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+ -134:sc= 0.261 (180deg=0.0541) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0969 USER MOD Single : A 7 GLN : amide:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.922 0.621 -5.120 1.00 0.00 N ATOM 2 CA SER A 1 4.164 2.088 -5.239 1.00 0.00 C ATOM 3 C SER A 1 5.060 2.569 -4.094 1.00 0.00 C ATOM 4 O SER A 1 5.594 1.781 -3.338 1.00 0.00 O ATOM 5 CB SER A 1 2.781 2.727 -5.143 1.00 0.00 C ATOM 6 OG SER A 1 2.094 2.193 -4.018 1.00 0.00 O ATOM 0 H1 SER A 1 4.053 0.171 -6.048 1.00 0.00 H new ATOM 0 H2 SER A 1 4.594 0.212 -4.439 1.00 0.00 H new ATOM 0 H3 SER A 1 2.950 0.455 -4.789 1.00 0.00 H new ATOM 0 HA SER A 1 4.669 2.350 -6.169 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.873 3.809 -5.047 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.215 2.535 -6.054 1.00 0.00 H new ATOM 0 HG SER A 1 1.206 2.602 -3.952 1.00 0.00 H new ATOM 14 N VAL A 2 5.225 3.859 -3.959 1.00 0.00 N ATOM 15 CA VAL A 2 6.087 4.394 -2.863 1.00 0.00 C ATOM 16 C VAL A 2 5.538 3.962 -1.499 1.00 0.00 C ATOM 17 O VAL A 2 6.284 3.695 -0.576 1.00 0.00 O ATOM 18 CB VAL A 2 6.026 5.916 -3.015 1.00 0.00 C ATOM 19 CG1 VAL A 2 4.584 6.400 -2.844 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.912 6.570 -1.950 1.00 0.00 C ATOM 0 H VAL A 2 4.800 4.565 -4.560 1.00 0.00 H new ATOM 0 HA VAL A 2 7.110 4.023 -2.923 1.00 0.00 H new ATOM 0 HB VAL A 2 6.381 6.191 -4.008 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.549 7.484 -2.953 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.953 5.938 -3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.222 6.123 -1.854 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.870 7.654 -2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.557 6.289 -0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.941 6.233 -2.076 1.00 0.00 H new ATOM 30 N ALA A 3 4.241 3.893 -1.366 1.00 0.00 N ATOM 31 CA ALA A 3 3.641 3.478 -0.063 1.00 0.00 C ATOM 32 C ALA A 3 3.983 2.016 0.239 1.00 0.00 C ATOM 33 O ALA A 3 3.933 1.580 1.373 1.00 0.00 O ATOM 34 CB ALA A 3 2.133 3.648 -0.248 1.00 0.00 C ATOM 0 H ALA A 3 3.569 4.106 -2.104 1.00 0.00 H new ATOM 0 HA ALA A 3 4.019 4.070 0.771 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.619 3.362 0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.910 4.690 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.793 3.014 -1.067 1.00 0.00 H new ATOM 40 N GLY A 4 4.328 1.254 -0.767 1.00 0.00 N ATOM 41 CA GLY A 4 4.672 -0.180 -0.536 1.00 0.00 C ATOM 42 C GLY A 4 5.863 -0.276 0.417 1.00 0.00 C ATOM 43 O GLY A 4 5.923 -1.148 1.262 1.00 0.00 O ATOM 0 H GLY A 4 4.386 1.563 -1.737 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.815 -0.707 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.911 -0.664 -1.483 1.00 0.00 H new ATOM 47 N ARG A 5 6.810 0.613 0.289 1.00 0.00 N ATOM 48 CA ARG A 5 7.997 0.573 1.191 1.00 0.00 C ATOM 49 C ARG A 5 7.759 1.443 2.430 1.00 0.00 C ATOM 50 O ARG A 5 8.588 1.505 3.318 1.00 0.00 O ATOM 51 CB ARG A 5 9.151 1.128 0.358 1.00 0.00 C ATOM 52 CG ARG A 5 9.513 0.130 -0.744 1.00 0.00 C ATOM 53 CD ARG A 5 9.903 0.886 -2.018 1.00 0.00 C ATOM 54 NE ARG A 5 8.944 0.415 -3.059 1.00 0.00 N ATOM 55 CZ ARG A 5 9.184 0.621 -4.332 1.00 0.00 C ATOM 56 NH1 ARG A 5 10.266 1.251 -4.716 1.00 0.00 N ATOM 57 NH2 ARG A 5 8.335 0.196 -5.227 1.00 0.00 N ATOM 0 H ARG A 5 6.814 1.365 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 5 8.203 -0.435 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.869 2.085 -0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.017 1.313 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.339 -0.503 -0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.667 -0.528 -0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.831 1.964 -1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.933 0.671 -2.304 1.00 0.00 H new ATOM 0 HE ARG A 5 8.093 -0.072 -2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.933 1.588 -4.022 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.441 1.405 -5.709 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.489 -0.294 -4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.517 0.354 -6.218 1.00 0.00 H new ATOM 71 N ALA A 6 6.634 2.111 2.505 1.00 0.00 N ATOM 72 CA ALA A 6 6.351 2.967 3.697 1.00 0.00 C ATOM 73 C ALA A 6 6.511 2.142 4.974 1.00 0.00 C ATOM 74 O ALA A 6 6.918 2.641 6.005 1.00 0.00 O ATOM 75 CB ALA A 6 4.900 3.419 3.527 1.00 0.00 C ATOM 0 H ALA A 6 5.902 2.100 1.795 1.00 0.00 H new ATOM 0 HA ALA A 6 7.031 3.815 3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.616 4.054 4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.800 3.980 2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.248 2.546 3.496 1.00 0.00 H new ATOM 81 N GLN A 7 6.205 0.875 4.903 1.00 0.00 N ATOM 82 CA GLN A 7 6.348 -0.004 6.098 1.00 0.00 C ATOM 83 C GLN A 7 7.479 -1.011 5.870 1.00 0.00 C ATOM 84 O GLN A 7 8.069 -1.519 6.803 1.00 0.00 O ATOM 85 CB GLN A 7 5.001 -0.720 6.235 1.00 0.00 C ATOM 86 CG GLN A 7 4.699 -1.508 4.958 1.00 0.00 C ATOM 87 CD GLN A 7 3.555 -2.489 5.222 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.507 -2.396 4.614 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.713 -3.434 6.108 1.00 0.00 N ATOM 0 H GLN A 7 5.860 0.409 4.064 1.00 0.00 H new ATOM 0 HA GLN A 7 6.596 0.556 7.000 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.022 -1.393 7.092 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.210 0.007 6.420 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.428 -0.826 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.588 -2.048 4.633 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.593 -3.512 6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.957 -4.094 6.290 1.00 0.00 H new ATOM 98 N GLY A 8 7.786 -1.299 4.630 1.00 0.00 N ATOM 99 CA GLY A 8 8.880 -2.268 4.334 1.00 0.00 C ATOM 100 C GLY A 8 8.282 -3.554 3.764 1.00 0.00 C ATOM 101 O GLY A 8 8.625 -4.645 4.176 1.00 0.00 O ATOM 0 H GLY A 8 7.325 -0.904 3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.582 -1.834 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.442 -2.487 5.242 1.00 0.00 H new ATOM 105 N MET A 9 7.390 -3.435 2.816 1.00 0.00 N ATOM 106 CA MET A 9 6.769 -4.652 2.215 1.00 0.00 C ATOM 107 C MET A 9 6.935 -4.630 0.692 1.00 0.00 C ATOM 108 O MET A 9 7.506 -3.711 0.141 1.00 0.00 O ATOM 109 CB MET A 9 5.289 -4.572 2.597 1.00 0.00 C ATOM 110 CG MET A 9 4.970 -5.637 3.647 1.00 0.00 C ATOM 111 SD MET A 9 4.502 -7.178 2.819 1.00 0.00 S ATOM 112 CE MET A 9 4.520 -8.237 4.286 1.00 0.00 C ATOM 0 H MET A 9 7.065 -2.548 2.432 1.00 0.00 H new ATOM 0 HA MET A 9 7.231 -5.573 2.572 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.057 -3.581 2.988 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.667 -4.720 1.714 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.837 -5.804 4.287 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.159 -5.297 4.291 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.255 -9.256 4.003 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.517 -8.231 4.727 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.799 -7.863 5.013 1.00 0.00 H new HETATM 122 N NH2 A 10 6.454 -5.615 -0.016 1.00 0.00 N TER 125 NH2 A 10