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 |
|
|
527124 |
2ll0   |
18018 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 31.8
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.150
_Stereo_assign_list.Total_e_high_states 129.856
_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 15 PHE QD 14 no 95.0 94.9 30.925 32.594 1.669 7 1 yes 4.047 3 5
1 21 LEU QD 13 yes 90.0 87.3 0.482 0.552 0.070 8 1 no 0.785 0 2
1 22 ASN QD 9 no 50.0 7.7 0.053 0.685 0.632 10 3 yes 1.433 4 16
1 23 PHE QD 22 no 45.0 81.1 0.062 0.076 0.014 1 0 no 0.340 0 0
1 30 ASN QD 18 yes 95.0 87.3 0.556 0.637 0.081 4 2 no 0.088 0 0
1 32 LEU QD 6 no 65.0 48.6 3.277 6.746 3.469 16 5 yes 2.459 45 67
1 33 LEU QD 5 no 60.0 38.4 1.070 2.785 1.715 21 6 yes 1.690 11 30
1 39 GLY QA 16 no 100.0 99.0 0.666 0.673 0.007 5 1 no 0.092 0 0
1 40 LEU QD 2 yes 100.0 99.7 7.254 7.277 0.023 29 7 no 0.132 0 0
1 41 LEU QD 3 no 55.0 9.2 0.520 5.627 5.107 26 3 yes 1.731 50 73
1 42 GLY QA 21 no 100.0 92.8 0.063 0.068 0.005 2 0 no 0.091 0 0
1 45 GLY QA 17 yes 85.0 91.1 0.167 0.183 0.016 4 0 no 0.387 0 0
1 53 LEU QD 15 no 85.0 97.0 6.354 6.549 0.195 6 2 no 0.829 0 7
1 55 VAL QG 12 yes 80.0 54.9 0.852 1.552 0.700 8 0 yes 2.092 6 9
1 56 VAL QG 7 no 55.0 22.6 1.918 8.471 6.553 15 2 yes 2.589 44 70
1 68 VAL QG 20 no 40.0 72.8 0.359 0.492 0.134 3 1 yes 1.644 4 5
1 72 LEU QD 11 no 70.0 57.5 6.475 11.263 4.787 9 2 yes 2.840 57 70
1 76 LEU QD 1 no 70.0 51.4 7.256 14.103 6.847 33 9 yes 2.537 32 59
1 78 GLY QA 19 yes 100.0 98.5 0.229 0.232 0.003 3 1 no 0.090 0 0
1 90 VAL QG 8 no 100.0 99.8 7.274 7.290 0.016 11 0 no 0.150 0 0
1 92 LEU QD 4 no 85.0 80.6 16.906 20.972 4.066 21 5 yes 2.466 21 31
1 99 GLN QE 10 yes 100.0 96.1 0.990 1.031 0.040 10 6 no 0.110 0 0
stop_
save_
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