NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type | subtype | subsubtype |
|
|
11008 |
1qqv   |
4428 | cing | recoord | 1-original | 12 | XPLOR/CNS | distance | NOE | simple |
assign (resid 11 and name HG2# ) (resid 11 and name HA ) 3.3 1.5 1.5! obs assign (resid 11 and name HG2# ) (resid 11 and name HB ) 2.8 1.0 1.0! obs assign (resid 12 and name HA ) (resid 12 and name HD# ) 2.8 1.0 1.0! obs assign (resid 12 and name HG# ) (resid 12 and name HD# ) 2.3 0.5 1.0! obs assign (resid 12 and name HA ) (resid 12 and name HG# ) 3.8 2.0 1.5! obs assign (resid 13 and name HA ) (resid 13 and name HB# ) 2.8 1.0 1.0! obs assign (resid 13 and name HA ) (resid 13 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 40 and name HB1 ) (resid 13 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 40 and name HB2 ) (resid 13 and name HD1# ) 3.8 2.0 1.5! obs assign (resid 41 and name HE1 ) (resid 13 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 13 and name HG# ) (resid 13 and name HD1# ) 3.5 1.7 2.0! obs assign (resid 13 and name HA ) (resid 13 and name HG# ) 3.8 2.0 1.5! obs assign (resid 15 and name HG2# ) (resid 15 and name HA ) 2.8 1.0 1.0! obs assign (resid 16 and name HD# ) (resid 33 and name HG1# ) 3.8 2.0 1.5! obs assign (resid 16 and name HD# ) (resid 20 and name HB ) 3.8 2.0 1.5! obs assign (resid 17 and name HD# ) (resid 17 and name HB1 ) 3.8 2.0 1.5! obs assign (resid 21 and name HB1 ) (resid 18 and name HB# ) 3.3 1.5 1.5! obs assign (resid 17 and name HA ) (resid 18 and name HB# ) 3.8 2.0 1.5! obs assign (resid 21 and name HD1# ) (resid 18 and name HA ) 3.3 1.5 1.5! obs assign (resid 29 and name HD2# ) (resid 18 and name HA ) 3.8 2.0 1.5! obs assign (resid 75 and name HD## ) (resid 18 and name HA ) 3.8 2.0 1.5! obs assign (resid 17 and name HD# ) (resid 20 and name HB ) 3.8 2.0 1.5! obs assign (resid 22 and name HA ) (resid 29 and name HD2# ) 3.3 1.5 1.5! obs assign (resid 23 and name HD2# ) (resid 19 and name HB# ) 3.3 1.5 1.5! obs assign (resid 21 and name HD1# ) (resid 19 and name HB# ) 3.8 2.0 1.5! obs assign (resid 28 and name HB# ) (resid 28 and name HA ) 2.8 1.0 1.0! obs assign (resid 25 and name HN ) (resid 28 and name HB# ) 3.3 1.5 1.0! obs assign (resid 29 and name HD2# ) (resid 28 and name HB# ) 3.3 1.5 1.5! obs assign (resid 21 and name HD1# ) (resid 29 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 30 and name HD# ) (resid 29 and name HD1# ) 3.8 2.0 1.5! obs assign (resid 30 and name HD# ) (resid 21 and name HD2# ) 3.8 2.0 1.5! obs assign (resid 29 and name HD2# ) (resid 33 and name HG1# ) 3.3 1.5 1.5! obs assign (resid 30 and name HA ) (resid 30 and name HG# ) 3.3 1.5 1.5! obs assign (resid 30 and name HA ) (resid 33 and name HG2# ) 3.8 2.0 1.5! obs assign (resid 30 and name HB2 ) (resid 30 and name HD# ) 3.3 1.5 1.5! obs assign (resid 31 and name HA ) (resid 31 and name HD# ) 3.8 2.0 1.5! obs assign (resid 31 and name HA ) (resid 32 and name HA# ) 2.8 1.0 1.0! obs assign (resid 31 and name HA ) (resid 31 and name HG# ) 3.3 1.5 1.5! obs assign (resid 33 and name HG2# ) (resid 29 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 37 and name HG# ) (resid 34 and name HB# ) 3.8 2.0 1.5! obs assign (resid 36 and name HB1 ) (resid 34 and name HB# ) 3.8 2.0 1.5! obs assign (resid 37 and name HG# ) (resid 37 and name HA ) 3.3 1.5 1.5! obs assign (resid 34 and name HA ) (resid 34 and name HB# ) 3.3 1.5 1.5! obs assign (resid 38 and name HA ) (resid 38 and name HG# ) 2.8 1.0 1.0! obs assign (resid 38 and name HB# ) (resid 38 and name HG# ) 2.8 1.0 1.0! obs assign (resid 38 and name HN ) (resid 75 and name HD## ) 3.8 2.0 1.5! obs assign (resid 38 and name HN ) (resid 70 and name HD# ) 3.8 2.0 1.5! obs assign (resid 39 and name HN ) (resid 39 and name HG# ) 3.8 2.0 1.5! obs assign (resid 39 and name HN ) (resid 38 and name HD# ) 3.8 2.0 1.5! obs assign (resid 39 and name HN ) (resid 75 and name HD## ) 3.8 2.0 1.5! obs assign (resid 39 and name HN ) (resid 47 and name HE# ) 3.8 2.0 1.5! obs assign (resid 39 and name HN ) (resid 51 and name HE# ) 3.8 2.0 1.5! obs assign (resid 39 and name HN ) (resid 39 and name HB# ) 3.3 1.5 1.5! obs assign (resid 40 and name HD2# ) (resid 40 and name HA ) 3.8 2.0 1.5! obs assign (resid 40 and name HD2# ) (resid 40 and name HN ) 3.8 2.0 1.5! obs assign (resid 40 and name HD2# ) (resid 13 and name HD1# ) 3.8 2.0 1.5! obs assign (resid 41 and name HE1 ) (resid 33 and name HG1# ) 3.8 2.0 1.5! obs assign (resid 41 and name HE1 ) (resid 33 and name HG2# ) 3.3 1.5 1.5! obs assign (resid 42 and name HD1# ) (resid 42 and name HD2# ) 2.3 0.5 1.0! obs assign (resid 43 and name HB# ) (resid 43 and name HA ) 3.3 1.5 1.7! obs assign (resid 43 and name HN ) (resid 43 and name HB# ) 2.8 1.0 1.0! obs assign (resid 46 and name HB1 ) (resid 42 and name HD1# ) 3.8 2.0 1.5! obs assign (resid 47 and name HA ) (resid 50 and name HG2# ) 3.3 1.5 1.5! obs assign (resid 47 and name HD# ) (resid 54 and name HA ) 3.8 2.0 1.5! obs assign (resid 48 and name HA ) (resid 48 and name HG# ) 3.3 1.5 1.5! obs assign (resid 48 and name HB# ) (resid 48 and name HD# ) 3.5 1.7 2.0! obs assign (resid 53 and name HE# ) (resid 57 and name HB# ) 3.8 2.0 1.5! obs assign (resid 55 and name HB1 ) (resid 55 and name HG# ) 3.3 1.5 1.5! obs assign (resid 55 and name HB2 ) (resid 55 and name HG# ) 3.3 1.5 1.5! obs assign (resid 55 and name HD# ) (resid 55 and name HG# ) 3.3 1.5 1.5! obs assign (resid 61 and name HB1 ) (resid 61 and name HD2# ) 3.3 1.5 1.5! obs assign (resid 61 and name HB2 ) (resid 61 and name HD2# ) 3.3 1.5 1.5! obs assign (resid 62 and name HA ) (resid 62 and name HG# ) 3.3 1.5 1.5! obs assign (resid 65 and name HB# ) (resid 62 and name HG# ) 3.8 2.0 1.5! obs assign (resid 65 and name HB# ) (resid 62 and name HB2 ) 3.8 2.0 1.5! obs assign (resid 65 and name HG# ) (resid 62 and name HG# ) 3.3 1.5 1.5! obs assign (resid 62 and name HG# ) (resid 63 and name HD## ) 2.8 1.0 1.0! obs assign (resid 63 and name HB# ) (resid 63 and name HG ) 3.3 1.5 1.5! obs assign (resid 63 and name HB# ) (resid 63 and name HD## ) 2.8 1.0 1.0! obs assign (resid 63 and name HG ) (resid 63 and name HD## ) 2.8 1.0 1.0! obs assign (resid 64 and name HD1 ) (resid 62 and name HG# ) 3.3 1.5 1.5! obs assign (resid 65 and name HB# ) (resid 65 and name HD# ) 3.8 2.0 1.5! obs assign (resid 65 and name HB# ) (resid 65 and name HG# ) 2.8 1.0 1.0! obs assign (resid 65 and name HB# ) (resid 65 and name HE# ) 3.8 2.0 1.5! obs assign (resid 65 and name HB# ) (resid 65 and name HA ) 3.3 1.5 1.5! obs assign (resid 65 and name HG# ) (resid 65 and name HE# ) 3.8 2.0 1.5! obs assign (resid 69 and name HD1# ) (resid 65 and name HE# ) 3.8 2.0 1.5! obs assign (resid 61 and name HD2# ) (resid 65 and name HE# ) 3.3 1.5 1.5! obs assign (resid 69 and name HD2# ) (resid 65 and name HE# ) 3.3 1.5 1.5! obs assign (resid 67 and name HA ) (resid 70 and name HB# ) 3.8 2.0 1.5! obs assign (resid 67 and name HG# ) (resid 64 and name HA ) 3.8 2.0 1.5! obs assign (resid 67 and name HG# ) (resid 63 and name HD## ) 3.3 1.5 1.5! obs assign (resid 69 and name HA ) (resid 69 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 70 and name HA ) (resid 70 and name HG# ) 3.3 1.5 1.5! obs assign (resid 70 and name HG# ) (resid 70 and name HE# ) 3.3 1.5 1.5! obs assign (resid 70 and name HA ) (resid 70 and name HE# ) 3.8 2.0 1.5! obs assign (resid 71 and name HD# ) (resid 68 and name HA ) 3.3 1.5 1.5! obs assign (resid 71 and name HD# ) (resid 71 and name HA ) 3.8 2.0 1.5! obs assign (resid 71 and name HN ) (resid 70 and name HG# ) 3.8 2.0 1.5! obs assign (resid 71 and name HB# ) (resid 68 and name HA ) 2.8 1.0 1.0! obs assign (resid 71 and name HE# ) (resid 71 and name HG# ) 3.8 2.0 1.5! obs assign (resid 73 and name HE# ) (resid 73 and name HG# ) 3.3 1.5 1.5! obs assign (resid 73 and name HG# ) (resid 73 and name HA ) 3.8 2.0 1.5! obs assign (resid 76 and name HE# ) (resid 76 and name HB2 ) 3.8 2.0 1.5! obs assign (resid 76 and name HE# ) (resid 76 and name HB1 ) 3.8 2.0 1.5! obs assign (resid 76 and name HE# ) (resid 67 and name HG# ) 3.3 1.5 1.5! obs assign (resid 64 and name HE1 ) (resid 62 and name HG# ) 3.8 2.0 1.5! obs assign (resid 62 and name HB2 ) (resid 62 and name HG# ) 3.3 1.5 1.5! obs assign (resid 62 and name HB1 ) (resid 62 and name HG# ) 2.8 1.0 1.0! 2.75e+00 2.71e+05 -2.35e+07 assign (resid 41 and name HB1 ) (resid 41 and name HA ) 3.3 1.5 1.5! obs assign (resid 41 and name HB2 ) (resid 41 and name HA ) 3.8 2.0 1.5! obs assign (resid 14 and name HA ) (resid 14 and name HB# ) 2.8 1.0 1.0! 2.71e+00 2.91e+05 1.54e+06 assign (resid 27 and name HB# ) (resid 27 and name HA ) 2.3 0.5 1.0! 2.07e+00 1.49e+06 -6.20e+07* assign (resid 27 and name HG# ) (resid 27 and name HB# ) 2.3 0.5 1.0! 2.09e+00 1.41e+06 6.88e+07* assign (resid 48 and name HD# ) (resid 48 and name HG# ) 2.3 0.5 1.0! 2.10e+00 1.35e+06 1.05e+08 assign (resid 13 and name HD2# ) (resid 13 and name HG# ) 3.5 1.7 2.0! 2.12e+00 1.30e+06 3.52e+07 assign (resid 61 and name HD2# ) (resid 61 and name HG ) 2.3 0.5 1.0! 2.13e+00 1.24e+06 2.09e+07 assign (resid 57 and name HB# ) (resid 57 and name HA ) 2.3 0.5 1.0! 2.14e+00 1.21e+06 -6.48e+07 assign (resid 69 and name HG ) (resid 69 and name HD1# ) 2.8 1.0 1.0! 2.15e+00 1.19e+06 -8.68e+07 assign (resid 71 and name HD# ) (resid 71 and name HG# ) 2.8 1.0 1.0! 2.15e+00 1.17e+06 -7.11e+07 assign (resid 50 and name HG2# ) (resid 50 and name HB ) 2.3 0.5 1.0! 2.16e+00 1.14e+06 3.14e+07 assign (resid 75 and name HG ) (resid 75 and name HD## ) 2.3 0.5 1.0! 2.18e+00 1.10e+06 3.70e+07 assign (resid 45 and name HG# ) (resid 45 and name HB# ) 2.3 0.5 1.0! 2.18e+00 1.09e+06 -3.25e+07 assign (resid 73 and name HB# ) (resid 73 and name HD# ) 2.8 1.0 1.0! 2.19e+00 1.06e+06 1.32e+08 assign (resid 49 and name HB# ) (resid 49 and name HA ) 2.3 0.5 1.0! 2.19e+00 1.05e+06 -3.10e+07 assign (resid 13 and name HD1# ) (resid 13 and name HB# ) 3.5 1.7 2.0! 2.20e+00 1.02e+06 3.98e+06 assign (resid 10 and name HB# ) (resid 10 and name HG# ) 2.3 0.5 1.0! 2.21e+00 1.01e+06 1.50e+07 assign (resid 61 and name HB2 ) (resid 61 and name HD1# ) 2.8 1.0 1.0! obs assign (resid 20 and name HB ) (resid 20 and name HG1# ) 2.3 0.5 1.0! 2.24e+00 9.22e+05 -7.77e+07 assign (resid 19 and name HB# ) (resid 19 and name HA ) 2.3 0.5 1.0! 2.24e+00 9.12e+05 -1.03e+07 assign (resid 61 and name HD2# ) (resid 61 and name HD1# ) 2.3 0.5 1.0! 2.24e+00 9.11e+05 -3.56e+07 assign (resid 25 and name HB# ) (resid 25 and name HA ) 2.3 0.5 1.0! 2.24e+00 9.09e+05 -3.51e+07 assign (resid 59 and name HB# ) (resid 59 and name HA ) 2.3 0.5 1.0! 2.26e+00 8.72e+05 -7.25e+07 assign (resid 22 and name HG1# ) (resid 22 and name HB ) 2.3 0.5 1.0! 2.27e+00 8.46e+05 -1.74e+07 assign (resid 67 and name HB1 ) (resid 67 and name HG# ) 2.8 1.0 1.0! 3.16e+00 1.16e+05 1.21e+07 assign (resid 67 and name HB2 ) (resid 67 and name HG# ) 2.8 1.0 1.0! 3.16e+00 1.16e+05 1.21e+07 assign (resid 22 and name HG1# ) (resid 22 and name HA ) 2.3 0.5 1.0! 2.28e+00 8.28e+05 -7.02e+07 assign (resid 50 and name HG2# ) (resid 50 and name HG1# ) 2.3 0.5 1.0! 2.29e+00 8.07e+05 -3.04e+07 assign (resid 22 and name HG2# ) (resid 22 and name HB ) 2.3 0.5 1.0! 2.29e+00 7.99e+05 3.55e+07 assign (resid 47 and name HD# ) (resid 47 and name HE# ) 2.3 0.5 1.0! 2.30e+00 7.95e+05 -2.05e+07 assign (resid 26 and name HB# ) (resid 26 and name HA ) 2.3 0.5 1.0! 2.30e+00 7.85e+05 -2.92e+07 assign (resid 26 and name HA ) (resid 29 and name HD1# ) 2.8 1.0 1.0! obs assign (resid 71 and name HB# ) (resid 71 and name HG# ) 2.3 0.5 1.0! 2.30e+00 7.80e+05 -8.85e+07 assign (resid 12 and name HB# ) (resid 12 and name HG# ) 2.8 1.0 1.0! 2.32e+00 7.52e+05 -2.20e+07 assign (resid 71 and name HD# ) (resid 71 and name HE# ) 2.8 1.0 1.0! 2.32e+00 7.40e+05 -6.89e+07 assign (resid 50 and name HG2# ) (resid 50 and name HA ) 2.3 0.5 1.0! 2.33e+00 7.29e+05 -4.80e+07 assign (resid 14 and name HB# ) (resid 14 and name HG# ) 2.3 0.5 1.0! 2.33e+00 7.24e+05 1.43e+08 assign (resid 31 and name HB# ) (resid 31 and name HA ) 2.3 0.5 1.0! 2.34e+00 7.10e+05 -2.59e+07 assign (resid 62 and name HD# ) (resid 62 and name HG# ) 2.8 1.0 1.0! obs assign (resid 29 and name HD2# ) (resid 29 and name HA ) 2.3 0.5 1.0! 2.35e+00 6.89e+05 -4.46e+07 assign (resid 29 and name HD2# ) (resid 29 and name HG ) 2.3 0.5 1.0! obs assign (resid 17 and name HG# ) (resid 17 and name HD# ) 2.8 1.0 1.0! 2.36e+00 6.76e+05 -3.49e+07 assign (resid 18 and name HA ) (resid 18 and name HD## ) 2.3 0.5 1.0! 2.37e+00 6.57e+05 -2.74e+07 assign (resid 75 and name HD## ) (resid 75 and name HA ) 2.3 0.5 1.0! 2.37e+00 6.51e+05 -4.47e+07 assign (resid 17 and name HD# ) (resid 16 and name HA ) 2.8 1.0 1.0! 2.38e+00 6.34e+05 8.59e+06 assign (resid 18 and name HD## ) (resid 18 and name HB# ) 2.8 1.0 1.0! 2.38e+00 6.32e+05 -1.26e+06 assign (resid 27 and name HG# ) (resid 27 and name HA ) 2.8 1.0 1.0! 2.39e+00 6.28e+05 -2.89e+07* assign (resid 20 and name HB ) (resid 20 and name HG2# ) 2.3 0.5 1.0! 2.39e+00 6.20e+05 -7.92e+06 assign (resid 29 and name HD1# ) (resid 29 and name HG ) 2.3 0.5 1.0! 2.40e+00 6.15e+05 2.05e+07 assign (resid 20 and name HG1# ) (resid 20 and name HG2# ) 2.3 0.5 1.0! 2.40e+00 6.13e+05 1.61e+07 assign (resid 50 and name HG1# ) (resid 50 and name HB ) 2.3 0.5 1.0! 2.41e+00 5.99e+05 6.30e+06 assign (resid 22 and name HG2# ) (resid 22 and name HA ) 2.3 0.5 1.0! 2.41e+00 5.93e+05 -3.86e+07 assign (resid 63 and name HD## ) (resid 63 and name HA ) 2.8 1.0 1.0! 2.41e+00 5.89e+05 -4.84e+07 assign (resid 21 and name HD2# ) (resid 21 and name HD1# ) 2.3 0.5 1.0! 2.43e+00 5.70e+05 -3.68e+07 assign (resid 23 and name HB# ) (resid 23 and name HA ) 2.8 1.0 1.0! 2.44e+00 5.55e+05 -6.20e+07 assign (resid 62 and name HD# ) (resid 61 and name HD2# ) 3.3 1.5 1.5! 2.54e+00 4.34e+05 -4.09e+07 assign (resid 62 and name HD# ) (resid 61 and name HD1# ) 3.8 2.0 1.5! obs assign (resid 38 and name HA ) (resid 38 and name HD# ) 2.8 1.0 1.0! 2.45e+00 5.32e+05 -2.28e+07 assign (resid 42 and name HD1# ) (resid 42 and name HB1 ) 2.3 0.5 1.0! 2.46e+00 5.27e+05 3.86e+07 assign (resid 30 and name HG# ) (resid 30 and name HD# ) 3.3 1.5 1.5! 3.15e+00 1.19e+05 -1.11e+07 assign (resid 56 and name HB# ) (resid 56 and name HA ) 2.3 0.5 1.0! 2.47e+00 5.16e+05 1.06e+08 assign (resid 44 and name HB# ) (resid 44 and name HA ) 2.8 1.0 1.0! 2.47e+00 5.13e+05 -2.16e+07 assign (resid 27 and name HG# ) (resid 25 and name HB# ) 2.8 1.0 1.0! 2.47e+00 5.12e+05 -3.71e+07 assign (resid 29 and name HD2# ) (resid 29 and name HB2 ) 2.8 1.0 1.0! 2.48e+00 4.96e+05 -1.38e+06 assign (resid 48 and name HG# ) (resid 48 and name HB# ) 3.5 1.7 2.0! 2.48e+00 4.95e+05 1.32e+07 assign (resid 16 and name HD# ) (resid 16 and name HB1 ) 2.3 0.5 1.0! obs assign (resid 16 and name HD# ) (resid 16 and name HB2 ) 2.3 0.5 1.0! obs assign (resid 38 and name HA ) (resid 38 and name HB# ) 2.8 1.0 1.0! 2.49e+00 4.90e+05 -2.14e+07 assign (resid 20 and name HG1# ) (resid 20 and name HA ) 2.8 1.0 1.0! 2.49e+00 4.82e+05 -5.73e+07 assign (resid 19 and name HB# ) (resid 20 and name HA ) 3.8 2.0 1.5! obs assign (resid 76 and name HB2 ) (resid 71 and name HB# ) 3.3 1.5 1.5! 2.50e+00 4.81e+05 -4.16e+07 assign (resid 24 and name HB ) (resid 24 and name HG2# ) 2.3 0.5 1.0! 2.50e+00 4.80e+05 -1.42e+07 assign (resid 51 and name HD# ) (resid 51 and name HB1 ) 2.3 0.5 1.0! 2.64e+00 3.42e+05 8.68e+06 assign (resid 51 and name HD# ) (resid 51 and name HB2 ) 2.3 0.5 1.0! 2.64e+00 3.42e+05 8.68e+06 assign (resid 45 and name HA ) (resid 45 and name HB# ) 2.3 0.5 1.0! 2.50e+00 4.79e+05 -1.23e+07 assign (resid 20 and name HG2# ) (resid 20 and name HA ) 2.8 1.0 1.0! 2.50e+00 4.74e+05 -6.44e+06 assign (resid 51 and name HD# ) (resid 51 and name HE# ) 2.3 0.5 1.0! 2.51e+00 4.68e+05 8.40e+07 assign (resid 69 and name HD1# ) (resid 69 and name HB1 ) 2.8 1.0 1.0! 2.67e+00 3.24e+05 4.39e+07 assign (resid 69 and name HD1# ) (resid 69 and name HB2 ) 2.8 1.0 1.0! 2.67e+00 3.24e+05 4.39e+07 assign (resid 54 and name HG2# ) (resid 54 and name HA ) 2.3 0.5 1.0! 2.52e+00 4.54e+05 -1.61e+07 assign (resid 66 and name HA ) (resid 66 and name HG# ) 3.3 1.5 1.5! 2.52e+00 4.53e+05 -1.63e+07 assign (resid 42 and name HD1# ) (resid 42 and name HG ) 2.3 0.5 1.0! 2.53e+00 4.40e+05 6.74e+06* assign (resid 69 and name HB2 ) (resid 61 and name HD2# ) 3.3 1.5 1.5! 2.53e+00 4.39e+05 -5.46e+07 assign (resid 69 and name HB2 ) (resid 69 and name HA ) 3.3 1.5 1.5! 2.54e+00 4.34e+05 -4.27e+07 assign (resid 16 and name HE# ) (resid 14 and name HB# ) 2.8 1.0 1.0! 2.54e+00 4.33e+05 -2.93e+07 assign (resid 12 and name HN ) (resid 12 and name HB# ) 2.8 1.0 1.0! 2.55e+00 4.28e+05 2.47e+07 assign (resid 18 and name HB# ) (resid 18 and name HA ) 2.8 1.0 1.0! 2.55e+00 4.27e+05 -3.42e+07 assign (resid 61 and name HD1# ) (resid 61 and name HG ) 2.3 0.5 1.0! 2.55e+00 4.24e+05 1.35e+07 assign (resid 47 and name HZ ) (resid 47 and name HE# ) 2.8 1.0 1.0! 2.56e+00 4.16e+05 2.27e+07 assign (resid 54 and name HA ) (resid 47 and name HE# ) 3.8 2.0 1.5! obs assign (resid 39 and name HB# ) (resid 47 and name HE# ) 2.8 1.0 1.0! obs assign (resid 39 and name HA ) (resid 47 and name HE# ) 3.3 1.5 1.5! obs assign (resid 55 and name HG# ) (resid 47 and name HE# ) 3.3 1.5 1.5! obs assign (resid 58 and name HA ) (resid 47 and name HE# ) 3.8 2.0 1.5! obs assign (resid 63 and name HA ) (resid 63 and name HB# ) 2.8 1.0 1.0! 2.56e+00 4.16e+05 -2.51e+07 assign (resid 33 and name HG2# ) (resid 33 and name HG1# ) 2.8 1.0 1.0! 2.56e+00 4.14e+05 2.32e+07 assign (resid 15 and name HB ) (resid 15 and name HG2# ) 2.8 1.0 1.0! 2.56e+00 4.10e+05 -1.91e+07 assign (resid 33 and name HG2# ) (resid 33 and name HB ) 2.8 1.0 1.0! 2.57e+00 4.06e+05 1.69e+07 assign (resid 47 and name HD# ) (resid 47 and name HB1 ) 2.8 1.0 1.0! 2.57e+00 4.00e+05 -3.24e+07 assign (resid 47 and name HD# ) (resid 42 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 47 and name HD# ) (resid 42 and name HB1 ) 3.3 1.5 1.5! obs assign (resid 49 and name HB# ) (resid 46 and name HA ) 2.8 1.0 1.0! 2.57e+00 3.99e+05 -3.09e+07 assign (resid 42 and name HD2# ) (resid 46 and name HA ) 3.8 2.0 1.5! obs assign (resid 54 and name HG2# ) (resid 54 and name HB ) 2.3 0.5 1.0! 2.58e+00 3.96e+05 8.40e+06 assign (resid 30 and name HD# ) (resid 29 and name HA ) 2.8 1.0 1.0! 2.58e+00 3.93e+05 -2.25e+07 assign (resid 30 and name HD# ) (resid 29 and name HG ) 3.8 2.0 1.5! obs assign (resid 33 and name HG2# ) (resid 29 and name HG ) 3.8 2.0 1.5! obs assign (resid 33 and name HG1# ) (resid 29 and name HG ) 3.3 1.5 1.5! obs assign (resid 33 and name HG2# ) (resid 29 and name HA ) 3.8 2.0 1.5! obs assign (resid 21 and name HD2# ) (resid 21 and name HG ) 2.8 1.0 1.0! 2.58e+00 3.92e+05 6.45e+07 assign (resid 48 and name HD# ) (resid 48 and name HA ) 3.5 1.7 2.0! 2.58e+00 3.92e+05 -3.77e+07 assign (resid 55 and name HE ) (resid 55 and name HD# ) 2.8 1.0 1.0! 3.13e+00 1.24e+05 8.04e+06 assign (resid 69 and name HD2# ) (resid 69 and name HB1 ) 3.5 1.7 2.0! 2.59e+00 3.88e+05 1.55e+08 assign (resid 69 and name HD2# ) (resid 69 and name HB2 ) 2.8 1.0 1.0! 2.59e+00 3.88e+05 1.55e+08 assign (resid 39 and name HG# ) (resid 39 and name HA ) 3.8 2.0 1.5! obs. assign (resid 75 and name HD## ) (resid 39 and name HA ) 3.8 2.0 1.5! obs. assign (resid 39 and name HB# ) (resid 39 and name HA ) 2.8 1.0 1.0! obs. assign (resid 42 and name HD1# ) (resid 39 and name HA ) 3.3 1.5 1.5! obs. assign (resid 42 and name HD2# ) (resid 39 and name HA ) 3.8 2.0 1.5! obs. assign (resid 75 and name HD## ) (resid 50 and name HG1# ) 2.8 1.0 1.0! 2.59e+00 3.82e+05 -2.08e+07 assign (resid 73 and name HG# ) (resid 73 and name HD# ) 2.8 1.0 1.0! 2.59e+00 3.82e+05 1.19e+07 assign (resid 69 and name HD2# ) (resid 69 and name HG ) 2.8 1.0 1.0! 2.60e+00 3.80e+05 1.58e+07 assign (resid 29 and name HD1# ) (resid 33 and name HG1# ) 2.8 1.0 1.0! 2.60e+00 3.80e+05 -3.32e+07 assign (resid 55 and name HD# ) (resid 55 and name HB2 ) 3.3 1.5 1.5! 2.60e+00 3.79e+05 -3.08e+07* assign (resid 55 and name HD# ) (resid 55 and name HB1 ) 3.3 1.5 1.5! 2.60e+00 3.79e+05 -3.08e+07* assign (resid 76 and name HB1 ) (resid 71 and name HB# ) 3.3 1.5 1.5! 2.60e+00 3.77e+05 -3.25e+07 assign (resid 76 and name HB1 ) (resid 71 and name HD# ) 3.3 1.5 1.5! obs assign (resid 76 and name HB1 ) (resid 71 and name HG# ) 3.8 2.0 1.5! obs assign (resid 33 and name HG1# ) (resid 33 and name HB ) 2.8 1.0 1.0! 2.60e+00 3.74e+05 3.72e+07 assign (resid 42 and name HD2# ) (resid 42 and name HG ) 2.3 0.5 1.0! 2.60e+00 3.73e+05 5.29e+07* assign (resid 76 and name HD# ) (resid 76 and name HA ) 2.8 1.0 1.0! 2.61e+00 3.71e+05 -3.83e+07* assign (resid 76 and name HD# ) (resid 67 and name HA ) 3.8 2.0 1.5! obs assign (resid 30 and name HD# ) (resid 29 and name HD2# ) 2.8 1.0 1.0! 2.61e+00 3.70e+05 -2.86e+07* assign (resid 30 and name HB1 ) (resid 30 and name HG# ) 2.8 1.0 1.0! 2.61e+00 3.65e+05 8.84e+06 assign (resid 30 and name HB2 ) (resid 30 and name HG# ) 2.8 1.0 1.0! 2.61e+00 3.65e+05 8.84e+06 assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 2.8 1.0 1.0! try assign (resid 29 and name HD2# ) (resid 21 and name HB1 ) 2.8 1.0 1.0! 2.62e+00 3.64e+05 2.87e+07 assign (resid 65 and name HE# ) (resid 65 and name HD# ) 3.3 1.5 1.5! 2.62e+00 3.63e+05 -3.36e+07 assign (resid 48 and name HE# ) (resid 48 and name HG# ) 3.5 1.7 2.0! 2.62e+00 3.61e+05 -2.55e+07 assign (resid 13 and name HD2# ) (resid 13 and name HA ) 3.3 1.5 1.5! 2.62e+00 3.60e+05 -4.41e+07* assign (resid 15 and name HG2# ) (resid 43 and name HB# ) 3.3 1.5 1.5! observed assign (resid 73 and name HB# ) (resid 73 and name HA ) 2.8 1.0 1.0! 2.63e+00 3.52e+05 -3.76e+07 assign (resid 42 and name HD1# ) (resid 47 and name HA ) 2.8 1.0 1.0! 2.64e+00 3.47e+05 -1.88e+07 assign (resid 16 and name HD# ) (resid 16 and name HA ) 2.8 1.0 1.0! 2.64e+00 3.40e+05 -3.48e+07 assign (resid 16 and name HE# ) (resid 16 and name HA ) 3.8 2.0 1.5! obs assign (resid 68 and name HB# ) (resid 65 and name HA ) 2.8 1.0 1.0! 2.64e+00 3.40e+05 -3.74e+07 assign (resid 42 and name HD2# ) (resid 18 and name HA ) 2.8 1.0 1.0! 2.65e+00 3.36e+05 -1.58e+07 assign (resid 58 and name HD# ) (resid 58 and name HB1 ) 2.3 0.5 1.0! obs assign (resid 58 and name HD# ) (resid 58 and name HB2 ) 2.3 0.5 1.0! obs assign (resid 68 and name HB# ) (resid 68 and name HA ) 2.8 1.0 1.0! 2.66e+00 3.27e+05 -1.41e+07 assign (resid 58 and name HE# ) (resid 69 and name HD1# ) 2.8 1.0 1.0! 2.67e+00 3.20e+05 7.50e+06* assign (resid 58 and name HE# ) (resid 58 and name HB1 ) 3.8 2.0 1.5! obs assign (resid 75 and name HD## ) (resid 75 and name HB# ) 2.8 1.0 1.0! 2.68e+00 3.16e+05 5.24e+06 assign (resid 21 and name HD2# ) (resid 21 and name HB2 ) 2.8 1.0 1.0! 2.68e+00 3.15e+05 6.38e+06 assign (resid 22 and name HA ) (resid 21 and name HB1 ) 2.8 1.0 1.0! assign (resid 61 and name HB1 ) (resid 62 and name HD# ) 3.3 1.5 1.0! 2.68e+00 3.11e+05 -3.69e+07 assign (resid 66 and name HA ) (resid 65 and name HG# ) 2.8 1.0 1.0! 2.69e+00 3.05e+05 -2.30e+07 assign (resid 73 and name HG# ) (resid 50 and name HG1# ) 3.3 1.5 1.5! 2.69e+00 3.04e+05 -1.32e+07 assign (resid 31 and name HD# ) (resid 31 and name HB# ) 2.8 1.0 1.0! 2.69e+00 3.04e+05 -2.53e+07 assign (resid 71 and name HA ) (resid 71 and name HB# ) 2.8 1.0 1.0! 2.70e+00 3.01e+05 3.40e+05 assign (resid 50 and name HG1# ) (resid 50 and name HA ) 2.8 1.0 1.0! 2.71e+00 2.95e+05 -5.50e+06 assign (resid 16 and name HD# ) (resid 20 and name HG1# ) 2.8 1.0 1.0! 2.71e+00 2.95e+05 -3.98e+06 assign (resid 33 and name HG1# ) (resid 33 and name HA ) 2.8 1.0 1.0! 2.71e+00 2.92e+05 -7.38e+06 assign (resid 47 and name HE# ) (resid 51 and name HB1 ) 3.8 2.0 1.5! obs assign (resid 24 and name HA ) (resid 24 and name HG2# ) 2.8 1.0 1.0! 2.72e+00 2.89e+05 -4.56e+06 assign (resid 22 and name HG2# ) (resid 19 and name HA ) 3.3 1.5 1.5! 2.73e+00 2.83e+05 -2.96e+07* assign (resid 51 and name HD# ) (resid 51 and name HA ) 2.8 1.0 1.0! 2.73e+00 2.81e+05 7.24e+06 assign (resid 20 and name HG2# ) (resid 17 and name HD# ) 2.8 1.0 1.0! 2.73e+00 2.80e+05 -1.75e+07 assign (resid 16 and name HB1 ) (resid 20 and name HG2# ) 3.3 1.5 1.5! 2.74e+00 2.77e+05 -2.11e+07* assign (resid 66 and name HA ) (resid 69 and name HD1# ) 3.3 1.5 1.5! 2.75e+00 2.69e+05 -3.04e+07 assign (resid 66 and name HA ) (resid 69 and name HB2 ) 3.8 2.0 1.5! obs assign (resid 42 and name HD1# ) (resid 42 and name HB2 ) 2.8 1.0 1.0! 2.75e+00 2.68e+05 -1.38e+06 assign (resid 73 and name HD# ) (resid 73 and name HE# ) 3.3 1.5 1.5! 3.44e+00 7.06e+04 1.29e+06 assign (resid 16 and name HD# ) (resid 41 and name HB1 ) 2.8 1.0 1.0! 2.76e+00 2.64e+05 6.20e+05 assign (resid 16 and name HD# ) (resid 41 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 33 and name HG1# ) (resid 41 and name HB2 ) 3.8 2.0 1.5! obs assign (resid 16 and name HD# ) (resid 14 and name HB# ) 2.8 1.0 1.0! 2.77e+00 2.60e+05 -1.60e+07 assign (resid 76 and name HD# ) (resid 76 and name HB1 ) 2.8 1.0 1.0! 2.77e+00 2.56e+05 -2.92e+07 assign (resid 76 and name HD# ) (resid 76 and name HB2 ) 2.3 0.5 1.0! obs assign (resid 76 and name HD# ) (resid 75 and name HB# ) 3.3 1.5 1.5! obs assign (resid 74 and name HN ) (resid 75 and name HB# ) 3.8 2.0 1.5! obs assign (resid 74 and name HN ) (resid 75 and name HD## ) 3.8 2.0 1.5! obs assign (resid 76 and name HD# ) (resid 67 and name HB1 ) 3.3 1.5 1.5! obs assign (resid 76 and name HD# ) (resid 75 and name HG ) 3.3 1.5 1.5! obs assign (resid 76 and name HD# ) (resid 66 and name HG# ) 3.3 1.5 1.5! obs assign (resid 76 and name HD# ) (resid 71 and name HG# ) 3.3 1.5 1.5! obs assign (resid 76 and name HD# ) (resid 67 and name HG# ) 3.8 2.0 1.5! obs assign (resid 58 and name HD# ) (resid 58 and name HA ) 2.8 1.0 1.0! 2.78e+00 2.53e+05 -1.06e+07 assign (resid 42 and name HD2# ) (resid 42 and name HB1 ) 2.8 1.0 1.0! 2.78e+00 2.51e+05 3.29e+07 assign (resid 58 and name HE# ) (resid 66 and name HA ) 2.8 1.0 1.0! 2.78e+00 2.51e+05 -1.76e+07 assign (resid 30 and name HD# ) (resid 33 and name HB ) 3.8 2.0 1.5! 2.79e+00 2.48e+05 -2.66e+07* assign (resid 16 and name HD# ) (resid 30 and name HB1 ) 3.3 1.5 1.5! obs assign (resid 16 and name HD# ) (resid 30 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 12 and name HB# ) (resid 12 and name HA ) 3.3 1.5 1.5! 2.79e+00 2.44e+05 -2.69e+07 assign (resid 73 and name HD# ) (resid 73 and name HA ) 2.8 1.0 1.0! 2.79e+00 2.44e+05 -1.14e+07 assign (resid 72 and name HG# ) (resid 72 and name HA ) 3.3 1.5 1.5! 2.80e+00 2.40e+05 -1.78e+07 assign (resid 62 and name HB2 ) (resid 62 and name HD# ) 3.3 1.5 1.5! obs assign (resid 53 and name HA ) (resid 53 and name HG# ) 3.3 1.5 1.5! obs assign (resid 53 and name HA ) (resid 53 and name HE# ) 2.8 1.0 1.0! obs assign (resid 17 and name HG# ) (resid 17 and name HB1 ) 2.8 1.0 1.0! 3.23e+00 1.02e+05 1.29e+07 assign (resid 21 and name HD1# ) (resid 21 and name HB1 ) 2.8 1.0 1.0! 2.81e+00 2.34e+05 -1.06e+06 assign (resid 29 and name HD1# ) (resid 29 and name HA ) 3.3 1.5 1.5! 2.82e+00 2.33e+05 -2.90e+07* assign (resid 33 and name HG2# ) (resid 33 and name HA ) 2.8 1.0 1.0! 2.82e+00 2.31e+05 1.26e+06 assign (resid 16 and name HD# ) (resid 20 and name HG2# ) 2.8 1.0 1.0! 2.83e+00 2.27e+05 -6.92e+06 assign (resid 53 and name HE# ) (resid 53 and name HG# ) 2.8 1.0 1.0! 2.84e+00 2.23e+05 -1.79e+07* assign (resid 30 and name HD# ) (resid 29 and name HB1 ) 3.3 1.5 1.5! 2.84e+00 2.22e+05 -1.51e+07* assign (resid 42 and name HD2# ) (resid 42 and name HA ) 2.8 1.0 1.0! 2.84e+00 2.21e+05 -1.18e+07* assign (resid 12 and name HE# ) (resid 12 and name HD# ) 2.8 1.0 1.0! 2.85e+00 2.17e+05 1.47e+07 assign (resid 47 and name HD# ) (resid 47 and name HA ) 2.8 1.0 1.0! 2.85e+00 2.16e+05 -2.12e+07* assign (resid 58 and name HD# ) (resid 69 and name HD1# ) 2.8 1.0 1.0! 2.86e+00 2.15e+05 3.80e+06 assign (resid 16 and name HE# ) (resid 16 and name HB1 ) 3.8 2.0 1.5! 2.87e+00 2.09e+05 -2.63e+07* assign (resid 16 and name HE# ) (resid 30 and name HB1 ) 3.8 2.0 1.5! obs assign (resid 16 and name HE# ) (resid 30 and name HB2 ) 3.8 2.0 1.5! obs assign (resid 21 and name HD2# ) (resid 41 and name HB1 ) 3.3 1.5 1.5! obs assign (resid 21 and name HD1# ) (resid 41 and name HB1 ) 3.8 2.0 1.5! obs assign (resid 21 and name HD2# ) (resid 41 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 47 and name HD# ) (resid 48 and name HN ) 3.3 1.5 1.5! 2.88e+00 2.04e+05 -2.09e+07* assign (resid 42 and name HD2# ) (resid 42 and name HB2 ) 3.3 1.5 1.5! 2.88e+00 2.04e+05 -6.08e+06* assign (resid 47 and name HD# ) (resid 42 and name HD1# ) 2.8 1.0 1.0! 2.89e+00 2.01e+05 -3.30e+06 assign (resid 51 and name HE# ) (resid 70 and name HA ) 2.8 1.0 1.0! 2.90e+00 1.97e+05 -6.52e+06 assign (resid 17 and name HG# ) (resid 17 and name HA ) 3.8 2.0 1.5! 2.90e+00 1.97e+05 -2.70e+07* assign (resid 69 and name HA ) (resid 69 and name HD2# ) 2.8 1.0 1.0! 2.91e+00 1.93e+05 -3.67e+06 assign (resid 16 and name HD# ) (resid 17 and name HD# ) 2.8 1.0 1.0! 2.91e+00 1.92e+05 -1.93e+07 assign (resid 67 and name HG# ) (resid 67 and name HA ) 3.3 1.5 1.5! 2.91e+00 1.91e+05 -1.12e+07 assign (resid 47 and name HE# ) (resid 55 and name HA ) 2.8 1.0 1.0! 2.91e+00 1.91e+05 3.14e+06 assign (resid 48 and name HE# ) (resid 48 and name HD# ) 2.8 1.0 1.0! 2.92e+00 1.88e+05 -1.57e+07 assign (resid 31 and name HD# ) (resid 31 and name HG# ) 2.8 1.0 1.0! 2.92e+00 1.87e+05 -1.38e+07 assign (resid 10 and name HB# ) (resid 10 and name HA ) 3.3 1.5 1.5! 2.93e+00 1.85e+05 -6.06e+06 assign (resid 33 and name HG2# ) (resid 16 and name HD# ) 2.3 0.5 1.0! 2.93e+00 1.84e+05 3.16e+06 assign (resid 55 and name HD# ) (resid 55 and name HA ) 3.3 1.5 1.5! 2.93e+00 1.84e+05 -7.91e+06* assign (resid 21 and name HA ) (resid 29 and name HD2# ) 3.3 1.5 1.5! 2.94e+00 1.82e+05 -2.11e+07 assign (resid 16 and name HD# ) (resid 21 and name HD2# ) 2.8 1.0 1.0! 2.94e+00 1.81e+05 -8.41e+06 assign (resid 61 and name HD1# ) (resid 69 and name HB2 ) 2.8 1.0 1.0! 2.96e+00 1.74e+05 2.86e+06 assign (resid 51 and name HD# ) (resid 50 and name HG1# ) 2.8 1.0 1.0! 2.96e+00 1.73e+05 -9.52e+06 assign (resid 16 and name HE# ) (resid 20 and name HG1# ) 2.8 1.0 1.0! 2.96e+00 1.71e+05 -8.83e+06 assign (resid 65 and name HA ) (resid 65 and name HD# ) 3.3 1.5 1.5! 2.97e+00 1.71e+05 -1.41e+07 assign (resid 16 and name HD# ) (resid 21 and name HD1# ) 2.8 1.0 1.0! 2.97e+00 1.70e+05 -8.06e+06 assign (resid 21 and name HA ) (resid 21 and name HD2# ) 2.8 1.0 1.0! 2.98e+00 1.65e+05 -1.80e+06 assign (resid 21 and name HA ) (resid 21 and name HD1# ) 2.8 1.0 1.0! obs6 assign (resid 62 and name HB1 ) (resid 62 and name HD# ) 3.3 1.5 1.5! 2.99e+00 1.63e+05 -2.12e+07 assign (resid 51 and name HE# ) (resid 50 and name HB ) 2.8 1.0 1.0! 3.02e+00 1.54e+05 -6.59e+06 assign (resid 51 and name HE# ) (resid 50 and name HG2# ) 3.8 2.0 1.5! obs assign (resid 51 and name HE# ) (resid 47 and name HA ) 3.3 1.5 1.5! obs assign (resid 51 and name HE# ) (resid 39 and name HA ) 3.3 1.5 1.5! obs assign (resid 51 and name HE# ) (resid 51 and name HA ) 3.8 2.0 1.5! obs assign (resid 71 and name HG# ) (resid 71 and name HA ) 3.3 1.5 1.5! 3.02e+00 1.54e+05 -8.55e+06 assign (resid 65 and name HA ) (resid 65 and name HG# ) 3.3 1.5 1.5! 3.02e+00 1.54e+05 -1.60e+07 assign (resid 55 and name HG# ) (resid 55 and name HA ) 2.8 1.0 1.0! 3.02e+00 1.53e+05 -1.75e+06 assign (resid 14 and name HG# ) (resid 14 and name HA ) 3.3 1.5 1.5! 3.03e+00 1.51e+05 -1.21e+07* assign (resid 51 and name HE# ) (resid 50 and name HG1# ) 2.8 1.0 1.0! 3.03e+00 1.50e+05 -1.08e+07 assign (resid 50 and name HG1# ) (resid 73 and name HB# ) 2.8 1.0 1.0! 3.05e+00 1.44e+05 9.60e+05 assign (resid 64 and name HE3 ) (resid 68 and name HB# ) 3.3 1.5 1.5! 3.06e+00 1.43e+05 -1.48e+07 assign (resid 42 and name HD2# ) (resid 46 and name HB1 ) 3.3 1.5 1.5! 3.07e+00 1.39e+05 -8.68e+06 assign (resid 72 and name HB2 ) (resid 72 and name HG# ) 2.8 1.0 1.0! 3.08e+00 1.37e+05 3.42e+07 assign (resid 47 and name HE# ) (resid 58 and name HB1 ) 2.8 1.0 1.0! 3.08e+00 1.36e+05 -6.34e+06 assign (resid 47 and name HE# ) (resid 53 and name HG# ) 3.3 1.5 1.5! obs assign (resid 16 and name HE# ) (resid 21 and name HD2# ) 3.3 1.5 1.5! 3.09e+00 1.34e+05 -1.28e+07 assign (resid 65 and name HB# ) (resid 62 and name HD# ) 3.3 1.5 1.5! 3.72e+00 4.38e+04 -2.00e+06 assign (resid 65 and name HG# ) (resid 62 and name HD# ) 3.3 1.5 1.5! obs assign (resid 65 and name HG# ) (resid 61 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 21 and name HD2# ) (resid 21 and name HB1 ) 2.8 1.0 1.0! 3.09e+00 1.33e+05 2.76e+07 assign (resid 21 and name HD2# ) (resid 22 and name HB ) 3.8 2.0 1.5! 3.11e+00 1.29e+05 -5.59e+06* assign (resid 18 and name HD## ) (resid 22 and name HB ) 2.8 1.0 1.0! obs assign (resid 58 and name HD# ) (resid 59 and name HA ) 3.3 1.5 1.5! 3.11e+00 1.29e+05 -1.56e+07 assign (resid 33 and name HG2# ) (resid 30 and name HB1 ) 3.3 1.5 1.5! 3.11e+00 1.28e+05 1.20e+07 assign (resid 33 and name HG2# ) (resid 30 and name HB2 ) 2.8 1.0 1.0! obs assign (resid 70 and name HG# ) (resid 70 and name HB# ) 3.3 1.5 1.5! 3.12e+00 1.26e+05 -6.26e+06 assign (resid 33 and name HG2# ) (resid 21 and name HD2# ) 2.8 1.0 1.0! 3.13e+00 1.24e+05 9.24e+06 assign (resid 48 and name HA ) (resid 48 and name HB# ) 2.8 1.0 1.0! 3.13e+00 1.23e+05 -3.64e+06 assign (resid 33 and name HG2# ) (resid 30 and name HD# ) 3.3 1.5 1.5! 3.13e+00 1.23e+05 -1.42e+07 assign (resid 75 and name HG ) (resid 75 and name HA ) 3.3 1.5 1.5! 3.15e+00 1.19e+05 -1.47e+07 assign (resid 51 and name HE# ) (resid 51 and name HB1 ) 3.3 1.5 1.5! obs assign (resid 51 and name HD# ) (resid 69 and name HD2# ) 3.3 1.5 1.5! 3.16e+00 1.17e+05 -3.21e+06 assign (resid 47 and name HZ ) (resid 58 and name HD# ) 3.3 1.5 1.5! 3.16e+00 1.16e+05 2.23e+06 assign (resid 76 and name HE# ) (resid 76 and name HA ) 3.3 1.5 1.5! 3.17e+00 1.14e+05 -8.82e+06 assign (resid 68 and name HN ) (resid 67 and name HG# ) 3.8 2.0 1.5! obs assign (resid 17 and name HG# ) (resid 16 and name HA ) 3.8 2.0 1.5! 3.19e+00 1.11e+05 -5.47e+06* assign (resid 20 and name HG2# ) (resid 16 and name HA ) 3.3 1.5 1.5! obs assign (resid 28 and name HN ) (resid 25 and name HB# ) 2.8 1.0 1.0! 3.19e+00 1.11e+05 2.82e+06 assign (resid 50 and name HG1# ) (resid 51 and name HA ) 3.3 1.5 1.5! 3.19e+00 1.10e+05 -7.83e+06 assign (resid 38 and name HD# ) (resid 38 and name HE# ) 3.3 1.5 1.5! 3.19e+00 1.10e+05 -4.96e+06 assign (resid 38 and name HA ) (resid 38 and name HE# ) 3.8 2.0 1.5! obs assign (resid 76 and name HA ) (resid 38 and name HE# ) 3.8 2.0 1.5! obs assign (resid 70 and name HA ) (resid 70 and name HB# ) 3.3 1.5 1.5! 3.20e+00 1.09e+05 -7.51e+06 assign (resid 51 and name HD# ) (resid 51 and name HZ ) 3.3 1.5 1.5! 3.20e+00 1.07e+05 -1.55e+06* assign (resid 64 and name HZ3 ) (resid 68 and name HD2# ) 3.8 2.0 1.5! 3.21e+00 1.07e+05 -1.11e+07 assign (resid 27 and name HN ) (resid 25 and name HB# ) 2.8 1.0 1.0! 3.24e+00 1.00e+05 5.90e+06* assign (resid 51 and name HD# ) (resid 47 and name HA ) 3.3 1.5 1.5! 3.25e+00 9.81e+04 -1.20e+05* assign (resid 51 and name HD# ) (resid 70 and name HA ) 3.8 2.0 1.5! obs assign (resid 51 and name HD# ) (resid 69 and name HA ) 3.8 2.0 1.5! obs assign (resid 21 and name HD2# ) (resid 16 and name HB1 ) 3.3 1.5 1.5! 3.25e+00 9.81e+04 -7.63e+06 assign (resid 21 and name HD2# ) (resid 16 and name HB2 ) 3.3 1.5 1.5! 3.25e+00 9.81e+04 -7.63e+06 assign (resid 51 and name HD# ) (resid 47 and name HE# ) 3.3 1.5 1.5! 3.28e+00 9.30e+04 -4.51e+06 assign (resid 42 and name HD2# ) (resid 46 and name HB2 ) 3.3 1.5 1.5! 3.28e+00 9.28e+04 -7.69e+06 assign (resid 33 and name HG2# ) (resid 29 and name HB1 ) 3.3 1.5 1.5! 3.30e+00 9.01e+04 -1.39e+06 assign (resid 58 and name HE# ) (resid 69 and name HD2# ) 3.3 1.5 1.5! 3.31e+00 8.87e+04 -7.00e+06 assign (resid 51 and name HD# ) (resid 50 and name HB ) 3.3 1.5 1.5! 3.32e+00 8.73e+04 -5.42e+05 assign (resid 61 and name HD1# ) (resid 69 and name HD2# ) 3.3 1.5 1.5! 3.33e+00 8.60e+04 4.68e+06 assign (resid 21 and name HD2# ) (resid 20 and name HG2# ) 3.3 1.5 1.5! 3.33e+00 8.60e+04 1.43e+07 assign (resid 33 and name HG1# ) (resid 21 and name HD2# ) 2.8 1.0 1.0! 3.34e+00 8.44e+04 4.17e+07* assign (resid 51 and name HD# ) (resid 50 and name HG2# ) 3.3 1.5 1.5! 3.34e+00 8.43e+04 -6.49e+06 assign (resid 51 and name HZ ) (resid 70 and name HG# ) 3.3 1.5 1.5! 3.34e+00 8.32e+04 2.29e+07 assign (resid 51 and name HZ ) (resid 75 and name HB# ) 3.3 1.5 1.5! obs assign (resid 51 and name HZ ) (resid 39 and name HB# ) 3.3 1.5 1.5! obs assign (resid 43 and name HN ) (resid 15 and name HG2# ) 3.3 1.5 1.5! 3.36e+00 8.05e+04 1.50e+06 assign (resid 50 and name HG1# ) (resid 73 and name HD# ) 3.3 1.5 1.5! 3.37e+00 7.91e+04 2.19e+06 assign (resid 29 and name HD1# ) (resid 21 and name HB1 ) 3.3 1.5 1.5! 3.37e+00 7.88e+04 2.06e+06 assign (resid 47 and name HE# ) (resid 58 and name HD# ) 3.3 1.5 1.5! 3.38e+00 7.77e+04 -1.20e+06 assign (resid 51 and name HZ ) (resid 50 and name HG1# ) 3.3 1.5 1.5! 3.39e+00 7.63e+04 -5.72e+06 assign (resid 64 and name HE3 ) (resid 68 and name HD2# ) 3.3 1.5 1.5! 3.43e+00 7.20e+04 -4.98e+06 assign (resid 51 and name HD# ) (resid 69 and name HD1# ) 3.3 1.5 1.5! 3.43e+00 7.16e+04 3.10e+06 assign (resid 51 and name HD# ) (resid 69 and name HG ) 3.3 1.5 1.5! 3.44e+00 6.97e+04 -5.10e+06 assign (resid 50 and name HG1# ) (resid 47 and name HA ) 3.3 1.5 1.5! 3.46e+00 6.78e+04 -5.29e+06 assign (resid 33 and name HG2# ) (resid 20 and name HG1# ) 3.3 1.5 1.5! 3.46e+00 6.72e+04 3.16e+06 assign (resid 58 and name HE# ) (resid 70 and name HG# ) 3.8 2.0 1.5! 3.65e+00 4.89e+04 -6.09e+06 assign (resid 58 and name HZ ) (resid 70 and name HG# ) 3.3 1.5 1.5! 3.61e+00 5.24e+04 1.43e+07 assign (resid 58 and name HD# ) (resid 69 and name HD2# ) 3.3 1.5 1.5! 3.48e+00 6.55e+04 -6.27e+06 assign (resid 47 and name HD# ) (resid 55 and name HN ) 3.3 1.5 1.5! 3.48e+00 6.52e+04 -3.00e+06 assign (resid 55 and name HD# ) (resid 55 and name HN ) 3.8 2.0 1.5! obs assign (resid 33 and name HG2# ) (resid 29 and name HD2# ) 2.8 1.0 1.0! 3.49e+00 6.44e+04 2.41e+06* assign (resid 51 and name HD# ) (resid 47 and name HD# ) 3.3 1.5 1.5! 3.50e+00 6.38e+04 -6.90e+06 assign (resid 47 and name HZ ) (resid 47 and name HD# ) 3.3 1.5 1.5! 3.56e+00 5.68e+04 -5.03e+06 assign (resid 22 and name HN ) (resid 21 and name HD2# ) 3.8 2.0 1.5! 3.63e+00 5.12e+04 -4.64e+06 assign (resid 22 and name HN ) (resid 29 and name HD2# ) 3.3 1.5 1.5! obs assign (resid 70 and name HN ) (resid 69 and name HD1# ) 3.8 2.0 1.5! 3.66e+00 4.86e+04 -1.01e+06 assign (resid 70 and name HN ) (resid 69 and name HD2# ) 3.8 2.0 1.5! obs assign (resid 55 and name HE ) (resid 55 and name HG# ) 3.3 1.5 1.5! 3.66e+00 4.86e+04 -4.20e+05 assign (resid 63 and name HN ) (resid 63 and name HD## ) 3.3 1.5 1.5! 3.70e+00 4.50e+04 1.02e+06 assign (resid 47 and name HN ) (resid 42 and name HD1# ) 3.3 1.5 1.5! 3.76e+00 4.13e+04 2.26e+05 assign (resid 47 and name HN ) (resid 44 and name HB# ) 3.8 2.0 1.5! obs assign (resid 58 and name HZ ) (resid 69 and name HD1# ) 3.8 2.0 1.5! 3.79e+00 3.92e+04 -6.66e+05 assign (resid 51 and name HE# ) (resid 58 and name HE# ) 3.3 1.5 1.5! 3.94e+00 3.10e+04 1.30e+06* assign (resid 51 and name HD# ) (resid 58 and name HE# ) 3.3 1.5 1.5! 3.94e+00 3.09e+04 -1.23e+06* assign (resid 47 and name HN ) (resid 42 and name HD2# ) 3.8 2.0 1.5! 4.07e+00 2.55e+04 -1.11e+06 assign (resid 76 and name HN ) (resid 75 and name HG ) 3.8 2.0 1.5! 4.10e+00 2.46e+04 1.23e+06 assign (resid 47 and name HD# ) (resid 51 and name HE# ) 2.8 1.0 1.0! 4.17e+00 2.20e+04 8.14e+07 assign (resid 33 and name HG2# ) (resid 29 and name HD1# ) 3.3 1.5 1.0! 4.25e+00 1.98e+04 5.04e+06* assign (resid 58 and name HZ ) (resid 58 and name HD# ) 3.3 1.5 1.5! 4.32e+00 1.80e+04 1.84e+07 assign (resid 59 and name HB# ) (resid 58 and name HD# ) 3.3 1.5 1.5! obs assign (resid 63 and name HN ) (resid 63 and name HB# ) 3.3 1.5 1.5! 4.44e+00 1.52e+04 1.24e+07 assign (resid 18 and name HN ) (resid 42 and name HD2# ) 3.8 2.0 1.5! 5.70e+00 3.40e+03 3.76e+06 assign (resid 18 and name HN ) (resid 19 and name HB# ) 3.8 2.0 1.5! obs assign (resid 13 and name HN ) (resid 12 and name HG# ) 3.3 1.5 1.5! nan -1.96e+04 7.57e+06* assign (resid 17 and name HB1 ) (resid 20 and name HG2# ) 3.8 2.0 1.5! observed assign (resid 17 and name HB2 ) (resid 20 and name HG2# ) 3.3 1.5 1.5! observed assign (resid 21 and name HD1# ) (resid 33 and name HG1# ) 3.3 1.5 1.5! observed assign (resid 21 and name HD1# ) (resid 33 and name HG2# ) 3.8 2.0 1.5! observed assign (resid 16 and name HB2 ) (resid 21 and name HD1# ) 3.3 1.5 1.5! observed assign (resid 16 and name HB2 ) (resid 17 and name HD# ) 3.8 2.0 1.5! observed assign (resid 16 and name HB1 ) (resid 20 and name HG1# ) 3.3 1.5 1.5! observed assign (resid 41 and name HB2 ) (resid 21 and name HD1# ) 2.8 1.0 1.0! observed assign (resid 58 and name HA ) (resid 61 and name HD1# ) 2.8 1.0 1.0! observed assign (resid 69 and name HD1# ) (resid 61 and name HD2# ) 2.8 1.0 1.0! observed assign (resid 42 and name HD1# ) (resid 42 and name HA ) 3.8 2.0 1.5! observed assign (resid 37 and name HG# ) (resid 37 and name HD# ) 2.8 1.0 1.0! observed assign (resid 37 and name HB1 ) (resid 37 and name HD# ) 3.3 1.5 1.5! observed assign (resid 53 and name HG# ) (resid 53 and name HB1 ) 2.8 1.0 1.0! obs assign (resid 53 and name HG# ) (resid 53 and name HB2 ) 2.8 1.0 1.0! obs assign (resid 65 and name HB# ) (resid 61 and name HD1# ) 3.8 2.0 1.5! observed assign (resid 65 and name HB# ) (resid 61 and name HD2# ) 3.8 2.0 1.5! observed assign (resid 65 and name HB# ) (resid 61 and name HB# ) 3.8 2.0 1.5! observed assign (resid 17 and name HG# ) (resid 20 and name HG2# ) 3.3 1.5 1.5! observed can be 2.8 assign (resid 16 and name HN ) (resid 21 and name HD2# ) 3.8 2.0 1.5! observed assign (resid 16 and name HN ) (resid 33 and name HG2# ) 3.8 2.0 1.5! observed assign (resid 21 and name HA ) (resid 29 and name HA ) 2.8 1.0 1.0! observed assign (resid 61 and name HD1# ) (resid 69 and name HD1# ) 2.8 1.0 1.0! obs assign (resid 51 and name HD# ) (resid 75 and name HD## ) 3.8 2.0 1.5! 4.77e+00 9.88e+03 2.13e+06 assign (resid 73 and name HN ) (resid 75 and name HD## ) 3.8 2.0 1.5! 4.22e+00 2.07e+04 2.64e+06 assign (resid 73 and name HN ) (resid 50 and name HG1# ) 3.8 2.0 1.5! obs assign (resid 73 and name HN ) (resid 73 and name HG# ) 2.8 1.0 1.0! obs assign (resid 16 and name HE# ) (resid 21 and name HD1# ) 3.3 1.5 1.5! 3.43e+00 7.20e+04 -5.38e+06 assign (resid 76 and name HE# ) (resid 67 and name HB1 ) 3.3 1.5 1.5! 3.37e+00 7.95e+04 -7.23e+06 assign (resid 47 and name HD# ) (resid 39 and name HB# ) 3.3 1.5 1.5! obs assign (resid 51 and name HE# ) (resid 70 and name HG# ) 3.3 1.5 1.5! 3.30e+00 9.03e+04 -9.18e+06 assign (resid 58 and name HE# ) (resid 61 and name HD1# ) 3.3 1.5 1.5! 3.23e+00 1.02e+05 -1.21e+06 assign (resid 50 and name HG1# ) (resid 51 and name HB1 ) 3.3 1.5 1.5! 3.16e+00 1.16e+05 -9.56e+06 assign (resid 50 and name HG1# ) (resid 18 and name HD## ) 3.3 1.5 1.5! obs assign (resid 21 and name HN ) (resid 21 and name HD2# ) 3.3 1.5 1.5! 3.07e+00 1.38e+05 -1.09e+07 assign (resid 61 and name HD1# ) (resid 61 and name HA ) 3.3 1.5 1.5! 3.07e+00 1.40e+05 -1.49e+07 assign (resid 58 and name HD# ) (resid 61 and name HD1# ) 2.8 1.0 1.0! 2.90e+00 1.96e+05 4.42e+06 assign (resid 51 and name HD# ) (resid 69 and name HB2 ) 3.3 1.5 1.5! obs assign (resid 51 and name HD# ) (resid 69 and name HB1 ) 3.3 1.5 1.5! obs assign (resid 70 and name HD# ) (resid 70 and name HG# ) 2.8 1.0 1.0! 2.85e+00 2.15e+05 -7.88e+06 assign (resid 45 and name HG# ) (resid 45 and name HA ) 2.8 1.0 1.0! 2.81e+00 2.36e+05 -2.41e+07 assign (resid 51 and name HZ ) (resid 75 and name HD## ) 2.8 1.0 1.0! 2.79e+00 2.48e+05 2.02e+07 assign (resid 35 and name HD# ) (resid 35 and name HG# ) 2.8 1.0 1.0! obs assign (resid 26 and name HB# ) (resid 35 and name HG# ) 3.3 1.5 1.5! obs assign (resid 26 and name HB# ) (resid 29 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 35 and name HD# ) (resid 35 and name HB# ) 2.8 1.0 1.0! obs assign (resid 33 and name HG1# ) (resid 35 and name HB# ) 3.8 2.0 1.5! obs assign (resid 35 and name HD# ) (resid 35 and name HA ) 3.3 1.5 1.5! obs assign (resid 35 and name HD# ) (resid 33 and name HG1# ) 3.3 1.5 1.5! obs assign (resid 35 and name HG# ) (resid 29 and name HD1# ) 2.8 1.0 1.0! obs assign (resid 35 and name HB# ) (resid 29 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 35 and name HD# ) (resid 29 and name HD1# ) 3.3 1.5 1.5! obs assign (resid 58 and name HD# ) (resid 69 and name HB1 ) 3.8 2.0 1.5! 3.17e+00 1.14e+05 -1.23e+07 assign (resid 51 and name HE# ) (resid 75 and name HD## ) 2.8 1.0 1.0! 2.72e+00 2.88e+05 5.76e+06 assign (resid 29 and name HD1# ) (resid 29 and name HB1 ) 2.8 1.0 1.0! 2.72e+00 2.90e+05 3.09e+07 assign (resid 29 and name HD1# ) (resid 28 and name HB# ) 2.8 1.0 1.0! try assign (resid 51 and name HE# ) (resid 69 and name HB1 ) 2.8 1.0 1.0! obs assign (resid 61 and name HD2# ) (resid 61 and name HA ) 2.3 0.5 1.0! 2.45e+00 5.43e+05 -3.26e+07 assign (resid 62 and name HD# ) (resid 61 and name HA ) 2.8 1.0 1.0! 2.52e+00 4.58e+05 1.34e+06 assign (resid 75 and name HB# ) (resid 75 and name HA ) 3.3 1.5 1.5! 2.98e+00 1.65e+05 -1.53e+07
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