USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 1 SER N :NH3+ 137:sc= 0.343 (180deg=0.0447) USER MOD Single : A 1 SER OG : rot 180:sc= 0.123 USER MOD Single : A 7 GLN : amide:sc= -1.94 K(o=-1.9,f=-2.7) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.929 2.096 -6.011 1.00 0.00 N ATOM 2 CA SER A 1 4.278 3.129 -5.154 1.00 0.00 C ATOM 3 C SER A 1 5.106 3.364 -3.888 1.00 0.00 C ATOM 4 O SER A 1 5.911 2.541 -3.500 1.00 0.00 O ATOM 5 CB SER A 1 2.912 2.544 -4.798 1.00 0.00 C ATOM 6 OG SER A 1 2.318 1.995 -5.966 1.00 0.00 O ATOM 0 H1 SER A 1 4.207 1.443 -6.376 1.00 0.00 H new ATOM 0 H2 SER A 1 5.411 2.559 -6.808 1.00 0.00 H new ATOM 0 H3 SER A 1 5.623 1.565 -5.448 1.00 0.00 H new ATOM 0 HA SER A 1 4.191 4.090 -5.660 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.021 1.773 -4.035 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.270 3.319 -4.379 1.00 0.00 H new ATOM 0 HG SER A 1 1.442 1.617 -5.741 1.00 0.00 H new ATOM 14 N VAL A 2 4.914 4.483 -3.243 1.00 0.00 N ATOM 15 CA VAL A 2 5.689 4.774 -2.002 1.00 0.00 C ATOM 16 C VAL A 2 5.174 3.918 -0.840 1.00 0.00 C ATOM 17 O VAL A 2 5.930 3.485 0.008 1.00 0.00 O ATOM 18 CB VAL A 2 5.458 6.263 -1.727 1.00 0.00 C ATOM 19 CG1 VAL A 2 3.989 6.509 -1.371 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.345 6.710 -0.563 1.00 0.00 C ATOM 0 H VAL A 2 4.254 5.209 -3.522 1.00 0.00 H new ATOM 0 HA VAL A 2 6.749 4.544 -2.114 1.00 0.00 H new ATOM 0 HB VAL A 2 5.709 6.834 -2.621 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.834 7.570 -1.177 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.356 6.196 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.729 5.936 -0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.181 7.770 -0.367 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.095 6.133 0.327 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.392 6.546 -0.819 1.00 0.00 H new ATOM 30 N ALA A 3 3.892 3.672 -0.797 1.00 0.00 N ATOM 31 CA ALA A 3 3.323 2.843 0.306 1.00 0.00 C ATOM 32 C ALA A 3 3.926 1.437 0.278 1.00 0.00 C ATOM 33 O ALA A 3 3.971 0.752 1.281 1.00 0.00 O ATOM 34 CB ALA A 3 1.821 2.787 0.028 1.00 0.00 C ATOM 0 H ALA A 3 3.213 4.010 -1.479 1.00 0.00 H new ATOM 0 HA ALA A 3 3.540 3.262 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.330 2.193 0.799 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.412 3.797 0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.648 2.331 -0.947 1.00 0.00 H new ATOM 40 N GLY A 4 4.391 1.003 -0.864 1.00 0.00 N ATOM 41 CA GLY A 4 4.991 -0.360 -0.957 1.00 0.00 C ATOM 42 C GLY A 4 6.212 -0.442 -0.041 1.00 0.00 C ATOM 43 O GLY A 4 6.446 -1.443 0.607 1.00 0.00 O ATOM 0 H GLY A 4 4.381 1.533 -1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.257 -1.113 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.280 -0.572 -1.986 1.00 0.00 H new ATOM 47 N ARG A 5 6.988 0.606 0.021 1.00 0.00 N ATOM 48 CA ARG A 5 8.192 0.590 0.901 1.00 0.00 C ATOM 49 C ARG A 5 7.998 1.532 2.093 1.00 0.00 C ATOM 50 O ARG A 5 8.827 1.595 2.979 1.00 0.00 O ATOM 51 CB ARG A 5 9.340 1.070 0.016 1.00 0.00 C ATOM 52 CG ARG A 5 9.723 -0.037 -0.967 1.00 0.00 C ATOM 53 CD ARG A 5 8.966 0.162 -2.283 1.00 0.00 C ATOM 54 NE ARG A 5 10.027 0.206 -3.331 1.00 0.00 N ATOM 55 CZ ARG A 5 10.642 -0.890 -3.709 1.00 0.00 C ATOM 56 NH1 ARG A 5 10.339 -2.045 -3.173 1.00 0.00 N ATOM 57 NH2 ARG A 5 11.566 -0.826 -4.628 1.00 0.00 N ATOM 0 H ARG A 5 6.841 1.471 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 5 8.384 -0.401 1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.044 1.967 -0.528 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.199 1.339 0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.798 -0.021 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.485 -1.013 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.266 -0.653 -2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.385 1.084 -2.269 1.00 0.00 H new ATOM 0 HE ARG A 5 10.277 1.098 -3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.618 -2.100 -2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.824 -2.890 -3.475 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.806 0.072 -5.048 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.048 -1.674 -4.926 1.00 0.00 H new ATOM 71 N ALA A 6 6.907 2.259 2.131 1.00 0.00 N ATOM 72 CA ALA A 6 6.667 3.186 3.279 1.00 0.00 C ATOM 73 C ALA A 6 6.792 2.411 4.592 1.00 0.00 C ATOM 74 O ALA A 6 7.301 2.908 5.578 1.00 0.00 O ATOM 75 CB ALA A 6 5.240 3.700 3.089 1.00 0.00 C ATOM 0 H ALA A 6 6.176 2.250 1.420 1.00 0.00 H new ATOM 0 HA ALA A 6 7.384 4.006 3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.991 4.389 3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.164 4.219 2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.546 2.860 3.102 1.00 0.00 H new ATOM 81 N GLN A 7 6.343 1.185 4.597 1.00 0.00 N ATOM 82 CA GLN A 7 6.442 0.351 5.827 1.00 0.00 C ATOM 83 C GLN A 7 7.448 -0.783 5.600 1.00 0.00 C ATOM 84 O GLN A 7 7.973 -1.356 6.534 1.00 0.00 O ATOM 85 CB GLN A 7 5.035 -0.206 6.055 1.00 0.00 C ATOM 86 CG GLN A 7 4.586 -1.003 4.826 1.00 0.00 C ATOM 87 CD GLN A 7 3.403 -1.898 5.204 1.00 0.00 C ATOM 88 OE1 GLN A 7 3.586 -3.037 5.588 1.00 0.00 O ATOM 89 NE2 GLN A 7 2.189 -1.428 5.111 1.00 0.00 N ATOM 0 H GLN A 7 5.910 0.724 3.797 1.00 0.00 H new ATOM 0 HA GLN A 7 6.787 0.920 6.690 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.026 -0.846 6.938 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.338 0.610 6.245 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.300 -0.324 4.023 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.410 -1.610 4.452 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.035 -0.472 4.789 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.394 -2.016 5.360 1.00 0.00 H new ATOM 98 N GLY A 8 7.721 -1.107 4.360 1.00 0.00 N ATOM 99 CA GLY A 8 8.694 -2.198 4.067 1.00 0.00 C ATOM 100 C GLY A 8 7.934 -3.474 3.707 1.00 0.00 C ATOM 101 O GLY A 8 8.197 -4.535 4.240 1.00 0.00 O ATOM 0 H GLY A 8 7.310 -0.661 3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.347 -1.906 3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.332 -2.374 4.933 1.00 0.00 H new ATOM 105 N MET A 9 6.995 -3.379 2.805 1.00 0.00 N ATOM 106 CA MET A 9 6.216 -4.588 2.407 1.00 0.00 C ATOM 107 C MET A 9 6.341 -4.827 0.899 1.00 0.00 C ATOM 108 O MET A 9 7.222 -4.294 0.255 1.00 0.00 O ATOM 109 CB MET A 9 4.766 -4.273 2.786 1.00 0.00 C ATOM 110 CG MET A 9 4.300 -3.014 2.050 1.00 0.00 C ATOM 111 SD MET A 9 2.514 -2.814 2.268 1.00 0.00 S ATOM 112 CE MET A 9 2.019 -3.335 0.608 1.00 0.00 C ATOM 0 H MET A 9 6.733 -2.517 2.326 1.00 0.00 H new ATOM 0 HA MET A 9 6.576 -5.491 2.901 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.122 -5.115 2.530 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.685 -4.127 3.863 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.824 -2.140 2.435 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.542 -3.089 0.990 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.934 -3.287 0.520 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.472 -2.674 -0.131 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.352 -4.358 0.433 1.00 0.00 H new HETATM 122 N NH2 A 10 5.486 -5.616 0.307 1.00 0.00 N TER 125 NH2 A 10