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 |
|
|
555656 |
2m2b   |
18905 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 30.6
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 47.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 41.499
_Stereo_assign_list.Total_e_high_states 101.554
_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 4 GLY QA 35 no 90.0 80.8 0.011 0.014 0.003 1 0 no 0.276 0 0
1 5 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 22 no 70.0 38.6 0.049 0.127 0.078 6 1 no 0.898 0 2
1 11 LEU QD 31 no 70.0 29.4 0.142 0.485 0.342 3 0 yes 1.010 1 17
1 14 GLY QA 30 no 60.0 39.6 0.041 0.104 0.063 3 0 no 0.543 0 3
1 23 ASN QD 24 yes 100.0 99.8 2.903 2.909 0.006 5 0 no 0.105 0 0
1 28 LEU QD 16 yes 90.0 88.1 3.897 4.426 0.528 12 1 yes 1.410 3 11
1 30 ASN QD 19 yes 100.0 99.6 0.724 0.726 0.003 10 2 no 0.169 0 0
1 31 LEU QD 2 no 55.0 75.2 5.300 7.048 1.748 25 5 yes 2.234 46 107
1 32 ASN QD 20 yes 80.0 55.8 0.407 0.728 0.322 10 6 yes 1.158 2 7
1 41 LEU QD 3 yes 90.0 90.9 1.079 1.188 0.109 20 4 no 0.695 0 4
1 44 LEU QD 4 no 70.0 56.2 4.329 7.704 3.375 20 5 yes 2.609 49 72
1 49 VAL QG 21 yes 80.0 36.6 0.328 0.898 0.570 6 0 yes 1.544 4 7
1 50 LEU QD 11 yes 90.0 89.2 0.771 0.865 0.093 16 6 no 0.768 0 3
1 54 ASN QD 13 yes 95.0 70.8 0.909 1.282 0.374 14 5 yes 1.098 1 3
1 55 VAL QG 12 no 45.0 5.2 0.314 6.067 5.753 15 2 yes 2.677 37 58
1 57 VAL QG 8 no 55.0 39.5 4.730 11.968 7.237 19 5 yes 2.456 56 86
1 64 GLN QE 23 no 90.0 99.4 0.345 0.348 0.002 5 0 no 0.086 0 0
1 65 LEU QD 6 yes 90.0 92.3 8.338 9.034 0.696 19 3 yes 2.125 3 11
1 66 ASN QD 14 no 95.0 67.8 1.012 1.494 0.482 13 6 no 0.585 0 2
1 68 GLY QA 32 no 100.0 99.9 1.164 1.164 0.001 3 1 no 0.083 0 0
1 69 PHE QD 29 no 25.0 24.5 0.003 0.013 0.010 3 0 no 0.351 0 0
1 73 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 LEU QD 10 no 55.0 5.6 0.283 5.060 4.778 16 4 yes 1.982 38 66
1 81 GLN QE 26 yes 80.0 91.9 0.820 0.892 0.072 5 1 no 0.335 0 0
1 82 LEU QD 7 no 55.0 12.4 0.664 5.370 4.706 19 5 yes 2.240 30 77
1 83 LEU QD 1 yes 90.0 89.5 7.663 8.562 0.899 27 8 yes 1.374 6 22
1 84 GLN QE 34 no 15.0 99.0 0.056 0.056 0.001 1 0 no 0.063 0 0
1 86 LEU QD 9 no 70.0 53.3 5.568 10.450 4.882 17 5 yes 3.306 54 80
1 87 GLN QE 17 no 40.0 18.2 0.027 0.150 0.123 12 6 no 0.080 0 0
1 89 LEU QD 15 no 95.0 86.3 3.814 4.420 0.605 12 1 yes 1.873 2 2
1 93 LEU QD 18 no 65.0 64.8 2.630 4.060 1.429 11 3 yes 2.231 11 26
1 97 GLY QA 28 no 100.0 98.8 0.092 0.093 0.001 3 0 no 0.072 0 0
1 101 ASN QD 25 no 95.0 99.9 0.641 0.642 0.001 5 1 no 0.082 0 0
1 102 VAL QG 5 no 60.0 14.4 0.373 2.582 2.209 20 10 yes 1.526 19 36
1 125 VAL QG 27 no 45.0 100.0 0.627 0.627 0.000 4 0 no 0.018 0 0
stop_
save_
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