USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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 Set 1.1: A 7 GLN : amide:sc= -3.43 K(o=-4.4,f=-8.4!) USER MOD Set 1.2: A 9 MET CE :methyl -104:sc= -0.941 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -119:sc= 0.124 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.327 2.518 -6.842 1.00 0.00 N ATOM 2 CA SER A 1 3.962 3.490 -5.773 1.00 0.00 C ATOM 3 C SER A 1 5.046 3.519 -4.690 1.00 0.00 C ATOM 4 O SER A 1 6.016 2.789 -4.753 1.00 0.00 O ATOM 5 CB SER A 1 2.645 2.969 -5.198 1.00 0.00 C ATOM 6 OG SER A 1 2.849 1.670 -4.660 1.00 0.00 O ATOM 0 H1 SER A 1 4.420 3.018 -7.749 1.00 0.00 H new ATOM 0 H2 SER A 1 5.231 2.063 -6.604 1.00 0.00 H new ATOM 0 H3 SER A 1 3.585 1.793 -6.920 1.00 0.00 H new ATOM 0 HA SER A 1 3.867 4.507 -6.154 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.281 3.643 -4.423 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.882 2.937 -5.976 1.00 0.00 H new ATOM 0 HG SER A 1 2.007 1.334 -4.289 1.00 0.00 H new ATOM 14 N VAL A 2 4.888 4.358 -3.702 1.00 0.00 N ATOM 15 CA VAL A 2 5.909 4.436 -2.616 1.00 0.00 C ATOM 16 C VAL A 2 5.336 3.887 -1.306 1.00 0.00 C ATOM 17 O VAL A 2 6.066 3.484 -0.421 1.00 0.00 O ATOM 18 CB VAL A 2 6.231 5.923 -2.480 1.00 0.00 C ATOM 19 CG1 VAL A 2 7.264 6.122 -1.367 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.801 6.439 -3.802 1.00 0.00 C ATOM 0 H VAL A 2 4.096 4.993 -3.599 1.00 0.00 H new ATOM 0 HA VAL A 2 6.797 3.846 -2.843 1.00 0.00 H new ATOM 0 HB VAL A 2 5.323 6.473 -2.234 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.494 7.183 -1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.860 5.750 -0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.174 5.575 -1.613 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.032 7.500 -3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.710 5.889 -4.045 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.067 6.296 -4.595 1.00 0.00 H new ATOM 30 N ALA A 3 4.036 3.866 -1.177 1.00 0.00 N ATOM 31 CA ALA A 3 3.419 3.338 0.075 1.00 0.00 C ATOM 32 C ALA A 3 3.813 1.872 0.288 1.00 0.00 C ATOM 33 O ALA A 3 3.648 1.327 1.362 1.00 0.00 O ATOM 34 CB ALA A 3 1.911 3.462 -0.141 1.00 0.00 C ATOM 0 H ALA A 3 3.376 4.191 -1.883 1.00 0.00 H new ATOM 0 HA ALA A 3 3.751 3.885 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.386 3.092 0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.652 4.508 -0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.619 2.874 -1.011 1.00 0.00 H new ATOM 40 N GLY A 4 4.332 1.229 -0.727 1.00 0.00 N ATOM 41 CA GLY A 4 4.731 -0.200 -0.578 1.00 0.00 C ATOM 42 C GLY A 4 5.961 -0.295 0.326 1.00 0.00 C ATOM 43 O GLY A 4 6.128 -1.247 1.063 1.00 0.00 O ATOM 0 H GLY A 4 4.496 1.632 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.909 -0.776 -0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.950 -0.631 -1.555 1.00 0.00 H new ATOM 47 N ARG A 5 6.821 0.687 0.277 1.00 0.00 N ATOM 48 CA ARG A 5 8.040 0.653 1.136 1.00 0.00 C ATOM 49 C ARG A 5 7.832 1.500 2.398 1.00 0.00 C ATOM 50 O ARG A 5 8.680 1.542 3.268 1.00 0.00 O ATOM 51 CB ARG A 5 9.155 1.242 0.275 1.00 0.00 C ATOM 52 CG ARG A 5 9.598 0.212 -0.765 1.00 0.00 C ATOM 53 CD ARG A 5 11.017 0.538 -1.237 1.00 0.00 C ATOM 54 NE ARG A 5 11.910 -0.313 -0.398 1.00 0.00 N ATOM 55 CZ ARG A 5 13.202 -0.094 -0.364 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.736 0.873 -1.066 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.966 -0.850 0.378 1.00 0.00 N ATOM 0 H ARG A 5 6.732 1.510 -0.319 1.00 0.00 H new ATOM 0 HA ARG A 5 8.274 -0.358 1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.806 2.147 -0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.000 1.528 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.568 -0.790 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.912 0.217 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.141 0.315 -2.297 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.243 1.596 -1.105 1.00 0.00 H new ATOM 0 HE ARG A 5 11.512 -1.072 0.154 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.145 1.467 -1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.743 1.033 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.557 -1.606 0.927 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.972 -0.684 0.409 1.00 0.00 H new ATOM 71 N ALA A 6 6.711 2.170 2.511 1.00 0.00 N ATOM 72 CA ALA A 6 6.458 3.005 3.725 1.00 0.00 C ATOM 73 C ALA A 6 6.663 2.160 4.984 1.00 0.00 C ATOM 74 O ALA A 6 7.149 2.632 5.993 1.00 0.00 O ATOM 75 CB ALA A 6 4.998 3.449 3.607 1.00 0.00 C ATOM 0 H ALA A 6 5.963 2.175 1.817 1.00 0.00 H new ATOM 0 HA ALA A 6 7.134 3.857 3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.736 4.068 4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.865 4.024 2.690 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.352 2.572 3.582 1.00 0.00 H new ATOM 81 N GLN A 7 6.305 0.906 4.921 1.00 0.00 N ATOM 82 CA GLN A 7 6.488 0.010 6.099 1.00 0.00 C ATOM 83 C GLN A 7 7.577 -1.025 5.799 1.00 0.00 C ATOM 84 O GLN A 7 8.164 -1.598 6.695 1.00 0.00 O ATOM 85 CB GLN A 7 5.131 -0.671 6.302 1.00 0.00 C ATOM 86 CG GLN A 7 4.735 -1.430 5.031 1.00 0.00 C ATOM 87 CD GLN A 7 3.601 -2.405 5.352 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.555 -2.362 4.735 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.765 -3.289 6.298 1.00 0.00 N ATOM 0 H GLN A 7 5.892 0.462 4.101 1.00 0.00 H new ATOM 0 HA GLN A 7 6.799 0.553 6.991 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.182 -1.359 7.146 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.373 0.074 6.543 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.418 -0.728 4.259 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.594 -1.972 4.636 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.643 -3.325 6.816 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.015 -3.944 6.520 1.00 0.00 H new ATOM 98 N GLY A 8 7.850 -1.265 4.542 1.00 0.00 N ATOM 99 CA GLY A 8 8.901 -2.258 4.179 1.00 0.00 C ATOM 100 C GLY A 8 8.239 -3.571 3.760 1.00 0.00 C ATOM 101 O GLY A 8 8.593 -4.634 4.229 1.00 0.00 O ATOM 0 H GLY A 8 7.389 -0.815 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.515 -1.872 3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.565 -2.427 5.027 1.00 0.00 H new ATOM 105 N MET A 9 7.275 -3.503 2.879 1.00 0.00 N ATOM 106 CA MET A 9 6.584 -4.747 2.426 1.00 0.00 C ATOM 107 C MET A 9 7.501 -5.555 1.504 1.00 0.00 C ATOM 108 O MET A 9 7.587 -5.289 0.322 1.00 0.00 O ATOM 109 CB MET A 9 5.349 -4.261 1.665 1.00 0.00 C ATOM 110 CG MET A 9 4.460 -3.442 2.602 1.00 0.00 C ATOM 111 SD MET A 9 2.831 -3.219 1.845 1.00 0.00 S ATOM 112 CE MET A 9 1.937 -4.413 2.869 1.00 0.00 C ATOM 0 H MET A 9 6.936 -2.640 2.454 1.00 0.00 H new ATOM 0 HA MET A 9 6.318 -5.398 3.259 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.651 -3.655 0.811 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.793 -5.112 1.271 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.361 -3.949 3.562 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.917 -2.472 2.799 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.755 -5.321 2.294 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.532 -4.654 3.750 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.985 -3.984 3.181 1.00 0.00 H new HETATM 122 N NH2 A 10 8.195 -6.542 2.001 1.00 0.00 N TER 125 NH2 A 10