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 |
|
|
600180 |
2nb4   |
25961 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nb4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 8.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.307
_Stereo_assign_list.Total_e_high_states 20.523
_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 PRO QB 49 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 6 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLY QA 44 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.013 0 0
1 9 PHE QB 22 no 20.0 100.0 0.003 0.003 0.000 6 1 no 0.000 0 0
1 10 ARG QB 18 no 20.0 99.1 0.181 0.183 0.002 7 2 no 0.000 0 0
1 14 GLY QA 36 no 50.0 99.8 0.009 0.009 0.000 4 0 no 0.014 0 0
1 16 ASP QB 1 yes 80.0 79.3 1.030 1.300 0.269 14 3 no 0.390 0 0
1 19 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 13 no 100.0 100.0 1.143 1.144 0.000 8 0 no 0.039 0 0
1 26 GLN QB 14 no 100.0 100.0 2.438 2.439 0.001 8 1 no 0.070 0 0
1 26 GLN QE 39 yes 100.0 100.0 0.184 0.184 0.000 4 1 no 0.000 0 0
1 28 VAL QG 11 no 100.0 100.0 2.838 2.839 0.001 9 1 no 0.046 0 0
1 30 GLN QE 50 no 30.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 GLY QA 38 no 100.0 99.9 0.826 0.827 0.001 4 1 no 0.056 0 0
1 37 GLY QA 21 no 100.0 99.4 0.786 0.791 0.005 6 1 no 0.115 0 0
1 38 GLY QA 20 no 85.0 98.9 0.102 0.103 0.001 6 0 no 0.111 0 0
1 41 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 49 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 10 no 65.0 98.4 0.196 0.200 0.003 9 1 no 0.094 0 0
1 51 ARG QB 48 no 95.0 100.0 1.364 1.364 0.000 2 0 no 0.069 0 0
1 53 GLY QA 27 no 35.0 100.0 0.026 0.026 0.000 5 0 no 0.000 0 0
1 54 ASP QB 17 no 45.0 100.0 0.053 0.053 0.000 7 1 no 0.000 0 0
1 55 GLN QE 37 yes 95.0 100.0 0.456 0.456 0.000 4 1 no 0.009 0 0
1 55 GLN QG 30 no 80.0 100.0 0.347 0.347 0.000 5 2 no 0.019 0 0
1 56 LEU QB 32 no 25.0 99.9 0.024 0.024 0.000 4 0 no 0.014 0 0
1 59 PHE QB 26 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.129 0 0
1 61 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 GLU QB 9 no 100.0 100.0 0.455 0.455 0.000 9 1 no 0.014 0 0
1 67 LEU QB 8 no 60.0 99.9 0.151 0.151 0.000 9 1 no 0.029 0 0
1 70 PHE QB 3 no 100.0 100.0 1.031 1.031 0.000 13 1 no 0.046 0 0
1 71 ASN QB 6 no 100.0 99.9 0.471 0.472 0.000 12 1 no 0.057 0 0
1 71 ASN QD 47 yes 100.0 100.0 1.439 1.439 0.000 2 0 no 0.021 0 0
1 73 VAL QG 2 no 100.0 99.4 0.454 0.457 0.003 13 0 no 0.092 0 0
1 76 ARG QB 16 no 90.0 100.0 0.369 0.369 0.000 7 0 no 0.007 0 0
1 77 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 78 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 80 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 SER QB 12 no 55.0 100.0 0.236 0.236 0.000 8 0 no 0.021 0 0
1 85 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 SER QB 5 no 5.0 27.7 0.000 0.002 0.001 12 1 no 0.097 0 0
1 90 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 91 ASP QB 4 no 100.0 98.9 1.539 1.557 0.018 13 2 no 0.390 0 0
1 92 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 VAL QG 24 no 75.0 100.0 0.764 0.764 0.000 5 0 no 0.024 0 0
1 95 MET QB 15 no 90.0 99.9 0.602 0.603 0.000 7 0 no 0.062 0 0
1 95 MET QG 19 no 95.0 100.0 0.693 0.693 0.000 6 0 no 0.039 0 0
1 102 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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