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+ 156:sc= 0.198 (180deg=0.0239) USER MOD Single : A 1 SER OG : rot 180:sc= 0.101 USER MOD Single : A 7 GLN : amide:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.963 1.756 -5.969 1.00 0.00 N ATOM 2 CA SER A 1 4.180 2.711 -5.133 1.00 0.00 C ATOM 3 C SER A 1 5.000 3.143 -3.913 1.00 0.00 C ATOM 4 O SER A 1 5.735 2.362 -3.340 1.00 0.00 O ATOM 5 CB SER A 1 2.939 1.933 -4.698 1.00 0.00 C ATOM 6 OG SER A 1 2.335 1.340 -5.840 1.00 0.00 O ATOM 0 H1 SER A 1 4.312 1.171 -6.530 1.00 0.00 H new ATOM 0 H2 SER A 1 5.589 2.286 -6.608 1.00 0.00 H new ATOM 0 H3 SER A 1 5.535 1.144 -5.353 1.00 0.00 H new ATOM 0 HA SER A 1 3.920 3.619 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.212 1.164 -3.976 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.233 2.599 -4.203 1.00 0.00 H new ATOM 0 HG SER A 1 1.539 0.838 -5.566 1.00 0.00 H new ATOM 14 N VAL A 2 4.878 4.380 -3.514 1.00 0.00 N ATOM 15 CA VAL A 2 5.650 4.867 -2.332 1.00 0.00 C ATOM 16 C VAL A 2 5.237 4.092 -1.079 1.00 0.00 C ATOM 17 O VAL A 2 6.067 3.626 -0.323 1.00 0.00 O ATOM 18 CB VAL A 2 5.279 6.344 -2.195 1.00 0.00 C ATOM 19 CG1 VAL A 2 5.982 6.939 -0.973 1.00 0.00 C ATOM 20 CG2 VAL A 2 5.721 7.093 -3.454 1.00 0.00 C ATOM 0 H VAL A 2 4.277 5.076 -3.955 1.00 0.00 H new ATOM 0 HA VAL A 2 6.724 4.728 -2.454 1.00 0.00 H new ATOM 0 HB VAL A 2 4.200 6.439 -2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.716 7.992 -0.877 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.670 6.403 -0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.061 6.847 -1.093 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.459 8.147 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.800 6.997 -3.575 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.220 6.669 -4.324 1.00 0.00 H new ATOM 30 N ALA A 3 3.957 3.949 -0.856 1.00 0.00 N ATOM 31 CA ALA A 3 3.487 3.200 0.347 1.00 0.00 C ATOM 32 C ALA A 3 3.997 1.755 0.307 1.00 0.00 C ATOM 33 O ALA A 3 3.971 1.054 1.299 1.00 0.00 O ATOM 34 CB ALA A 3 1.960 3.231 0.262 1.00 0.00 C ATOM 0 H ALA A 3 3.217 4.318 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 3 3.854 3.640 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.537 2.699 1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.616 4.265 0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.637 2.751 -0.662 1.00 0.00 H new ATOM 40 N GLY A 4 4.459 1.305 -0.830 1.00 0.00 N ATOM 41 CA GLY A 4 4.968 -0.094 -0.929 1.00 0.00 C ATOM 42 C GLY A 4 6.167 -0.270 0.003 1.00 0.00 C ATOM 43 O GLY A 4 6.351 -1.312 0.600 1.00 0.00 O ATOM 0 H GLY A 4 4.506 1.846 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.180 -0.798 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.258 -0.315 -1.956 1.00 0.00 H new ATOM 47 N ARG A 5 6.983 0.742 0.134 1.00 0.00 N ATOM 48 CA ARG A 5 8.168 0.630 1.032 1.00 0.00 C ATOM 49 C ARG A 5 7.982 1.501 2.278 1.00 0.00 C ATOM 50 O ARG A 5 8.763 1.436 3.207 1.00 0.00 O ATOM 51 CB ARG A 5 9.350 1.126 0.201 1.00 0.00 C ATOM 52 CG ARG A 5 9.892 -0.025 -0.649 1.00 0.00 C ATOM 53 CD ARG A 5 11.394 0.169 -0.880 1.00 0.00 C ATOM 54 NE ARG A 5 11.550 0.248 -2.361 1.00 0.00 N ATOM 55 CZ ARG A 5 11.499 -0.836 -3.100 1.00 0.00 C ATOM 56 NH1 ARG A 5 11.302 -2.010 -2.558 1.00 0.00 N ATOM 57 NH2 ARG A 5 11.643 -0.740 -4.394 1.00 0.00 N ATOM 0 H ARG A 5 6.880 1.639 -0.341 1.00 0.00 H new ATOM 0 HA ARG A 5 8.318 -0.391 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.038 1.950 -0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.133 1.510 0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.711 -0.976 -0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.369 -0.062 -1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.754 1.077 -0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.967 -0.661 -0.466 1.00 0.00 H new ATOM 0 HE ARG A 5 11.698 1.154 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.186 -2.092 -1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.265 -2.843 -3.145 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.794 0.173 -4.824 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.605 -1.578 -4.975 1.00 0.00 H new ATOM 71 N ALA A 6 6.950 2.310 2.314 1.00 0.00 N ATOM 72 CA ALA A 6 6.718 3.173 3.513 1.00 0.00 C ATOM 73 C ALA A 6 6.731 2.306 4.774 1.00 0.00 C ATOM 74 O ALA A 6 7.166 2.723 5.829 1.00 0.00 O ATOM 75 CB ALA A 6 5.336 3.793 3.301 1.00 0.00 C ATOM 0 H ALA A 6 6.262 2.409 1.568 1.00 0.00 H new ATOM 0 HA ALA A 6 7.485 3.938 3.634 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.095 4.442 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.337 4.378 2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.590 3.002 3.227 1.00 0.00 H new ATOM 81 N GLN A 7 6.272 1.090 4.655 1.00 0.00 N ATOM 82 CA GLN A 7 6.265 0.167 5.823 1.00 0.00 C ATOM 83 C GLN A 7 7.328 -0.916 5.618 1.00 0.00 C ATOM 84 O GLN A 7 7.852 -1.474 6.563 1.00 0.00 O ATOM 85 CB GLN A 7 4.864 -0.446 5.841 1.00 0.00 C ATOM 86 CG GLN A 7 4.736 -1.409 7.027 1.00 0.00 C ATOM 87 CD GLN A 7 3.730 -0.851 8.035 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.788 -1.523 8.405 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.890 0.358 8.499 1.00 0.00 N ATOM 0 H GLN A 7 5.899 0.695 3.792 1.00 0.00 H new ATOM 0 HA GLN A 7 6.490 0.673 6.762 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.113 0.341 5.916 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.677 -0.977 4.907 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.411 -2.390 6.679 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.707 -1.545 7.504 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.681 0.923 8.189 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.224 0.738 9.172 1.00 0.00 H new ATOM 98 N GLY A 8 7.650 -1.211 4.385 1.00 0.00 N ATOM 99 CA GLY A 8 8.680 -2.252 4.105 1.00 0.00 C ATOM 100 C GLY A 8 7.994 -3.544 3.662 1.00 0.00 C ATOM 101 O GLY A 8 8.284 -4.615 4.159 1.00 0.00 O ATOM 0 H GLY A 8 7.242 -0.774 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.361 -1.905 3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.280 -2.434 4.997 1.00 0.00 H new ATOM 105 N MET A 9 7.084 -3.452 2.729 1.00 0.00 N ATOM 106 CA MET A 9 6.377 -4.675 2.248 1.00 0.00 C ATOM 107 C MET A 9 6.691 -4.920 0.770 1.00 0.00 C ATOM 108 O MET A 9 6.628 -6.036 0.296 1.00 0.00 O ATOM 109 CB MET A 9 4.889 -4.372 2.436 1.00 0.00 C ATOM 110 CG MET A 9 4.408 -4.974 3.758 1.00 0.00 C ATOM 111 SD MET A 9 3.958 -6.708 3.502 1.00 0.00 S ATOM 112 CE MET A 9 4.992 -7.410 4.810 1.00 0.00 C ATOM 0 H MET A 9 6.799 -2.582 2.279 1.00 0.00 H new ATOM 0 HA MET A 9 6.683 -5.569 2.791 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.723 -3.295 2.433 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.315 -4.785 1.606 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.192 -4.898 4.511 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.550 -4.416 4.133 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.867 -8.493 4.831 1.00 0.00 H new ATOM 0 HE2 MET A 9 6.037 -7.169 4.616 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.696 -6.992 5.772 1.00 0.00 H new HETATM 122 N NH2 A 10 7.032 -3.911 0.015 1.00 0.00 N TER 125 NH2 A 10