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 |
|
|
524173 |
2lc7   |
17600 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 0.381
_Stereo_assign_list.Total_e_high_states 20.051
_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 6 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 28 no 100.0 99.4 0.001 0.001 0.000 5 0 no 0.091 0 0
1 10 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 11 LEU QB 24 no 100.0 95.1 0.152 0.160 0.008 6 0 no 0.146 0 0
1 12 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 38 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0
1 18 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PHE QB 15 no 100.0 95.7 0.013 0.013 0.001 7 0 no 0.079 0 0
1 22 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 24 ARG QB 14 no 100.0 100.0 1.502 1.502 0.000 8 3 no 0.032 0 0
1 24 ARG QG 1 no 100.0 48.6 0.015 0.032 0.016 16 8 no 0.216 0 0
1 30 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 23 no 100.0 100.0 2.592 2.592 0.001 6 0 no 0.055 0 0
1 37 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 34 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.213 0 0
1 38 LYS QB 26 no 100.0 99.7 0.351 0.352 0.001 6 1 no 0.057 0 0
1 38 LYS QG 9 no 95.0 99.8 0.667 0.668 0.001 9 1 no 0.095 0 0
1 39 GLN QB 12 no 100.0 98.5 0.442 0.449 0.007 9 4 no 0.142 0 0
1 40 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 41 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PHE QB 16 no 100.0 100.0 1.500 1.500 0.000 7 3 no 0.019 0 0
1 45 SER QB 6 no 100.0 0.0 0.000 0.031 0.031 10 6 no 0.216 0 0
1 46 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 22 no 80.0 75.5 0.036 0.047 0.012 6 0 no 0.267 0 0
1 52 LEU QB 21 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.191 0 0
1 54 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASN QB 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.165 0 0
1 63 ASP QB 2 no 100.0 100.0 1.157 1.157 0.000 13 1 no 0.024 0 0
1 64 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 20 no 100.0 100.0 1.429 1.429 0.000 6 0 no 0.033 0 0
1 67 GLU QG 3 no 100.0 99.4 0.295 0.297 0.002 11 0 no 0.115 0 0
1 72 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLU QG 18 no 90.0 0.0 0.000 0.007 0.007 6 0 no 0.111 0 0
1 76 LYS QB 13 no 100.0 99.9 0.070 0.070 0.000 8 2 no 0.036 0 0
1 76 LYS QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QB 10 no 100.0 100.0 1.783 1.783 0.000 9 2 no 0.030 0 0
1 83 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 MET QB 5 no 95.0 85.4 1.233 1.443 0.211 10 2 no 0.530 0 1
1 84 MET QG 7 no 30.0 75.6 0.091 0.120 0.029 9 0 no 0.214 0 0
1 85 MET QB 8 no 100.0 99.6 1.366 1.373 0.006 9 1 no 0.101 0 0
1 85 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 88 ASN QB 4 no 100.0 99.9 1.663 1.665 0.002 11 1 no 0.093 0 0
1 92 LEU QB 11 no 100.0 99.7 3.312 3.321 0.009 9 3 no 0.135 0 0
1 97 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 30 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 98 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 102 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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