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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 -0.269 7.789 -2.886 1.00 99.99 N ATOM 2 CA ASP A 330 1.073 7.358 -3.320 1.00 99.99 C ATOM 3 C ASP A 330 1.859 6.563 -2.253 1.00 99.99 C ATOM 4 O ASP A 330 3.026 6.234 -2.469 1.00 99.99 O ATOM 5 CB ASP A 330 1.867 8.586 -3.806 1.00 99.99 C ATOM 6 CG ASP A 330 2.209 9.644 -2.743 1.00 99.99 C ATOM 7 OD1 ASP A 330 1.272 10.162 -2.096 1.00 99.99 O ATOM 8 OD2 ASP A 330 3.416 9.942 -2.627 1.00 99.99 O ATOM 0 HA ASP A 330 0.933 6.654 -4.140 1.00 99.99 H new ATOM 0 HB2 ASP A 330 2.798 8.236 -4.252 1.00 99.99 H new ATOM 0 HB3 ASP A 330 1.296 9.070 -4.599 1.00 99.99 H new ATOM 12 N ASP A 331 1.131 6.070 -1.249 1.00 99.99 N ATOM 13 CA ASP A 331 1.665 5.378 -0.055 1.00 99.99 C ATOM 14 C ASP A 331 2.489 4.101 -0.295 1.00 99.99 C ATOM 15 O ASP A 331 3.601 4.001 0.227 1.00 99.99 O ATOM 16 CB ASP A 331 0.550 5.157 0.982 1.00 99.99 C ATOM 17 CG ASP A 331 -0.788 4.676 0.403 1.00 99.99 C ATOM 18 OD1 ASP A 331 -0.944 3.446 0.253 1.00 99.99 O ATOM 19 OD2 ASP A 331 -1.638 5.557 0.151 1.00 99.99 O ATOM 0 H ASP A 331 0.113 6.140 -1.237 1.00 99.99 H new ATOM 0 HA ASP A 331 2.413 6.066 0.338 1.00 99.99 H new ATOM 0 HB2 ASP A 331 0.895 4.427 1.714 1.00 99.99 H new ATOM 0 HB3 ASP A 331 0.382 6.091 1.518 1.00 99.99 H new ATOM 21 N GLU A 332 1.917 3.134 -1.010 1.00 99.99 N ATOM 22 CA GLU A 332 2.607 1.896 -1.427 1.00 99.99 C ATOM 23 C GLU A 332 2.905 1.973 -2.942 1.00 99.99 C ATOM 24 O GLU A 332 2.408 2.862 -3.632 1.00 99.99 O ATOM 25 CB GLU A 332 1.704 0.725 -1.010 1.00 99.99 C ATOM 26 CG GLU A 332 2.322 -0.673 -1.136 1.00 99.99 C ATOM 27 CD GLU A 332 2.165 -1.330 -2.510 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.069 -1.220 -3.104 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.156 -1.971 -2.920 1.00 99.99 O ATOM 0 H GLU A 332 0.948 3.181 -1.325 1.00 99.99 H new ATOM 0 HA GLU A 332 3.576 1.755 -0.948 1.00 99.99 H new ATOM 0 HB2 GLU A 332 1.401 0.876 0.026 1.00 99.99 H new ATOM 0 HB3 GLU A 332 0.798 0.757 -1.615 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.384 -0.606 -0.901 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.870 -1.322 -0.386 1.00 99.99 H new ATOM 31 N ALA A 333 3.849 1.145 -3.393 1.00 99.99 N ATOM 32 CA ALA A 333 4.397 1.202 -4.767 1.00 99.99 C ATOM 33 C ALA A 333 3.633 0.488 -5.896 1.00 99.99 C ATOM 34 O ALA A 333 3.590 1.015 -7.013 1.00 99.99 O ATOM 35 CB ALA A 333 5.844 0.701 -4.729 1.00 99.99 C ATOM 0 H ALA A 333 4.263 0.410 -2.820 1.00 99.99 H new ATOM 0 HA ALA A 333 4.298 2.251 -5.044 1.00 99.99 H new ATOM 0 HB1 ALA A 333 6.267 0.735 -5.733 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.432 1.336 -4.066 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.864 -0.325 -4.361 1.00 99.99 H new ATOM 121 N GLN A 344 0.457 -1.773 3.206 1.00 99.99 N ATOM 122 CA GLN A 344 1.394 -1.158 4.174 1.00 99.99 C ATOM 123 C GLN A 344 2.564 -2.078 4.555 1.00 99.99 C ATOM 124 O GLN A 344 3.690 -1.592 4.599 1.00 99.99 O ATOM 125 CB GLN A 344 0.708 -0.730 5.483 1.00 99.99 C ATOM 126 CG GLN A 344 -0.480 0.233 5.361 1.00 99.99 C ATOM 127 CD GLN A 344 -0.153 1.592 4.731 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.290 2.518 5.403 1.00 99.99 O ATOM 129 NE2 GLN A 344 -0.450 1.684 3.436 1.00 99.99 N ATOM 0 HA GLN A 344 1.771 -0.283 3.645 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.365 -1.629 5.996 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.458 -0.264 6.123 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -1.258 -0.247 4.768 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.895 0.401 6.355 1.00 99.99 H new ATOM 0 HE21 GLN A 344 -0.816 0.873 2.938 1.00 99.99 H new ATOM 0 HE22 GLN A 344 -0.312 2.566 2.942 1.00 99.99 H new ATOM 133 N VAL A 345 2.301 -3.379 4.762 1.00 99.99 N ATOM 134 CA VAL A 345 3.288 -4.355 5.267 1.00 99.99 C ATOM 135 C VAL A 345 4.424 -4.629 4.255 1.00 99.99 C ATOM 136 O VAL A 345 5.545 -4.915 4.678 1.00 99.99 O ATOM 137 CB VAL A 345 2.659 -5.692 5.732 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.644 -6.516 6.571 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.390 -5.516 6.571 1.00 99.99 C ATOM 0 H VAL A 345 1.385 -3.790 4.582 1.00 99.99 H new ATOM 0 HA VAL A 345 3.717 -3.875 6.147 1.00 99.99 H new ATOM 0 HB VAL A 345 2.403 -6.206 4.806 1.00 99.99 H new ATOM 0 HG11 VAL A 345 3.169 -7.447 6.880 1.00 99.99 H new ATOM 0 HG12 VAL A 345 4.529 -6.740 5.976 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.935 -5.947 7.454 1.00 99.99 H new ATOM 0 HG21 VAL A 345 1.006 -6.494 6.860 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.623 -4.938 7.466 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.637 -4.990 5.985 1.00 99.99 H new ATOM 141 N ALA A 346 4.121 -4.562 2.958 1.00 99.99 N ATOM 142 CA ALA A 346 5.144 -4.749 1.903 1.00 99.99 C ATOM 143 C ALA A 346 6.296 -3.727 2.024 1.00 99.99 C ATOM 144 O ALA A 346 7.437 -4.113 1.762 1.00 99.99 O ATOM 145 CB ALA A 346 4.496 -4.794 0.513 1.00 99.99 C ATOM 0 H ALA A 346 3.182 -4.381 2.604 1.00 99.99 H new ATOM 0 HA ALA A 346 5.615 -5.721 2.051 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.268 -4.932 -0.244 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.790 -5.624 0.467 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.969 -3.858 0.327 1.00 99.99 H new ATOM 147 N PRO A 347 6.028 -2.451 2.357 1.00 99.99 N ATOM 148 CA PRO A 347 7.043 -1.581 2.985 1.00 99.99 C ATOM 149 C PRO A 347 7.401 -1.946 4.438 1.00 99.99 C ATOM 150 O PRO A 347 8.578 -2.188 4.714 1.00 99.99 O ATOM 151 CB PRO A 347 6.480 -0.161 2.881 1.00 99.99 C ATOM 152 CG PRO A 347 5.689 -0.221 1.581 1.00 99.99 C ATOM 153 CD PRO A 347 5.044 -1.604 1.653 1.00 99.99 C ATOM 0 HA PRO A 347 7.994 -1.698 2.465 1.00 99.99 H new ATOM 0 HB2 PRO A 347 5.846 0.089 3.732 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.271 0.588 2.842 1.00 99.99 H new ATOM 0 HG2 PRO A 347 4.944 0.572 1.522 1.00 99.99 H new ATOM 0 HG3 PRO A 347 6.334 -0.118 0.708 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.097 -1.570 2.191 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.831 -1.992 0.657 1.00 99.99 H new ATOM 154 N ALA A 348 6.415 -1.955 5.342 1.00 99.99 N ATOM 155 CA ALA A 348 6.606 -2.204 6.787 1.00 99.99 C ATOM 156 C ALA A 348 5.289 -2.592 7.475 1.00 99.99 C ATOM 157 O ALA A 348 5.280 -3.689 8.074 1.00 99.99 O ATOM 158 CB ALA A 348 7.193 -0.966 7.479 1.00 99.99 C ATOM 159 OXT ALA A 348 4.321 -1.802 7.398 1.00 99.99 O ATOM 0 H ALA A 348 5.441 -1.787 5.091 1.00 99.99 H new ATOM 0 HA ALA A 348 7.303 -3.037 6.877 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.325 -1.171 8.541 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.158 -0.723 7.033 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.513 -0.123 7.354 1.00 99.99 H new