4.335 1.476 -1.124 1.00 99.99 C ATOM 23 C GLU A 332 3.960 1.578 -2.638 1.00 99.99 C ATOM 24 O GLU A 332 3.084 2.367 -3.001 1.00 99.99 O ATOM 25 CB GLU A 332 3.206 0.824 -0.315 1.00 99.99 C ATOM 26 CG GLU A 332 2.946 -0.653 -0.632 1.00 99.99 C ATOM 27 CD GLU A 332 2.231 -0.929 -1.961 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.366 -0.111 -2.353 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.568 -1.972 -2.560 1.00 99.99 O ATOM 0 H GLU A 332 3.504 3.293 -0.498 1.00 99.99 H new ATOM 0 HA GLU A 332 5.240 0.889 -0.966 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.441 0.916 0.745 1.00 99.99 H new ATOM 0 HB3 GLU A 332 2.287 1.384 -0.488 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.901 -1.179 -0.638 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.352 -1.080 0.176 1.00 99.99 H new ATOM 31 N ALA A 333 4.555 0.745 -3.504 1.00 99.99 N ATOM 32 CA ALA A 333 4.505 0.877 -4.989 1.00 99.99 C ATOM 33 C ALA A 333 3.154 0.628 -5.726 1.00 99.99 C ATOM 34 O ALA A 333 2.843 1.420 -6.618 1.00 99.99 O ATOM 35 CB ALA A 333 5.587 -0.022 -5.595 1.00 99.99 C ATOM 0 H ALA A 333 5.099 -0.061 -3.197 1.00 99.99 H new ATOM 0 HA ALA A 333 4.667 1.943 -5.151 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.564 0.063 -6.681 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.565 0.288 -5.227 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.403 -1.057 -5.308 1.00 99.99 H new ATOM 121 N GLN A 344 0.468 -1.567 3.035 1.00 99.99 N ATOM 122 CA GLN A 344 1.448 -0.866 3.950 1.00 99.99 C ATOM 123 C GLN A 344 2.482 -1.838 4.612 1.00 99.99 C ATOM 124 O GLN A 344 3.534 -1.346 5.013 1.00 99.99 O ATOM 125 CB GLN A 344 0.722 -0.029 5.011 1.00 99.99 C ATOM 126 CG GLN A 344 -0.074 1.139 4.408 1.00 99.99 C ATOM 127 CD GLN A 344 0.771 2.078 3.539 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.431 2.988 4.038 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.737 1.819 2.234 1.00 99.99 N ATOM 0 HA GLN A 344 2.023 -0.194 3.314 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.045 -0.672 5.573 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.452 0.363 5.720 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.890 0.739 3.807 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.526 1.715 5.216 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.169 1.049 1.882 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.279 2.391 1.586 1.00 99.99 H new ATOM 133 N VAL A 345 2.221 -3.161 4.751 1.00 99.99 N ATOM 134 CA VAL A 345 3.148 -4.225 5.279 1.00 99.99 C ATOM 135 C VAL A 345 4.305 -4.470 4.259 1.00 99.99 C ATOM 136 O VAL A 345 5.429 -4.682 4.715 1.00 99.99 O ATOM 137 CB VAL A 345 2.358 -5.508 5.625 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.252 -6.700 5.993 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.446 -5.254 6.827 1.00 99.99 C ATOM 0 H VAL A 345 1.315 -3.548 4.488 1.00 99.99 H new ATOM 0 HA VAL A 345 3.608 -3.890 6.209 1.00 99.99 H new ATOM 0 HB VAL A 345 1.798 -5.755 4.723 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.629 -7.564 6.224 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.906 -6.937 5.154 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.857 -6.446 6.864 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.894 -6.163 7.063 1.00 99.99 H new ATOM 0 HG22 VAL A 345 2.050 -4.962 7.687 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.744 -4.455 6.589 1.00 99.99 H new ATOM 141 N ALA A 346 4.069 -4.384 2.929 1.00 99.99 N ATOM 142 CA ALA A 346 5.083 -4.584 1.842 1.00 99.99 C ATOM 143 C ALA A 346 6.346 -3.704 2.069 1.00 99.99 C ATOM 144 O ALA A 346 7.432 -4.198 1.765 1.00 99.99 O ATOM 145 CB ALA A 346 4.456 -4.378 0.457 1.00 99.99 C ATOM 0 H ALA A 346 3.143 -4.167 2.561 1.00 99.99 H new ATOM 0 HA ALA A 346 5.422 -5.619 1.882 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.214 -4.529 -0.312 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.646 -5.094 0.314 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.062 -3.365 0.383 1.00 99.99 H new ATOM 147 N PRO A 347 6.258 -2.454 2.582 1.00 99.99 N ATOM 148 CA PRO A 347 7.428 -1.752 3.167 1.00 99.99 C ATOM 149 C PRO A 347 7.533 -1.932 4.706 1.00 99.99 C ATOM 150 O PRO A 347 8.564 -2.411 5.173 1.00 99.99 O ATOM 151 CB PRO A 347 7.256 -0.289 2.747 1.00 99.99 C ATOM 152 CG PRO A 347 5.740 -0.105 2.692 1.00 99.99 C ATOM 153 CD PRO A 347 5.229 -1.462 2.204 1.00 99.99 C ATOM 0 HA PRO A 347 8.368 -2.166 2.803 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.716 0.390 3.464 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.719 -0.093 1.780 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.331 0.149 3.670 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.458 0.698 2.011 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.270 -1.704 2.662 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.075 -1.454 1.125 1.00 99.99 H new ATOM 154 N ALA A 348 6.470 -1.609 5.463 1.00 99.99 N ATOM 155 CA ALA A 348 6.418 -1.677 6.945 1.00 99.99 C ATOM 156 C ALA A 348 5.326 -2.660 7.396 1.00 99.99 C ATOM 157 O ALA A 348 5.684 -3.852 7.516 1.00 99.99 O ATOM 158 CB ALA A 348 6.221 -0.265 7.511 1.00 99.99 C ATOM 159 OXT ALA A 348 4.158 -2.242 7.565 1.00 99.99 O ATOM 0 H ALA A 348 5.594 -1.283 5.054 1.00 99.99 H new ATOM 0 HA ALA A 348 7.360 -2.060 7.338 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.182 -0.311 8.599 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.053 0.369 7.204 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.288 0.152 7.132 1.00 99.99 H new