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= 0.0445 X(o=0.045,f=-0.00084) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.924 8.455 -1.210 1.00 99.99 N ATOM 2 CA ASP A 330 3.201 8.245 -1.904 1.00 99.99 C ATOM 3 C ASP A 330 4.332 7.793 -0.958 1.00 99.99 C ATOM 4 O ASP A 330 5.504 8.127 -1.143 1.00 99.99 O ATOM 5 CB ASP A 330 3.571 9.502 -2.717 1.00 99.99 C ATOM 6 CG ASP A 330 3.768 10.759 -1.866 1.00 99.99 C ATOM 7 OD1 ASP A 330 4.917 10.966 -1.415 1.00 99.99 O ATOM 8 OD2 ASP A 330 2.770 11.493 -1.689 1.00 99.99 O ATOM 0 HA ASP A 330 3.072 7.416 -2.600 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.487 9.305 -3.274 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.787 9.691 -3.450 1.00 99.99 H new ATOM 12 N ASP A 331 3.951 6.956 0.008 1.00 99.99 N ATOM 13 CA ASP A 331 4.879 6.331 0.966 1.00 99.99 C ATOM 14 C ASP A 331 5.068 4.863 0.556 1.00 99.99 C ATOM 15 O ASP A 331 6.102 4.508 -0.006 1.00 99.99 O ATOM 16 CB ASP A 331 4.416 6.549 2.420 1.00 99.99 C ATOM 17 CG ASP A 331 2.953 6.194 2.723 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.091 7.063 2.468 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.731 5.094 3.277 1.00 99.99 O ATOM 0 H ASP A 331 2.978 6.686 0.153 1.00 99.99 H new ATOM 0 HA ASP A 331 5.860 6.805 0.934 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.055 5.958 3.076 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.576 7.596 2.678 1.00 99.99 H new ATOM 21 N GLU A 332 4.042 4.056 0.824 1.00 99.99 N ATOM 22 CA GLU A 332 3.860 2.710 0.264 1.00 99.99 C ATOM 23 C GLU A 332 3.556 2.880 -1.234 1.00 99.99 C ATOM 24 O GLU A 332 2.855 3.812 -1.635 1.00 99.99 O ATOM 25 CB GLU A 332 2.697 2.111 1.062 1.00 99.99 C ATOM 26 CG GLU A 332 2.401 0.632 0.821 1.00 99.99 C ATOM 27 CD GLU A 332 1.622 0.364 -0.467 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.469 0.840 -0.543 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.176 -0.371 -1.311 1.00 99.99 O ATOM 0 H GLU A 332 3.289 4.326 1.456 1.00 99.99 H new ATOM 0 HA GLU A 332 4.724 2.050 0.339 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.903 2.250 2.123 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.796 2.682 0.835 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.342 0.083 0.787 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.834 0.241 1.666 1.00 99.99 H new ATOM 31 N ALA A 333 4.118 1.976 -2.037 1.00 99.99 N ATOM 32 CA ALA A 333 4.116 2.067 -3.509 1.00 99.99 C ATOM 33 C ALA A 333 2.729 2.241 -4.154 1.00 99.99 C ATOM 34 O ALA A 333 2.489 3.291 -4.746 1.00 99.99 O ATOM 35 CB ALA A 333 4.859 0.865 -4.100 1.00 99.99 C ATOM 0 H ALA A 333 4.596 1.146 -1.685 1.00 99.99 H new ATOM 0 HA ALA A 333 4.639 2.992 -3.753 1.00 99.99 H new ATOM 0 HB1 ALA A 333 4.856 0.934 -5.188 1.00 99.99 H new ATOM 0 HB2 ALA A 333 5.888 0.860 -3.739 1.00 99.99 H new ATOM 0 HB3 ALA A 333 4.363 -0.056 -3.794 1.00 99.99 H new ATOM 121 N GLN A 344 0.470 -1.861 2.990 1.00 99.99 N ATOM 122 CA GLN A 344 1.352 -1.185 3.962 1.00 99.99 C ATOM 123 C GLN A 344 2.468 -2.097 4.489 1.00 99.99 C ATOM 124 O GLN A 344 3.539 -1.598 4.824 1.00 99.99 O ATOM 125 CB GLN A 344 0.544 -0.666 5.157 1.00 99.99 C ATOM 126 CG GLN A 344 -0.218 0.633 4.879 1.00 99.99 C ATOM 127 CD GLN A 344 0.702 1.858 4.851 1.00 99.99 C ATOM 128 OE1 GLN A 344 1.362 2.186 5.835 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.683 2.547 3.715 1.00 99.99 N ATOM 0 HA GLN A 344 1.813 -0.357 3.423 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.167 -1.434 5.462 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.220 -0.506 5.997 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.736 0.549 3.923 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.982 0.773 5.644 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.115 2.224 2.932 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.237 3.399 3.626 1.00 99.99 H new ATOM 133 N VAL A 345 2.181 -3.402 4.563 1.00 99.99 N ATOM 134 CA VAL A 345 3.130 -4.451 4.991 1.00 99.99 C ATOM 135 C VAL A 345 4.361 -4.524 4.066 1.00 99.99 C ATOM 136 O VAL A 345 5.469 -4.738 4.561 1.00 99.99 O ATOM 137 CB VAL A 345 2.396 -5.805 5.124 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.325 -6.987 5.432 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.362 -5.749 6.254 1.00 99.99 C ATOM 0 H VAL A 345 1.262 -3.773 4.322 1.00 99.99 H new ATOM 0 HA VAL A 345 3.520 -4.190 5.975 1.00 99.99 H new ATOM 0 HB VAL A 345 1.933 -5.967 4.151 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.737 -7.901 5.511 1.00 99.99 H new ATOM 0 HG12 VAL A 345 4.056 -7.094 4.631 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.843 -6.807 6.374 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.856 -6.711 6.332 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.864 -5.526 7.196 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.630 -4.970 6.039 1.00 99.99 H new ATOM 141 N ALA A 346 4.160 -4.263 2.771 1.00 99.99 N ATOM 142 CA ALA A 346 5.218 -4.361 1.749 1.00 99.99 C ATOM 143 C ALA A 346 6.459 -3.488 2.030 1.00 99.99 C ATOM 144 O ALA A 346 7.555 -3.935 1.688 1.00 99.99 O ATOM 145 CB ALA A 346 4.639 -4.132 0.346 1.00 99.99 C ATOM 0 H ALA A 346 3.256 -3.976 2.396 1.00 99.99 H new ATOM 0 HA ALA A 346 5.598 -5.382 1.800 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.436 -4.209 -0.394 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.878 -4.885 0.139 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.191 -3.140 0.295 1.00 99.99 H new ATOM 147 N PRO A 347 6.325 -2.275 2.595 1.00 99.99 N ATOM 148 CA PRO A 347 7.473 -1.620 3.254 1.00 99.99 C ATOM 149 C PRO A 347 7.559 -1.880 4.771 1.00 99.99 C ATOM 150 O PRO A 347 8.654 -2.123 5.279 1.00 99.99 O ATOM 151 CB PRO A 347 7.326 -0.134 2.923 1.00 99.99 C ATOM 152 CG PRO A 347 5.815 0.059 2.813 1.00 99.99 C ATOM 153 CD PRO A 347 5.332 -1.255 2.195 1.00 99.99 C ATOM 0 HA PRO A 347 8.412 -2.033 2.885 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.755 0.495 3.703 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.832 0.122 1.992 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.361 0.235 3.788 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.564 0.914 2.185 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.337 -1.515 2.556 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.267 -1.177 1.110 1.00 99.99 H new ATOM 154 N ALA A 348 6.413 -1.831 5.460 1.00 99.99 N ATOM 155 CA ALA A 348 6.315 -2.024 6.918 1.00 99.99 C ATOM 156 C ALA A 348 5.150 -2.963 7.273 1.00 99.99 C ATOM 157 O ALA A 348 5.447 -4.165 7.436 1.00 99.99 O ATOM 158 CB ALA A 348 6.198 -0.663 7.614 1.00 99.99 C ATOM 159 OXT ALA A 348 3.989 -2.494 7.364 1.00 99.99 O ATOM 0 H ALA A 348 5.512 -1.654 5.017 1.00 99.99 H new ATOM 0 HA ALA A 348 7.223 -2.507 7.278 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.126 -0.810 8.692 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.079 -0.062 7.388 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.306 -0.148 7.258 1.00 99.99 H new