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= -0.0567 X(o=-0.057,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.503 5.809 -3.591 1.00 99.99 N ATOM 2 CA ASP A 330 2.764 5.346 -4.218 1.00 99.99 C ATOM 3 C ASP A 330 3.770 4.739 -3.193 1.00 99.99 C ATOM 4 O ASP A 330 4.708 4.077 -3.637 1.00 99.99 O ATOM 5 CB ASP A 330 3.418 6.480 -5.026 1.00 99.99 C ATOM 6 CG ASP A 330 4.009 7.651 -4.225 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.423 8.027 -3.185 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.060 8.151 -4.679 1.00 99.99 O ATOM 0 HA ASP A 330 2.495 4.538 -4.898 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.213 6.049 -5.634 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.673 6.881 -5.713 1.00 99.99 H new ATOM 12 N ASP A 331 3.590 4.944 -1.867 1.00 99.99 N ATOM 13 CA ASP A 331 4.494 4.474 -0.768 1.00 99.99 C ATOM 14 C ASP A 331 4.810 2.966 -0.890 1.00 99.99 C ATOM 15 O ASP A 331 5.939 2.546 -0.642 1.00 99.99 O ATOM 16 CB ASP A 331 3.902 4.811 0.611 1.00 99.99 C ATOM 17 CG ASP A 331 2.627 4.038 0.974 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.537 4.518 0.594 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.776 2.993 1.642 1.00 99.99 O ATOM 0 H ASP A 331 2.785 5.459 -1.511 1.00 99.99 H new ATOM 0 HA ASP A 331 5.439 5.008 -0.870 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.657 4.615 1.372 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.684 5.878 0.646 1.00 99.99 H new ATOM 21 N GLU A 332 3.779 2.193 -1.238 1.00 99.99 N ATOM 22 CA GLU A 332 3.889 0.834 -1.798 1.00 99.99 C ATOM 23 C GLU A 332 3.501 1.048 -3.295 1.00 99.99 C ATOM 24 O GLU A 332 2.496 1.702 -3.579 1.00 99.99 O ATOM 25 CB GLU A 332 2.878 -0.070 -1.081 1.00 99.99 C ATOM 26 CG GLU A 332 2.901 -1.531 -1.552 1.00 99.99 C ATOM 27 CD GLU A 332 2.266 -1.780 -2.926 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.225 -1.150 -3.222 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.856 -2.595 -3.668 1.00 99.99 O ATOM 0 H GLU A 332 2.812 2.501 -1.137 1.00 99.99 H new ATOM 0 HA GLU A 332 4.867 0.366 -1.687 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.077 -0.041 -0.010 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.876 0.333 -1.230 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.936 -1.872 -1.580 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.384 -2.143 -0.813 1.00 99.99 H new ATOM 31 N ALA A 333 4.241 0.444 -4.239 1.00 99.99 N ATOM 32 CA ALA A 333 4.206 0.748 -5.699 1.00 99.99 C ATOM 33 C ALA A 333 2.931 0.420 -6.529 1.00 99.99 C ATOM 34 O ALA A 333 2.583 1.240 -7.377 1.00 99.99 O ATOM 35 CB ALA A 333 5.421 0.092 -6.359 1.00 99.99 C ATOM 0 H ALA A 333 4.906 -0.295 -4.011 1.00 99.99 H new ATOM 0 HA ALA A 333 4.208 1.838 -5.717 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.413 0.303 -7.428 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.334 0.491 -5.917 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.383 -0.986 -6.202 1.00 99.99 H new ATOM 121 N GLN A 344 0.487 -1.710 3.163 1.00 99.99 N ATOM 122 CA GLN A 344 1.378 -1.041 4.170 1.00 99.99 C ATOM 123 C GLN A 344 2.428 -2.059 4.729 1.00 99.99 C ATOM 124 O GLN A 344 3.535 -1.618 5.024 1.00 99.99 O ATOM 125 CB GLN A 344 0.556 -0.462 5.328 1.00 99.99 C ATOM 126 CG GLN A 344 -0.476 0.592 4.902 1.00 99.99 C ATOM 127 CD GLN A 344 0.150 1.806 4.210 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.675 2.707 4.862 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.091 1.792 2.881 1.00 99.99 N ATOM 0 HA GLN A 344 1.899 -0.225 3.668 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.039 -1.277 5.835 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.236 -0.016 6.054 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.199 0.131 4.229 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.027 0.927 5.781 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.359 1.014 2.399 1.00 99.99 H new ATOM 0 HE22 GLN A 344 0.496 2.559 2.344 1.00 99.99 H new ATOM 133 N VAL A 345 2.117 -3.373 4.875 1.00 99.99 N ATOM 134 CA VAL A 345 3.015 -4.494 5.326 1.00 99.99 C ATOM 135 C VAL A 345 4.168 -4.649 4.282 1.00 99.99 C ATOM 136 O VAL A 345 5.298 -4.894 4.703 1.00 99.99 O ATOM 137 CB VAL A 345 2.202 -5.791 5.530 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.077 -7.022 5.800 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.264 -5.641 6.732 1.00 99.99 C ATOM 0 H VAL A 345 1.176 -3.710 4.671 1.00 99.99 H new ATOM 0 HA VAL A 345 3.462 -4.269 6.294 1.00 99.99 H new ATOM 0 HB VAL A 345 1.657 -5.943 4.598 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.442 -7.898 5.934 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.746 -7.185 4.955 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.665 -6.859 6.703 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.695 -6.561 6.867 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.851 -5.442 7.629 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.577 -4.813 6.557 1.00 99.99 H new ATOM 141 N ALA A 346 3.924 -4.408 2.973 1.00 99.99 N ATOM 142 CA ALA A 346 4.917 -4.557 1.864 1.00 99.99 C ATOM 143 C ALA A 346 6.193 -3.680 2.061 1.00 99.99 C ATOM 144 O ALA A 346 7.268 -4.237 1.841 1.00 99.99 O ATOM 145 CB ALA A 346 4.250 -4.373 0.496 1.00 99.99 C ATOM 0 H ALA A 346 3.011 -4.096 2.642 1.00 99.99 H new ATOM 0 HA ALA A 346 5.286 -5.582 1.897 1.00 99.99 H new ATOM 0 HB1 ALA A 346 4.996 -4.487 -0.291 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.470 -5.123 0.368 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.809 -3.378 0.437 1.00 99.99 H new ATOM 147 N PRO A 347 6.157 -2.385 2.464 1.00 99.99 N ATOM 148 CA PRO A 347 7.362 -1.639 2.934 1.00 99.99 C ATOM 149 C PRO A 347 7.555 -1.763 4.482 1.00 99.99 C ATOM 150 O PRO A 347 8.692 -1.957 4.908 1.00 99.99 O ATOM 151 CB PRO A 347 7.113 -0.193 2.495 1.00 99.99 C ATOM 152 CG PRO A 347 5.592 -0.050 2.560 1.00 99.99 C ATOM 153 CD PRO A 347 5.084 -1.426 2.126 1.00 99.99 C ATOM 0 HA PRO A 347 8.284 -2.037 2.511 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.610 0.517 3.156 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.490 -0.010 1.489 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.255 0.203 3.565 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.234 0.737 1.896 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.158 -1.680 2.642 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.869 -1.443 1.058 1.00 99.99 H new ATOM 154 N ALA A 348 6.482 -1.688 5.302 1.00 99.99 N ATOM 155 CA ALA A 348 6.485 -1.775 6.796 1.00 99.99 C ATOM 156 C ALA A 348 5.509 -2.863 7.271 1.00 99.99 C ATOM 157 O ALA A 348 5.979 -4.018 7.360 1.00 99.99 O ATOM 158 CB ALA A 348 6.175 -0.393 7.385 1.00 99.99 C ATOM 159 OXT ALA A 348 4.316 -2.558 7.496 1.00 99.99 O ATOM 0 H ALA A 348 5.541 -1.559 4.931 1.00 99.99 H new ATOM 0 HA ALA A 348 7.471 -2.070 7.155 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.176 -0.453 8.473 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.933 0.320 7.060 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.195 -0.062 7.041 1.00 99.99 H new