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= 0.0278 X(o=0.028,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.582 6.069 -2.862 1.00 99.99 N ATOM 2 CA ASP A 330 2.892 5.664 -3.401 1.00 99.99 C ATOM 3 C ASP A 330 3.989 5.492 -2.340 1.00 99.99 C ATOM 4 O ASP A 330 5.167 5.778 -2.577 1.00 99.99 O ATOM 5 CB ASP A 330 3.298 6.558 -4.592 1.00 99.99 C ATOM 6 CG ASP A 330 3.427 8.072 -4.360 1.00 99.99 C ATOM 7 OD1 ASP A 330 2.593 8.648 -3.626 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.351 8.644 -4.977 1.00 99.99 O ATOM 0 HA ASP A 330 2.772 4.653 -3.790 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.256 6.197 -4.967 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.567 6.405 -5.386 1.00 99.99 H new ATOM 12 N ASP A 331 3.583 4.996 -1.159 1.00 99.99 N ATOM 13 CA ASP A 331 4.513 4.497 -0.131 1.00 99.99 C ATOM 14 C ASP A 331 4.871 3.032 -0.418 1.00 99.99 C ATOM 15 O ASP A 331 6.048 2.670 -0.440 1.00 99.99 O ATOM 16 CB ASP A 331 4.028 4.740 1.317 1.00 99.99 C ATOM 17 CG ASP A 331 2.562 4.460 1.687 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.902 3.641 1.016 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.134 5.058 2.696 1.00 99.99 O ATOM 0 H ASP A 331 2.601 4.930 -0.890 1.00 99.99 H new ATOM 0 HA ASP A 331 5.428 5.086 -0.198 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.651 4.134 1.975 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.231 5.784 1.557 1.00 99.99 H new ATOM 21 N GLU A 332 3.831 2.204 -0.524 1.00 99.99 N ATOM 22 CA GLU A 332 3.835 0.952 -1.291 1.00 99.99 C ATOM 23 C GLU A 332 3.585 1.348 -2.761 1.00 99.99 C ATOM 24 O GLU A 332 2.838 2.281 -3.051 1.00 99.99 O ATOM 25 CB GLU A 332 2.725 0.071 -0.706 1.00 99.99 C ATOM 26 CG GLU A 332 2.703 -1.370 -1.226 1.00 99.99 C ATOM 27 CD GLU A 332 2.090 -1.530 -2.618 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.944 -1.069 -2.814 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.787 -2.140 -3.452 1.00 99.99 O ATOM 0 H GLU A 332 2.938 2.388 -0.068 1.00 99.99 H new ATOM 0 HA GLU A 332 4.768 0.391 -1.240 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.833 0.049 0.378 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.762 0.534 -0.921 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.724 -1.752 -1.246 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.145 -1.989 -0.523 1.00 99.99 H new ATOM 31 N ALA A 333 4.254 0.633 -3.663 1.00 99.99 N ATOM 32 CA ALA A 333 4.355 0.990 -5.092 1.00 99.99 C ATOM 33 C ALA A 333 3.119 0.813 -5.999 1.00 99.99 C ATOM 34 O ALA A 333 2.957 1.592 -6.937 1.00 99.99 O ATOM 35 CB ALA A 333 5.549 0.246 -5.694 1.00 99.99 C ATOM 0 H ALA A 333 4.752 -0.225 -3.426 1.00 99.99 H new ATOM 0 HA ALA A 333 4.470 2.074 -5.075 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.639 0.498 -6.751 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.460 0.538 -5.172 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.399 -0.828 -5.589 1.00 99.99 H new ATOM 121 N GLN A 344 0.431 -1.662 3.138 1.00 99.99 N ATOM 122 CA GLN A 344 1.371 -1.049 4.103 1.00 99.99 C ATOM 123 C GLN A 344 2.493 -2.008 4.551 1.00 99.99 C ATOM 124 O GLN A 344 3.618 -1.555 4.735 1.00 99.99 O ATOM 125 CB GLN A 344 0.621 -0.561 5.351 1.00 99.99 C ATOM 126 CG GLN A 344 -0.350 0.601 5.100 1.00 99.99 C ATOM 127 CD GLN A 344 0.310 1.984 5.161 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.271 2.652 6.194 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.848 2.419 4.025 1.00 99.99 N ATOM 0 HA GLN A 344 1.832 -0.213 3.578 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.064 -1.397 5.774 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.351 -0.252 6.100 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.811 0.472 4.121 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.151 0.558 5.838 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.851 1.819 3.200 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.257 3.352 3.979 1.00 99.99 H new ATOM 133 N VAL A 345 2.168 -3.300 4.666 1.00 99.99 N ATOM 134 CA VAL A 345 3.082 -4.391 5.077 1.00 99.99 C ATOM 135 C VAL A 345 4.298 -4.540 4.141 1.00 99.99 C ATOM 136 O VAL A 345 5.396 -4.803 4.632 1.00 99.99 O ATOM 137 CB VAL A 345 2.287 -5.714 5.212 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.158 -6.952 5.467 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.300 -5.630 6.379 1.00 99.99 C ATOM 0 H VAL A 345 1.225 -3.636 4.469 1.00 99.99 H new ATOM 0 HA VAL A 345 3.498 -4.130 6.050 1.00 99.99 H new ATOM 0 HB VAL A 345 1.789 -5.831 4.250 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.522 -7.834 5.549 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.855 -7.083 4.640 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.716 -6.820 6.394 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.750 -6.568 6.459 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.846 -5.449 7.305 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.600 -4.813 6.205 1.00 99.99 H new ATOM 141 N ALA A 346 4.080 -4.391 2.833 1.00 99.99 N ATOM 142 CA ALA A 346 5.140 -4.574 1.819 1.00 99.99 C ATOM 143 C ALA A 346 6.378 -3.676 2.033 1.00 99.99 C ATOM 144 O ALA A 346 7.479 -4.156 1.760 1.00 99.99 O ATOM 145 CB ALA A 346 4.561 -4.467 0.402 1.00 99.99 C ATOM 0 H ALA A 346 3.172 -4.142 2.441 1.00 99.99 H new ATOM 0 HA ALA A 346 5.522 -5.586 1.948 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.358 -4.605 -0.328 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.802 -5.236 0.260 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.111 -3.484 0.266 1.00 99.99 H new ATOM 147 N PRO A 347 6.236 -2.415 2.481 1.00 99.99 N ATOM 148 CA PRO A 347 7.373 -1.693 3.087 1.00 99.99 C ATOM 149 C PRO A 347 7.564 -1.887 4.601 1.00 99.99 C ATOM 150 O PRO A 347 8.710 -1.914 5.052 1.00 99.99 O ATOM 151 CB PRO A 347 7.173 -0.224 2.701 1.00 99.99 C ATOM 152 CG PRO A 347 5.659 -0.091 2.560 1.00 99.99 C ATOM 153 CD PRO A 347 5.232 -1.446 1.994 1.00 99.99 C ATOM 0 HA PRO A 347 8.305 -2.106 2.701 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.565 0.448 3.465 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.685 0.019 1.770 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.183 0.111 3.519 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.389 0.726 1.892 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.231 -1.715 2.333 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.204 -1.425 0.905 1.00 99.99 H new ATOM 154 N ALA A 348 6.469 -2.048 5.359 1.00 99.99 N ATOM 155 CA ALA A 348 6.489 -2.209 6.828 1.00 99.99 C ATOM 156 C ALA A 348 5.141 -2.726 7.356 1.00 99.99 C ATOM 157 O ALA A 348 5.135 -3.890 7.810 1.00 99.99 O ATOM 158 CB ALA A 348 6.861 -0.894 7.531 1.00 99.99 C ATOM 159 OXT ALA A 348 4.156 -1.954 7.349 1.00 99.99 O ATOM 0 H ALA A 348 5.528 -2.071 4.966 1.00 99.99 H new ATOM 0 HA ALA A 348 7.254 -2.951 7.056 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.867 -1.047 8.610 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.851 -0.574 7.205 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.130 -0.126 7.277 1.00 99.99 H new