NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564316 |
2m8z   |
19277 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.561
_Stereo_assign_list.Total_e_high_states 73.252
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 DG Q2' 3 no 100.0 91.6 0.703 0.767 0.064 24 2 no 0.466 0 0
1 1 DG Q2 56 no 100.0 100.0 2.022 2.022 0.000 1 0 no 0.022 0 0
1 2 DG Q2' 4 no 100.0 98.7 3.845 3.895 0.050 24 3 no 0.360 0 0
1 2 DG Q2 55 no 100.0 100.0 1.610 1.610 0.000 1 0 no 0.014 0 0
1 3 DT Q2' 9 no 100.0 98.8 0.398 0.403 0.005 19 1 no 0.163 0 0
1 3 DT Q5' 36 no 100.0 0.0 0.000 0.021 0.021 8 0 no 0.185 0 0
1 4 DT Q2' 18 no 100.0 98.3 1.943 1.976 0.034 16 0 no 0.195 0 0
1 4 DT Q5' 32 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.104 0 0
1 5 DG Q2' 8 no 100.0 99.6 1.137 1.142 0.005 21 4 no 0.124 0 0
1 5 DG Q2 54 no 100.0 100.0 0.942 0.943 0.000 1 0 no 0.041 0 0
1 6 DG Q2' 12 no 100.0 99.9 2.723 2.725 0.002 18 4 no 0.062 0 0
1 6 DG Q2 53 no 100.0 99.9 1.259 1.261 0.002 1 0 no 0.103 0 0
1 6 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 DC Q2' 31 no 100.0 100.0 1.722 1.722 0.000 12 0 no 0.020 0 0
1 7 DC Q4 34 no 100.0 100.0 1.857 1.858 0.000 9 0 no 0.027 0 0
1 8 DG Q2' 23 no 100.0 98.7 0.685 0.694 0.009 14 2 no 0.097 0 0
1 8 DG Q2 52 no 100.0 100.0 1.358 1.358 0.000 1 0 no 0.000 0 0
1 9 DC Q2' 15 no 100.0 99.9 2.258 2.260 0.003 17 3 no 0.047 0 0
1 9 DC Q4 26 no 100.0 99.9 1.929 1.931 0.002 14 4 no 0.073 0 0
1 10 DG Q2' 28 no 100.0 99.7 1.022 1.026 0.003 13 1 no 0.066 0 0
1 10 DG Q2 51 no 100.0 100.0 1.523 1.523 0.000 1 0 no 0.000 0 0
1 11 DA Q2' 33 no 100.0 100.0 1.186 1.186 0.000 10 0 no 0.000 0 0
1 11 DA Q6 50 no 100.0 100.0 1.619 1.620 0.001 1 0 no 0.027 0 0
1 12 DA Q2' 27 no 100.0 99.5 1.363 1.370 0.007 13 0 no 0.103 0 0
1 12 DA Q6 49 no 100.0 100.0 2.564 2.564 0.000 1 0 no 0.032 0 0
1 13 DG Q2' 30 no 100.0 100.0 1.655 1.655 0.000 12 0 no 0.035 0 0
1 14 DC Q2' 19 no 100.0 99.7 0.725 0.727 0.002 16 4 no 0.081 0 0
1 14 DC Q5' 25 no 100.0 0.0 0.000 0.009 0.009 14 4 no 0.181 0 0
1 15 DA Q2' 6 no 100.0 68.7 0.468 0.681 0.213 23 4 no 0.531 0 4
1 15 DA Q5' 24 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.110 0 0
1 16 DT Q2' 13 no 100.0 100.0 0.787 0.787 0.000 17 0 no 0.003 0 0
1 16 DT Q5' 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 DT Q2' 20 no 100.0 100.0 1.146 1.146 0.000 15 0 no 0.027 0 0
1 18 DC Q2' 21 no 100.0 99.8 1.950 1.953 0.003 15 2 no 0.057 0 0
1 18 DC Q4 11 no 100.0 99.7 2.693 2.702 0.009 18 4 no 0.092 0 0
1 19 DG Q2' 22 no 100.0 98.9 1.490 1.508 0.017 14 2 no 0.141 0 0
1 19 DG Q2 48 no 100.0 100.0 1.173 1.173 0.000 1 0 no 0.009 0 0
1 19 DG Q5' 39 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.057 0 0
1 20 DC Q2' 2 no 100.0 99.8 3.556 3.562 0.006 26 7 no 0.085 0 0
1 20 DC Q4 35 no 100.0 99.8 1.517 1.519 0.002 8 0 no 0.065 0 0
1 20 DC Q5' 38 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.167 0 0
1 21 DG Q2' 17 no 100.0 98.9 1.083 1.095 0.012 17 5 no 0.130 0 0
1 21 DG Q2 47 no 100.0 100.0 2.463 2.464 0.000 1 0 no 0.020 0 0
1 21 DG Q5' 37 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.085 0 0
1 22 DG Q2' 5 no 100.0 99.6 1.265 1.269 0.005 23 3 no 0.085 0 0
1 22 DG Q2 46 no 100.0 100.0 2.122 2.122 0.000 1 0 no 0.010 0 0
1 23 DG Q2' 1 no 100.0 99.2 2.036 2.053 0.017 29 6 no 0.159 0 0
1 23 DG Q2 45 no 100.0 100.0 1.848 1.848 0.000 1 0 no 0.026 0 0
1 24 DT Q2' 7 no 100.0 99.4 2.451 2.466 0.015 22 2 no 0.217 0 0
1 24 DT Q5' 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 25 DT Q2' 14 no 100.0 99.8 1.752 1.756 0.004 17 1 no 0.080 0 0
1 25 DT Q5' 29 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.123 0 0
1 26 DG Q2' 10 no 100.0 99.6 1.482 1.488 0.005 19 4 no 0.066 0 0
1 26 DG Q2 44 no 100.0 100.0 0.481 0.481 0.000 1 0 no 0.013 0 0
1 27 DG Q2' 16 no 100.0 99.9 1.265 1.266 0.001 17 4 no 0.044 0 0
1 27 DG Q2 43 no 100.0 100.0 1.615 1.615 0.000 1 0 no 0.012 0 0
stop_
save_
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