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 |
|
|
603168 |
2n95   |
25881 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n95
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.306
_Stereo_assign_list.Total_e_high_states 329.332
_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 9 VAL QG 3 no 95.0 93.8 5.830 6.216 0.386 30 6 yes 1.235 3 6
1 10 LYS QB 13 no 100.0 99.7 8.324 8.352 0.028 18 2 no 0.300 0 0
1 11 CYS QB 2 no 100.0 99.9 5.488 5.492 0.005 31 6 no 0.075 0 0
1 12 GLY QA 28 no 100.0 100.0 5.533 5.535 0.002 11 4 no 0.079 0 0
1 14 CYS QB 18 no 100.0 99.6 2.113 2.122 0.009 14 1 no 0.133 0 0
1 15 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLY QA 35 no 100.0 100.0 1.413 1.413 0.000 9 6 no 0.000 0 0
1 17 VAL QG 9 no 100.0 99.9 10.078 10.085 0.006 24 10 no 0.105 0 0
1 18 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 19 GLY QA 4 no 100.0 100.0 4.888 4.889 0.001 27 9 no 0.051 0 0
1 20 LYS QG 29 no 100.0 99.9 2.396 2.397 0.001 11 5 no 0.087 0 0
1 21 TYR QB 11 no 100.0 99.8 4.014 4.020 0.006 21 10 no 0.122 0 0
1 21 TYR QD 34 no 100.0 100.0 33.669 33.670 0.001 9 3 no 0.059 0 0
1 21 TYR QE 33 no 100.0 100.0 39.309 39.313 0.004 9 3 no 0.094 0 0
1 22 LYS QB 25 no 100.0 99.7 3.072 3.080 0.008 12 5 no 0.179 0 0
1 22 LYS QG 23 no 100.0 99.5 1.705 1.713 0.008 13 3 no 0.136 0 0
1 23 CYS QB 7 no 100.0 99.7 7.524 7.546 0.022 25 8 no 0.142 0 0
1 24 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 30 no 100.0 99.9 2.883 2.886 0.003 11 6 no 0.087 0 0
1 24 PRO QG 37 no 100.0 100.0 2.041 2.041 0.000 8 2 no 0.000 0 0
1 25 LYS QG 19 no 100.0 99.9 2.672 2.676 0.004 14 4 no 0.144 0 0
1 26 CYS QB 36 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.220 0 0
1 27 GLY QA 24 no 100.0 99.9 3.291 3.293 0.002 12 1 no 0.070 0 0
1 28 VAL QG 1 no 100.0 99.9 32.242 32.271 0.029 42 13 no 0.199 0 0
1 29 ARG QB 10 no 100.0 100.0 5.991 5.991 0.000 23 10 no 0.062 0 0
1 29 ARG QD 22 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.000 0 0
1 29 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 TYR QB 5 no 100.0 99.8 3.079 3.084 0.005 26 5 no 0.117 0 0
1 30 TYR QD 14 no 100.0 100.0 27.120 27.129 0.009 17 5 no 0.124 0 0
1 30 TYR QE 17 no 100.0 100.0 32.575 32.589 0.014 15 9 no 0.128 0 0
1 31 CYS QB 6 no 100.0 99.7 3.918 3.929 0.011 26 9 no 0.120 0 0
1 32 SER QB 45 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.107 0 0
1 33 LEU QB 31 no 90.0 76.6 1.051 1.373 0.321 11 7 yes 1.690 2 3
1 33 LEU QD 26 no 0.0 0.0 0.000 0.001 0.001 12 6 no 0.082 0 0
1 34 LYS QG 32 no 90.0 89.3 2.937 3.290 0.353 9 2 no 0.681 0 3
1 35 CYS QB 12 no 100.0 100.0 3.087 3.088 0.000 18 0 no 0.059 0 0
1 36 TYR QB 8 no 100.0 100.0 5.785 5.787 0.001 25 10 no 0.082 0 0
1 36 TYR QD 21 no 100.0 100.0 34.738 34.748 0.009 14 6 no 0.130 0 0
1 36 TYR QE 38 no 100.0 99.9 25.011 25.031 0.020 8 4 no 0.312 0 0
1 37 LYS QB 41 no 100.0 100.0 1.091 1.091 0.000 5 0 no 0.022 0 0
1 37 LYS QG 20 no 95.0 98.6 0.604 0.613 0.009 14 5 no 0.312 0 0
1 38 ASP QB 16 no 100.0 99.2 0.487 0.491 0.004 16 1 no 0.081 0 0
1 41 LYS QB 27 no 100.0 100.0 0.917 0.917 0.000 11 1 no 0.030 0 0
1 41 LYS QD 44 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.089 0 0
1 41 LYS QG 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 42 HIS QB 15 no 100.0 100.0 1.150 1.150 0.000 16 1 no 0.000 0 0
1 43 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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