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= -1.12 X(o=-1.3,f=-1.1) USER MOD Set 1.2: A 9 MET CE :methyl -153:sc= -0.169 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -133:sc= 0.13 (180deg=0.00941) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0364 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.211 0.570 -4.929 1.00 0.00 N ATOM 2 CA SER A 1 5.869 2.021 -4.941 1.00 0.00 C ATOM 3 C SER A 1 6.194 2.653 -3.585 1.00 0.00 C ATOM 4 O SER A 1 6.565 1.974 -2.647 1.00 0.00 O ATOM 5 CB SER A 1 4.366 2.072 -5.210 1.00 0.00 C ATOM 6 OG SER A 1 3.684 1.350 -4.193 1.00 0.00 O ATOM 0 H1 SER A 1 6.744 0.332 -5.790 1.00 0.00 H new ATOM 0 H2 SER A 1 6.791 0.357 -4.092 1.00 0.00 H new ATOM 0 H3 SER A 1 5.337 0.008 -4.897 1.00 0.00 H new ATOM 0 HA SER A 1 6.436 2.572 -5.691 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.023 3.106 -5.230 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.145 1.643 -6.187 1.00 0.00 H new ATOM 0 HG SER A 1 2.719 1.381 -4.361 1.00 0.00 H new ATOM 14 N VAL A 2 6.058 3.948 -3.475 1.00 0.00 N ATOM 15 CA VAL A 2 6.360 4.625 -2.179 1.00 0.00 C ATOM 16 C VAL A 2 5.448 4.084 -1.073 1.00 0.00 C ATOM 17 O VAL A 2 5.863 3.908 0.056 1.00 0.00 O ATOM 18 CB VAL A 2 6.086 6.111 -2.431 1.00 0.00 C ATOM 19 CG1 VAL A 2 4.615 6.313 -2.803 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.403 6.909 -1.164 1.00 0.00 C ATOM 0 H VAL A 2 5.751 4.566 -4.226 1.00 0.00 H new ATOM 0 HA VAL A 2 7.386 4.453 -1.853 1.00 0.00 H new ATOM 0 HB VAL A 2 6.715 6.458 -3.251 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.427 7.372 -2.981 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.387 5.747 -3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.982 5.964 -1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.208 7.967 -1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.775 6.557 -0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.452 6.772 -0.901 1.00 0.00 H new ATOM 30 N ALA A 3 4.210 3.818 -1.392 1.00 0.00 N ATOM 31 CA ALA A 3 3.271 3.285 -0.362 1.00 0.00 C ATOM 32 C ALA A 3 3.585 1.816 -0.063 1.00 0.00 C ATOM 33 O ALA A 3 3.135 1.267 0.924 1.00 0.00 O ATOM 34 CB ALA A 3 1.882 3.419 -0.986 1.00 0.00 C ATOM 0 H ALA A 3 3.808 3.946 -2.321 1.00 0.00 H new ATOM 0 HA ALA A 3 3.349 3.823 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.132 3.047 -0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.682 4.467 -1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.840 2.839 -1.908 1.00 0.00 H new ATOM 40 N GLY A 4 4.353 1.176 -0.906 1.00 0.00 N ATOM 41 CA GLY A 4 4.694 -0.255 -0.666 1.00 0.00 C ATOM 42 C GLY A 4 5.922 -0.343 0.240 1.00 0.00 C ATOM 43 O GLY A 4 6.095 -1.297 0.974 1.00 0.00 O ATOM 0 H GLY A 4 4.758 1.583 -1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.851 -0.768 -0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.892 -0.756 -1.613 1.00 0.00 H new ATOM 47 N ARG A 5 6.775 0.644 0.197 1.00 0.00 N ATOM 48 CA ARG A 5 7.991 0.616 1.059 1.00 0.00 C ATOM 49 C ARG A 5 7.787 1.481 2.308 1.00 0.00 C ATOM 50 O ARG A 5 8.611 1.489 3.202 1.00 0.00 O ATOM 51 CB ARG A 5 9.111 1.184 0.188 1.00 0.00 C ATOM 52 CG ARG A 5 10.461 0.935 0.860 1.00 0.00 C ATOM 53 CD ARG A 5 11.532 1.805 0.193 1.00 0.00 C ATOM 54 NE ARG A 5 12.632 0.860 -0.159 1.00 0.00 N ATOM 55 CZ ARG A 5 13.424 0.378 0.768 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.262 0.707 2.025 1.00 0.00 N ATOM 57 NH2 ARG A 5 14.383 -0.441 0.434 1.00 0.00 N ATOM 0 H ARG A 5 6.683 1.468 -0.397 1.00 0.00 H new ATOM 0 HA ARG A 5 8.219 -0.390 1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.092 0.717 -0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.961 2.253 0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.398 1.168 1.923 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.731 -0.118 0.779 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.140 2.303 -0.694 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.883 2.586 0.868 1.00 0.00 H new ATOM 0 HE ARG A 5 12.769 0.586 -1.132 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.513 1.345 2.293 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.885 0.325 2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.513 -0.703 -0.543 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.003 -0.820 1.150 1.00 0.00 H new ATOM 71 N ALA A 6 6.692 2.203 2.387 1.00 0.00 N ATOM 72 CA ALA A 6 6.442 3.052 3.592 1.00 0.00 C ATOM 73 C ALA A 6 6.627 2.208 4.855 1.00 0.00 C ATOM 74 O ALA A 6 7.075 2.683 5.880 1.00 0.00 O ATOM 75 CB ALA A 6 4.991 3.517 3.463 1.00 0.00 C ATOM 0 H ALA A 6 5.966 2.239 1.672 1.00 0.00 H new ATOM 0 HA ALA A 6 7.127 3.897 3.659 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.734 4.147 4.314 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.872 4.086 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.331 2.649 3.441 1.00 0.00 H new ATOM 81 N GLN A 7 6.302 0.948 4.769 1.00 0.00 N ATOM 82 CA GLN A 7 6.469 0.039 5.938 1.00 0.00 C ATOM 83 C GLN A 7 7.546 -1.007 5.624 1.00 0.00 C ATOM 84 O GLN A 7 8.062 -1.664 6.507 1.00 0.00 O ATOM 85 CB GLN A 7 5.104 -0.627 6.131 1.00 0.00 C ATOM 86 CG GLN A 7 4.687 -1.343 4.842 1.00 0.00 C ATOM 87 CD GLN A 7 3.689 -2.453 5.173 1.00 0.00 C ATOM 88 OE1 GLN A 7 4.054 -3.468 5.733 1.00 0.00 O ATOM 89 NE2 GLN A 7 2.434 -2.303 4.850 1.00 0.00 N ATOM 0 H GLN A 7 5.924 0.505 3.931 1.00 0.00 H new ATOM 0 HA GLN A 7 6.783 0.568 6.838 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.150 -1.340 6.955 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.359 0.122 6.399 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.239 -0.632 4.148 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.563 -1.763 4.347 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.127 -1.452 4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.760 -3.037 5.067 1.00 0.00 H new ATOM 98 N GLY A 8 7.887 -1.162 4.370 1.00 0.00 N ATOM 99 CA GLY A 8 8.929 -2.158 3.990 1.00 0.00 C ATOM 100 C GLY A 8 8.273 -3.524 3.787 1.00 0.00 C ATOM 101 O GLY A 8 8.665 -4.508 4.386 1.00 0.00 O ATOM 0 H GLY A 8 7.486 -0.639 3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.432 -1.844 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.690 -2.219 4.768 1.00 0.00 H new ATOM 105 N MET A 9 7.275 -3.592 2.946 1.00 0.00 N ATOM 106 CA MET A 9 6.587 -4.895 2.699 1.00 0.00 C ATOM 107 C MET A 9 7.591 -5.939 2.200 1.00 0.00 C ATOM 108 O MET A 9 8.678 -5.605 1.771 1.00 0.00 O ATOM 109 CB MET A 9 5.544 -4.597 1.622 1.00 0.00 C ATOM 110 CG MET A 9 4.332 -3.914 2.258 1.00 0.00 C ATOM 111 SD MET A 9 3.334 -3.130 0.967 1.00 0.00 S ATOM 112 CE MET A 9 1.710 -3.563 1.638 1.00 0.00 C ATOM 0 H MET A 9 6.906 -2.801 2.418 1.00 0.00 H new ATOM 0 HA MET A 9 6.133 -5.299 3.604 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.974 -3.955 0.853 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.238 -5.521 1.132 1.00 0.00 H new ATOM 0 HG2 MET A 9 3.733 -4.645 2.802 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.660 -3.168 2.982 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.984 -3.620 0.827 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.769 -4.529 2.140 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.397 -2.802 2.352 1.00 0.00 H new HETATM 122 N NH2 A 10 7.268 -7.203 2.237 1.00 0.00 N TER 125 NH2 A 10