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 |
|
|
380552 |
1ihq   |
4995 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ihq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 10
_Stereo_assign_list.Total_e_low_states 0.136
_Stereo_assign_list.Total_e_high_states 0.219
_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 SER QB 62 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.310 0 0
1 8 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 17 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 17 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 18 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 18 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 GLN QB 70 no 100.0 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0
1 20 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 GLN QG 4 no 100.0 0.0 0.000 0.018 0.018 17 0 no 0.220 0 0
1 21 ASN QB 8 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.045 0 0
1 21 ASN QD 12 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 24 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.036 0 0
1 24 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 25 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.040 0 0
1 25 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 26 ASN QB 11 no 100.0 0.0 0.000 0.002 0.002 13 0 no 0.062 0 0
1 26 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 27 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 30 ARG QB 52 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.033 0 0
1 30 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 30 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 31 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 51 no 100.0 0.0 0.000 0.006 0.006 5 0 no 0.118 0 0
1 33 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.047 0 0
1 34 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 36 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 GLU QB 21 no 0.0 0.0 0.000 0.015 0.015 10 0 no 0.200 0 0
1 38 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
2 6 SER QB 59 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.160 0 0
2 8 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 11 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 13 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 17 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 17 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 18 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
2 18 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
2 18 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 19 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 20 GLN QB 67 no 100.0 100.0 0.045 0.045 0.000 3 0 no 0.000 0 0
2 20 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 20 GLN QG 3 no 100.0 0.0 0.000 0.022 0.022 17 0 no 0.195 0 0
2 21 ASN QB 7 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.100 0 0
2 21 ASN QD 10 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
2 24 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 24 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 25 GLU QB 40 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.106 0 0
2 25 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 26 ASN QB 9 no 100.0 0.0 0.000 0.016 0.016 13 0 no 0.361 0 0
2 26 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
2 27 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 30 ARG QB 48 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.025 0 0
2 30 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
2 30 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 31 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 31 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 32 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 LYS QB 47 no 100.0 0.0 0.000 0.005 0.005 5 0 no 0.119 0 0
2 33 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 34 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.017 0 0
2 34 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 35 VAL QG 1 no 20.0 100.0 0.000 0.000 0.000 18 0 no 0.000 0 0
2 36 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 37 GLU QB 17 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.102 0 0
2 38 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
stop_
save_
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