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 |
|
|
527186 |
2lmi   |
18118 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 17.2
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 44.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 41.916
_Stereo_assign_list.Total_e_high_states 89.686
_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 8 VAL QG 12 no 85.0 83.8 5.526 6.592 1.066 9 0 yes 2.256 7 8
1 17 GLN QE 27 no 100.0 93.2 0.006 0.006 0.000 2 2 no 0.271 0 0
1 18 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LEU QD 8 no 100.0 99.8 3.942 3.951 0.009 13 4 no 0.116 0 0
1 28 VAL QG 4 no 65.0 40.1 1.770 4.409 2.639 23 3 yes 1.770 35 76
1 30 ASN QD 9 no 70.0 25.6 0.115 0.449 0.334 11 3 yes 0.878 0 19
1 39 ASN QD 24 no 100.0 99.3 0.194 0.195 0.001 4 2 no 0.080 0 0
1 40 GLY QA 10 yes 90.0 94.4 0.580 0.614 0.034 10 0 no 0.509 0 1
1 42 ASN QD 23 no 100.0 99.5 1.153 1.159 0.006 4 1 no 0.096 0 0
1 43 GLY QA 11 yes 100.0 98.8 0.414 0.420 0.005 10 3 no 0.100 0 0
1 46 PHE QE 28 no 60.0 10.2 0.001 0.005 0.004 1 0 no 0.088 0 0
1 48 LEU QD 6 no 70.0 65.8 4.087 6.209 2.122 20 7 yes 2.649 8 26
1 49 ASN QD 13 no 50.0 76.4 0.235 0.308 0.073 8 2 no 0.659 0 2
1 52 GLY QA 16 no 65.0 91.5 0.507 0.554 0.047 7 5 no 0.100 0 0
1 56 GLY QA 25 no 75.0 75.3 0.411 0.545 0.134 3 2 no 0.773 0 5
1 66 GLN QE 26 no 40.0 99.3 0.041 0.041 0.000 2 1 no 0.071 0 0
1 68 VAL QG 1 yes 75.0 74.2 9.182 12.376 3.194 30 3 yes 1.777 25 45
1 69 GLN QE 17 yes 95.0 64.5 1.010 1.567 0.557 6 3 no 0.000 0 0
1 72 LEU QD 3 no 40.0 13.2 1.026 7.789 6.763 24 6 yes 2.688 42 75
1 80 GLY QA 21 no 100.0 49.1 0.424 0.863 0.439 5 2 yes 1.322 3 9
1 81 GLN QE 20 no 100.0 95.3 3.878 4.070 0.192 5 2 yes 1.368 2 3
1 84 VAL QG 5 no 50.0 18.8 1.350 7.194 5.844 20 5 yes 2.433 29 41
1 86 VAL QG 2 no 55.0 13.5 1.986 14.669 12.682 30 4 yes 3.469 67 104
1 90 ASN QD 19 no 100.0 97.5 0.238 0.244 0.006 5 1 no 0.172 0 0
1 91 ASN QD 18 yes 95.0 99.6 0.946 0.950 0.004 5 1 no 0.095 0 0
1 97 LEU QD 15 no 60.0 1.0 0.024 2.347 2.323 7 2 yes 1.727 11 19
1 101 LEU QD 7 no 85.0 73.8 6.386 8.654 2.268 16 5 yes 3.594 14 18
1 102 GLN QE 22 no 100.0 99.8 2.146 2.150 0.004 4 1 no 0.083 0 0
1 103 VAL QG 14 no 45.0 14.3 0.193 1.356 1.163 7 0 yes 1.776 6 25
stop_
save_
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