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+ 133:sc= 0.327 (180deg=0.0495) USER MOD Single : A 1 SER OG : rot 180:sc= 0.109 USER MOD Single : A 7 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.51) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.889 1.473 -5.344 1.00 0.00 N ATOM 2 CA SER A 1 5.103 2.928 -5.095 1.00 0.00 C ATOM 3 C SER A 1 5.702 3.145 -3.703 1.00 0.00 C ATOM 4 O SER A 1 6.014 2.204 -2.998 1.00 0.00 O ATOM 5 CB SER A 1 3.713 3.554 -5.183 1.00 0.00 C ATOM 6 OG SER A 1 3.030 3.024 -6.311 1.00 0.00 O ATOM 0 H1 SER A 1 3.936 1.324 -5.733 1.00 0.00 H new ATOM 0 H2 SER A 1 5.598 1.129 -6.023 1.00 0.00 H new ATOM 0 H3 SER A 1 4.984 0.950 -4.450 1.00 0.00 H new ATOM 0 HA SER A 1 5.796 3.371 -5.811 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.150 3.348 -4.273 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.794 4.638 -5.269 1.00 0.00 H new ATOM 0 HG SER A 1 2.137 3.423 -6.369 1.00 0.00 H new ATOM 14 N VAL A 2 5.865 4.378 -3.302 1.00 0.00 N ATOM 15 CA VAL A 2 6.445 4.659 -1.955 1.00 0.00 C ATOM 16 C VAL A 2 5.573 4.033 -0.861 1.00 0.00 C ATOM 17 O VAL A 2 6.067 3.558 0.142 1.00 0.00 O ATOM 18 CB VAL A 2 6.455 6.185 -1.835 1.00 0.00 C ATOM 19 CG1 VAL A 2 5.023 6.722 -1.924 1.00 0.00 C ATOM 20 CG2 VAL A 2 7.066 6.587 -0.490 1.00 0.00 C ATOM 0 H VAL A 2 5.621 5.204 -3.849 1.00 0.00 H new ATOM 0 HA VAL A 2 7.444 4.238 -1.840 1.00 0.00 H new ATOM 0 HB VAL A 2 7.048 6.605 -2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.036 7.809 -1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.587 6.439 -2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.426 6.301 -1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.073 7.674 -0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.473 6.163 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.087 6.211 -0.427 1.00 0.00 H new ATOM 30 N ALA A 3 4.280 4.031 -1.049 1.00 0.00 N ATOM 31 CA ALA A 3 3.375 3.435 -0.021 1.00 0.00 C ATOM 32 C ALA A 3 3.727 1.962 0.204 1.00 0.00 C ATOM 33 O ALA A 3 3.459 1.404 1.250 1.00 0.00 O ATOM 34 CB ALA A 3 1.969 3.565 -0.606 1.00 0.00 C ATOM 0 H ALA A 3 3.811 4.416 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 3 3.463 3.934 0.944 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.244 3.148 0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.743 4.617 -0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.916 3.023 -1.550 1.00 0.00 H new ATOM 40 N GLY A 4 4.328 1.329 -0.768 1.00 0.00 N ATOM 41 CA GLY A 4 4.699 -0.106 -0.611 1.00 0.00 C ATOM 42 C GLY A 4 5.923 -0.219 0.299 1.00 0.00 C ATOM 43 O GLY A 4 6.050 -1.149 1.070 1.00 0.00 O ATOM 0 H GLY A 4 4.578 1.745 -1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.864 -0.664 -0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.915 -0.546 -1.585 1.00 0.00 H new ATOM 47 N ARG A 5 6.823 0.723 0.215 1.00 0.00 N ATOM 48 CA ARG A 5 8.040 0.671 1.077 1.00 0.00 C ATOM 49 C ARG A 5 7.826 1.487 2.357 1.00 0.00 C ATOM 50 O ARG A 5 8.640 1.456 3.260 1.00 0.00 O ATOM 51 CB ARG A 5 9.155 1.284 0.231 1.00 0.00 C ATOM 52 CG ARG A 5 9.531 0.320 -0.898 1.00 0.00 C ATOM 53 CD ARG A 5 9.856 1.114 -2.166 1.00 0.00 C ATOM 54 NE ARG A 5 11.262 0.740 -2.502 1.00 0.00 N ATOM 55 CZ ARG A 5 11.537 -0.432 -3.020 1.00 0.00 C ATOM 56 NH1 ARG A 5 10.588 -1.302 -3.251 1.00 0.00 N ATOM 57 NH2 ARG A 5 12.774 -0.734 -3.308 1.00 0.00 N ATOM 0 H ARG A 5 6.769 1.526 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 5 8.277 -0.346 1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.828 2.237 -0.185 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.026 1.490 0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.391 -0.282 -0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.709 -0.370 -1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.174 0.859 -2.978 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.762 2.187 -1.996 1.00 0.00 H new ATOM 0 HE ARG A 5 12.016 1.404 -2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.620 -1.072 -3.028 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.816 -2.211 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.518 -0.060 -3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.996 -1.644 -3.711 1.00 0.00 H new ATOM 71 N ALA A 6 6.738 2.212 2.449 1.00 0.00 N ATOM 72 CA ALA A 6 6.478 3.022 3.678 1.00 0.00 C ATOM 73 C ALA A 6 6.589 2.132 4.919 1.00 0.00 C ATOM 74 O ALA A 6 7.055 2.553 5.960 1.00 0.00 O ATOM 75 CB ALA A 6 5.050 3.545 3.518 1.00 0.00 C ATOM 0 H ALA A 6 6.020 2.277 1.727 1.00 0.00 H new ATOM 0 HA ALA A 6 7.194 3.835 3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.785 4.151 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.984 4.153 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.361 2.704 3.439 1.00 0.00 H new ATOM 81 N GLN A 7 6.174 0.899 4.805 1.00 0.00 N ATOM 82 CA GLN A 7 6.264 -0.033 5.964 1.00 0.00 C ATOM 83 C GLN A 7 7.394 -1.043 5.733 1.00 0.00 C ATOM 84 O GLN A 7 7.899 -1.647 6.660 1.00 0.00 O ATOM 85 CB GLN A 7 4.906 -0.741 6.017 1.00 0.00 C ATOM 86 CG GLN A 7 4.672 -1.523 4.718 1.00 0.00 C ATOM 87 CD GLN A 7 3.369 -1.057 4.064 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.326 -1.063 4.689 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.384 -0.653 2.824 1.00 0.00 N ATOM 0 H GLN A 7 5.776 0.497 3.957 1.00 0.00 H new ATOM 0 HA GLN A 7 6.483 0.484 6.898 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.873 -1.418 6.870 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.110 -0.010 6.159 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.508 -1.371 4.035 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.623 -2.591 4.929 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.259 -0.648 2.300 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.521 -0.342 2.378 1.00 0.00 H new ATOM 98 N GLY A 8 7.793 -1.227 4.502 1.00 0.00 N ATOM 99 CA GLY A 8 8.889 -2.192 4.204 1.00 0.00 C ATOM 100 C GLY A 8 8.286 -3.540 3.807 1.00 0.00 C ATOM 101 O GLY A 8 8.638 -4.571 4.347 1.00 0.00 O ATOM 0 H GLY A 8 7.405 -0.749 3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.515 -1.810 3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.531 -2.311 5.077 1.00 0.00 H new ATOM 105 N MET A 9 7.378 -3.538 2.868 1.00 0.00 N ATOM 106 CA MET A 9 6.746 -4.818 2.433 1.00 0.00 C ATOM 107 C MET A 9 7.685 -5.577 1.491 1.00 0.00 C ATOM 108 O MET A 9 7.707 -6.791 1.478 1.00 0.00 O ATOM 109 CB MET A 9 5.471 -4.403 1.699 1.00 0.00 C ATOM 110 CG MET A 9 4.264 -4.583 2.622 1.00 0.00 C ATOM 111 SD MET A 9 2.738 -4.413 1.663 1.00 0.00 S ATOM 112 CE MET A 9 2.600 -6.143 1.147 1.00 0.00 C ATOM 0 H MET A 9 7.046 -2.704 2.383 1.00 0.00 H new ATOM 0 HA MET A 9 6.534 -5.480 3.273 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.545 -3.363 1.380 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.346 -5.005 0.799 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.300 -5.563 3.098 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.289 -3.841 3.420 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.709 -6.269 0.532 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.482 -6.422 0.570 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.526 -6.781 2.028 1.00 0.00 H new HETATM 122 N NH2 A 10 8.469 -4.904 0.693 1.00 0.00 N TER 125 NH2 A 10