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 |
|
|
491772 |
2jvr   |
15487 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_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 0.044
_Stereo_assign_list.Total_e_high_states 24.255
_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 25 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LYS QB 49 no 40.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0
1 28 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 ARG QG 77 no 25.0 100.0 0.040 0.040 0.000 4 0 no 0.000 0 0
1 29 TYR QB 20 no 100.0 100.0 0.623 0.623 0.000 20 8 no 0.000 0 0
1 30 ARG QB 60 no 45.0 100.0 0.048 0.048 0.000 10 2 no 0.000 0 0
1 31 ILE QG 26 no 100.0 100.0 0.273 0.273 0.000 18 5 no 0.000 0 0
1 33 MET QB 15 no 80.0 100.0 0.044 0.044 0.000 20 5 no 0.000 0 0
1 33 MET QG 9 no 100.0 100.0 0.338 0.338 0.000 28 9 no 0.000 0 0
1 34 LYS QB 25 no 65.0 100.0 0.592 0.592 0.000 18 2 no 0.040 0 0
1 34 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 35 ASN QB 12 no 100.0 100.0 0.442 0.442 0.000 22 7 no 0.000 0 0
1 35 ASN QD 71 no 10.0 100.0 0.050 0.050 0.000 7 4 no 0.000 0 0
1 39 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 CYS QB 22 no 85.0 100.0 0.123 0.123 0.000 19 9 no 0.025 0 0
1 41 SER QB 35 no 100.0 100.0 1.220 1.220 0.000 15 6 no 0.000 0 0
1 42 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 44 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.000 0 0
1 45 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 45 LEU QD 7 no 70.0 99.9 0.025 0.025 0.000 32 15 no 0.022 0 0
1 46 LYS QD 74 no 40.0 100.0 0.147 0.147 0.000 5 1 no 0.000 0 0
1 46 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 47 ASP QB 56 no 25.0 100.0 0.035 0.035 0.000 11 1 no 0.000 0 0
1 48 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 48 LEU QD 1 no 100.0 100.0 0.465 0.465 0.000 49 21 no 0.000 0 0
1 50 ARG QD 24 no 90.0 100.0 1.262 1.262 0.000 18 2 no 0.019 0 0
1 50 ARG QG 62 no 35.0 97.8 0.175 0.179 0.004 9 1 no 0.282 0 0
1 51 GLU QB 39 no 100.0 100.0 0.274 0.274 0.000 14 6 no 0.000 0 0
1 51 GLU QG 36 no 90.0 100.0 0.019 0.019 0.000 14 2 no 0.000 0 0
1 52 ASN QB 30 no 100.0 98.4 2.273 2.310 0.037 17 8 no 0.557 0 2
1 52 ASN QD 13 yes 100.0 100.0 0.492 0.492 0.000 22 10 no 0.000 0 0
1 53 SER QB 73 no 35.0 100.0 0.232 0.232 0.000 5 1 no 0.000 0 0
1 54 LEU QB 48 no 100.0 100.0 0.335 0.335 0.000 12 1 no 0.000 0 0
1 54 LEU QD 37 no 90.0 100.0 1.021 1.021 0.000 14 4 no 0.000 0 0
1 55 GLU QB 76 no 55.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 55 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 58 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 59 SER QB 19 no 100.0 100.0 1.305 1.305 0.000 20 8 no 0.000 0 0
1 61 VAL QG 4 no 100.0 99.7 1.006 1.009 0.003 38 16 no 0.147 0 0
1 62 ASN QB 70 no 95.0 100.0 0.363 0.363 0.000 7 4 no 0.000 0 0
1 62 ASN QD 79 no 70.0 100.0 0.162 0.162 0.000 4 2 no 0.000 0 0
1 65 ASP QB 59 no 80.0 100.0 0.093 0.093 0.000 11 4 no 0.000 0 0
1 68 GLY QA 28 no 80.0 100.0 0.309 0.309 0.000 17 6 no 0.000 0 0
1 72 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 72 LEU QD 27 no 100.0 100.0 0.337 0.337 0.000 18 7 no 0.000 0 0
1 73 GLU QB 81 no 90.0 100.0 0.192 0.192 0.000 3 0 no 0.000 0 0
1 74 PHE QB 23 no 70.0 100.0 0.015 0.015 0.000 18 2 no 0.000 0 0
1 76 SER QB 21 no 10.0 100.0 0.000 0.000 0.000 19 7 no 0.000 0 0
1 77 GLU QB 61 no 100.0 100.0 1.308 1.308 0.000 10 3 no 0.000 0 0
1 77 GLU QG 51 no 100.0 100.0 0.468 0.468 0.000 12 3 no 0.000 0 0
1 78 GLU QB 46 no 100.0 100.0 0.011 0.011 0.000 13 6 no 0.000 0 0
1 78 GLU QG 78 no 95.0 100.0 0.112 0.112 0.000 4 1 no 0.000 0 0
1 79 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 80 LEU QB 18 no 100.0 100.0 0.136 0.136 0.000 20 8 no 0.000 0 0
1 80 LEU QD 6 no 75.0 100.0 0.015 0.015 0.000 33 11 no 0.000 0 0
1 81 VAL QG 42 no 65.0 100.0 0.016 0.016 0.000 13 2 no 0.000 0 0
1 82 GLU QB 41 no 5.0 100.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 82 GLU QG 47 no 100.0 100.0 0.529 0.529 0.000 12 1 no 0.000 0 0
1 84 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 84 LEU QD 3 no 100.0 100.0 0.079 0.079 0.000 40 16 no 0.000 0 0
1 85 GLU QG 72 no 95.0 100.0 0.160 0.160 0.000 6 1 no 0.000 0 0
1 86 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 86 ARG QG 45 no 100.0 100.0 0.644 0.644 0.000 13 6 no 0.000 0 0
1 87 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 87 LEU QD 8 no 100.0 100.0 0.270 0.270 0.000 29 14 no 0.000 0 0
1 88 ASN QB 31 no 5.0 100.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 88 ASN QD 54 no 25.0 99.5 0.005 0.005 0.000 12 6 no 0.019 0 0
1 89 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 89 ASN QD 69 no 95.0 100.0 0.219 0.219 0.000 7 3 no 0.000 0 0
1 90 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 91 GLU QB 64 no 95.0 100.0 0.033 0.033 0.000 9 3 no 0.000 0 0
1 91 GLU QG 17 no 100.0 100.0 0.391 0.391 0.000 20 8 no 0.000 0 0
1 92 PHE QB 10 no 100.0 99.7 0.053 0.054 0.000 25 10 no 0.057 0 0
1 94 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 95 SER QB 16 no 95.0 100.0 0.124 0.124 0.000 20 6 no 0.000 0 0
1 96 VAL QG 5 no 100.0 100.0 1.959 1.959 0.000 36 20 no 0.000 0 0
1 97 ILE QG 29 no 100.0 100.0 1.263 1.263 0.000 17 7 no 0.000 0 0
1 99 VAL QG 2 no 100.0 100.0 0.201 0.201 0.000 47 14 no 0.000 0 0
1 100 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 101 ARG QB 53 no 90.0 100.0 0.950 0.950 0.000 12 6 no 0.000 0 0
1 101 ARG QD 67 no 45.0 100.0 0.118 0.118 0.000 8 6 no 0.000 0 0
1 102 ASP QB 14 no 85.0 100.0 0.703 0.703 0.000 21 2 no 0.000 0 0
1 103 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 104 ASN QB 84 no 5.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 104 ASN QD 83 no 35.0 100.0 0.099 0.099 0.000 3 1 no 0.000 0 0
stop_
save_
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