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 |
|
|
550240 |
2lua   |
18514 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lua
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.028
_Stereo_assign_list.Total_e_high_states 20.386
_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 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 2 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
1 3 PRO QB 41 no 35.0 100.0 0.020 0.020 0.000 13 7 no 0.000 0 0
1 3 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 17 13 no 0.000 0 0
1 3 PRO QG 65 no 65.0 100.0 0.039 0.039 0.000 1 1 no 0.000 0 0
1 4 LYS QB 24 no 30.0 97.6 0.014 0.014 0.000 20 10 no 0.061 0 0
1 4 LYS QD 60 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 4 LYS QG 50 no 5.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 5 PRO QB 32 no 85.0 79.6 0.012 0.015 0.003 17 11 no 0.091 0 0
1 5 PRO QD 15 no 60.0 98.4 0.019 0.019 0.000 28 19 no 0.061 0 0
1 6 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QG 29 no 10.0 97.1 0.001 0.001 0.000 18 4 no 0.021 0 0
1 7 CYS QB 8 no 100.0 100.0 1.656 1.657 0.001 32 7 no 0.046 0 0
1 8 ARG QB 28 no 60.0 99.9 0.165 0.166 0.000 18 4 no 0.061 0 0
1 10 GLY QA 34 no 100.0 100.0 0.469 0.469 0.000 16 2 no 0.022 0 0
1 11 ILE QG 19 no 15.0 92.2 0.028 0.030 0.002 23 2 no 0.086 0 0
1 13 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 14 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 16 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 16 ASN QD 49 no 10.0 100.0 0.011 0.011 0.000 10 8 no 0.000 0 0
1 18 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 18 LEU QD 48 no 65.0 99.5 0.037 0.037 0.000 10 4 no 0.039 0 0
1 21 CYS QB 26 no 100.0 99.9 1.507 1.508 0.001 19 9 no 0.052 0 0
1 22 ARG QB 7 no 75.0 99.8 0.040 0.040 0.000 33 16 no 0.028 0 0
1 22 ARG QG 20 no 5.0 94.2 0.006 0.006 0.000 23 13 no 0.046 0 0
1 23 ASN QB 27 no 100.0 100.0 0.000 0.000 0.000 19 10 no 0.049 0 0
1 23 ASN QD 16 no 100.0 100.0 0.333 0.333 0.000 27 11 no 0.000 0 0
1 24 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 ARG QB 30 no 100.0 100.0 0.575 0.575 0.000 18 5 no 0.000 0 0
1 25 ARG QG 53 no 35.0 99.4 0.007 0.007 0.000 8 1 no 0.025 0 0
1 26 CYS QB 9 no 100.0 100.0 1.252 1.252 0.000 32 15 no 0.013 0 0
1 27 PRO QB 36 no 100.0 99.8 0.149 0.149 0.000 15 10 no 0.039 0 0
1 27 PRO QD 10 no 100.0 100.0 0.718 0.718 0.000 32 19 no 0.013 0 0
1 28 CYS QB 18 no 100.0 97.7 0.082 0.084 0.002 24 15 no 0.078 0 0
1 29 TYR QB 1 no 100.0 100.0 0.050 0.050 0.000 42 21 no 0.016 0 0
1 30 LYS QB 14 no 100.0 99.9 1.112 1.114 0.002 28 7 no 0.143 0 0
1 30 LYS QG 31 no 50.0 99.8 0.078 0.079 0.000 17 6 no 0.049 0 0
1 31 SER QB 44 no 10.0 98.0 0.004 0.004 0.000 11 3 no 0.040 0 0
1 32 TYR QB 25 no 100.0 100.0 0.476 0.476 0.000 19 5 no 0.022 0 0
1 33 ASN QB 12 no 100.0 100.0 2.123 2.123 0.000 29 15 no 0.041 0 0
1 33 ASN QD 4 no 85.0 99.9 0.385 0.385 0.001 36 21 no 0.063 0 0
1 34 SER QB 37 no 90.0 99.8 0.989 0.991 0.002 14 4 no 0.127 0 0
1 35 CYS QB 13 no 100.0 99.9 0.771 0.771 0.001 29 17 no 0.063 0 0
1 37 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 38 CYS QB 5 no 100.0 100.0 1.176 1.176 0.000 35 13 no 0.023 0 0
1 39 HIS QB 17 no 100.0 99.8 0.288 0.289 0.001 25 10 no 0.081 0 0
1 40 CYS QB 6 no 100.0 99.9 1.602 1.604 0.002 33 9 no 0.071 0 0
1 41 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 42 no 90.0 99.4 0.004 0.004 0.000 12 1 no 0.022 0 0
1 43 CYS QB 23 no 25.0 100.0 0.233 0.233 0.000 20 7 no 0.002 0 0
1 44 LYS QB 22 no 100.0 100.0 0.362 0.362 0.000 20 5 no 0.023 0 0
1 44 LYS QD 55 no 95.0 58.6 0.000 0.000 0.000 6 3 no 0.016 0 0
1 44 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 45 ASN QB 11 no 60.0 55.2 0.001 0.001 0.001 31 21 no 0.063 0 0
1 45 ASN QD 3 no 100.0 99.8 0.713 0.715 0.001 39 17 no 0.050 0 0
1 46 PRO QB 56 no 70.0 99.3 0.020 0.020 0.000 6 5 no 0.035 0 0
1 46 PRO QD 2 no 100.0 100.0 2.684 2.684 0.001 41 20 no 0.046 0 0
1 46 PRO QG 21 no 100.0 100.0 0.000 0.000 0.000 21 11 no 0.022 0 0
1 47 HIS QB 35 no 95.0 97.3 0.042 0.043 0.001 16 4 no 0.115 0 0
1 48 LYS QB 40 no 95.0 68.1 0.000 0.000 0.000 13 3 no 0.059 0 0
1 48 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 GLU QB 47 no 15.0 90.6 0.003 0.004 0.000 10 2 no 0.059 0 0
1 49 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 ASP QB 46 no 80.0 95.8 0.094 0.099 0.004 10 0 no 0.151 0 0
1 51 TYR QB 43 no 30.0 90.1 0.007 0.008 0.001 11 0 no 0.077 0 0
stop_
save_
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