NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
376976 |
1fyj   |
4634 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fyj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 20
_Stereo_assign_list.Total_e_low_states 0.521
_Stereo_assign_list.Total_e_high_states 20.792
_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 2 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 LEU QB 14 no 95.0 87.4 0.029 0.033 0.004 10 4 no 0.252 0 0
1 3 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 7 ASN QB 13 no 50.0 31.4 0.004 0.013 0.009 10 3 no 0.154 0 0
1 8 ARG QB 16 no 40.0 95.3 0.020 0.021 0.001 9 1 no 0.082 0 0
1 9 VAL QG 1 no 100.0 99.6 4.757 4.776 0.019 41 7 no 0.227 0 0
1 11 VAL QG 7 no 80.0 97.2 0.739 0.760 0.021 14 4 no 0.320 0 0
1 14 ASP QB 27 no 100.0 99.9 2.099 2.100 0.002 7 1 no 0.085 0 0
1 15 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 16 VAL QG 6 no 40.0 22.5 0.001 0.006 0.005 15 1 no 0.133 0 0
1 17 ARG QB 37 no 90.0 92.8 0.071 0.076 0.005 4 0 no 0.237 0 0
1 17 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 GLU QB 21 no 100.0 85.0 0.336 0.395 0.059 8 1 no 0.305 0 0
1 19 LEU QB 8 no 95.0 94.6 0.089 0.094 0.005 14 5 no 0.310 0 0
1 19 LEU QD 2 no 65.0 98.7 0.128 0.129 0.002 20 8 no 0.125 0 0
1 20 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 23 LYS QB 46 no 100.0 87.6 1.009 1.152 0.143 2 0 no 0.430 0 0
1 25 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 27 GLU QG 32 no 100.0 96.6 0.646 0.669 0.022 5 0 no 0.294 0 0
1 28 ASP QB 4 no 100.0 99.0 2.675 2.701 0.026 19 6 no 0.228 0 0
1 29 VAL QG 3 no 90.0 70.9 0.001 0.002 0.001 19 4 no 0.131 0 0
1 30 ASP QB 20 no 100.0 99.9 0.901 0.902 0.001 8 0 no 0.033 0 0
1 33 VAL QG 12 no 100.0 93.7 0.847 0.904 0.057 10 0 no 0.283 0 0
1 35 GLN QB 26 no 50.0 52.5 0.045 0.087 0.041 7 0 no 0.258 0 0
1 36 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0
1 36 LEU QD 15 no 5.0 99.5 0.004 0.004 0.000 10 6 no 0.020 0 0
1 37 LEU QB 17 no 100.0 100.0 0.084 0.084 0.000 9 2 no 0.309 0 0
1 37 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 39 LEU QB 9 no 100.0 100.0 0.728 0.728 0.000 14 7 no 0.000 0 0
1 39 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 40 LYS QB 19 no 60.0 67.5 0.069 0.102 0.033 8 0 no 0.352 0 0
1 42 GLU QB 25 no 100.0 99.9 1.634 1.635 0.001 7 0 no 0.043 0 0
1 43 TYR QB 5 no 100.0 33.4 0.003 0.008 0.005 16 2 no 0.236 0 0
1 45 GLU QB 31 no 100.0 99.9 1.438 1.440 0.002 5 0 no 0.087 0 0
1 46 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.051 0 0
1 49 GLN QB 30 no 90.0 91.3 0.176 0.193 0.017 6 0 no 0.400 0 0
1 50 GLU QB 29 no 100.0 98.3 1.353 1.376 0.023 6 0 no 0.435 0 0
1 51 TYR QB 10 no 100.0 30.1 0.001 0.002 0.002 12 0 no 0.122 0 0
1 52 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PRO QD 24 no 100.0 97.1 0.386 0.397 0.012 7 0 no 0.157 0 0
stop_
save_
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