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 |
|
|
586759 |
2mv3   |
25241 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 16.728
_Stereo_assign_list.Total_e_high_states 289.949
_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 LEU QD 23 no 100.0 62.3 4.730 7.590 2.860 4 1 yes 2.299 14 14
1 13 GLU QG 43 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.053 0 0
1 19 ASP QB 40 no 100.0 100.0 3.092 3.092 0.000 3 2 no 0.012 0 0
1 20 LEU QD 17 no 100.0 100.0 2.158 2.158 0.000 5 2 no 0.000 0 0
1 22 SER QB 39 no 95.7 100.0 0.217 0.217 0.000 3 2 no 0.012 0 0
1 23 PRO QB 45 no 100.0 100.0 2.281 2.281 0.000 2 1 no 0.023 0 0
1 23 PRO QD 15 no 100.0 100.0 0.129 0.129 0.000 5 0 no 0.000 0 0
1 23 PRO QG 52 no 100.0 100.0 1.523 1.523 0.000 1 0 no 0.000 0 0
1 26 GLN QE 5 no 100.0 100.0 2.114 2.114 0.000 12 2 no 0.012 0 0
1 26 GLN QG 29 no 100.0 100.0 0.456 0.456 0.000 3 0 no 0.000 0 0
1 29 PHE QD 30 no 100.0 100.0 1.241 1.241 0.000 3 1 no 0.000 0 0
1 29 PHE QE 19 no 100.0 100.0 29.494 29.494 0.000 5 3 no 0.017 0 0
1 30 TYR QB 41 no 100.0 100.0 0.113 0.113 0.000 3 3 no 0.000 0 0
1 30 TYR QD 8 no 100.0 100.0 34.062 34.064 0.002 9 5 no 0.055 0 0
1 30 TYR QE 24 no 100.0 96.9 14.983 15.469 0.486 4 2 yes 2.399 2 2
1 32 LEU QD 28 no 34.8 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 33 LEU QB 38 no 100.0 100.0 1.077 1.077 0.000 3 2 no 0.000 0 0
1 33 LEU QD 3 no 100.0 100.0 6.683 6.683 0.000 15 12 no 0.000 0 0
1 34 LEU QD 4 no 100.0 100.0 7.247 7.247 0.000 14 6 no 0.000 0 0
1 38 TYR QB 25 no 100.0 100.0 0.293 0.293 0.000 4 3 no 0.011 0 0
1 38 TYR QD 55 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 TYR QE 54 no 60.9 42.6 1.219 2.860 1.642 1 1 yes 2.019 14 14
1 39 PRO QB 12 no 100.0 100.0 2.798 2.798 0.000 7 3 no 0.012 0 0
1 39 PRO QD 9 no 100.0 100.0 2.070 2.070 0.000 7 1 no 0.000 0 0
1 41 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 TYR QD 37 no 100.0 100.0 18.498 18.498 0.000 3 2 no 0.009 0 0
1 42 VAL QG 1 no 100.0 100.0 7.716 7.716 0.000 20 11 no 0.000 0 0
1 43 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 45 ARG QB 51 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 45 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 46 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 PHE QD 35 no 91.3 89.2 6.967 7.812 0.845 3 2 yes 2.308 6 6
1 46 PHE QE 7 no 91.3 90.9 66.761 73.442 6.681 10 6 yes 4.055 18 18
1 49 PRO QD 22 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 53 SER QB 34 no 47.8 5.5 0.027 0.486 0.459 3 2 no 0.000 0 0
1 54 SER QB 44 no 100.0 100.0 2.206 2.206 0.000 2 1 no 0.024 0 0
1 55 PRO QD 21 no 100.0 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0
1 57 CYS QB 18 no 100.0 29.4 1.145 3.893 2.747 5 3 no 0.000 0 0
1 58 MET QB 33 no 100.0 100.0 0.880 0.880 0.000 3 2 no 0.000 0 0
1 60 LEU QB 32 no 100.0 99.7 0.590 0.592 0.002 3 2 no 0.055 0 0
1 60 LEU QD 6 no 100.0 100.0 4.737 4.737 0.000 12 3 no 0.000 0 0
1 61 TYR QB 47 no 100.0 85.3 1.582 1.855 0.273 2 2 no 0.000 0 0
1 61 TYR QD 31 no 100.0 100.0 15.640 15.640 0.000 3 2 no 0.010 0 0
1 61 TYR QE 13 no 100.0 96.9 22.660 23.387 0.728 6 3 no 0.000 0 0
1 65 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QD 2 no 100.0 100.0 2.789 2.789 0.000 15 10 no 0.000 0 0
1 66 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 ARG QD 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 70 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 ARG QD 16 no 21.7 100.0 0.046 0.046 0.000 5 2 no 0.000 0 0
1 73 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 11 no 100.0 100.0 0.372 0.372 0.000 7 3 no 0.000 0 0
1 81 LEU QB 49 no 100.0 100.0 1.328 1.328 0.000 1 0 no 0.000 0 0
1 81 LEU QD 10 no 100.0 100.0 1.250 1.250 0.000 7 2 no 0.000 0 0
stop_
save_
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