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 |
|
|
380730 |
1ik0   |
5004 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ik0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 10.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 44.645
_Stereo_assign_list.Total_e_high_states 364.726
_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 3 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QB 73 no 100.0 99.0 1.039 1.050 0.010 3 0 no 0.170 0 0
1 6 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 32 no 100.0 100.0 2.355 2.355 0.000 12 3 no 0.066 0 0
1 10 LEU QB 24 no 100.0 99.9 3.380 3.383 0.003 14 7 no 0.139 0 0
1 10 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 52 no 100.0 99.8 2.958 2.963 0.005 8 0 no 0.138 0 0
1 13 LEU QB 29 no 90.0 31.7 0.327 1.029 0.703 13 4 yes 2.097 6 6
1 13 LEU QD 11 no 96.7 99.5 5.949 5.976 0.027 21 6 no 0.388 0 0
1 16 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 35 no 100.0 100.0 0.015 0.015 0.000 12 6 no 0.000 0 0
1 17 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 18 VAL QG 14 no 10.0 100.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 20 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QB 69 no 100.0 99.9 1.256 1.258 0.002 4 0 no 0.112 0 0
1 25 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 27 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 46 no 23.3 100.0 0.013 0.013 0.000 9 0 no 0.000 0 0
1 29 CYS QB 38 no 100.0 99.9 0.305 0.305 0.000 11 3 no 0.037 0 0
1 30 ASN QB 68 no 66.7 85.3 0.007 0.008 0.001 4 0 no 0.106 0 0
1 33 MET QB 62 no 100.0 100.0 0.496 0.496 0.000 6 1 no 0.000 0 0
1 33 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 1 no 100.0 100.0 0.581 0.581 0.000 52 17 no 0.000 0 0
1 35 TRP QB 16 no 100.0 100.0 0.921 0.921 0.000 16 3 no 0.000 0 0
1 36 SER QB 58 no 76.7 100.0 0.445 0.445 0.000 7 0 no 0.000 0 0
1 39 LEU QB 50 no 100.0 100.0 0.015 0.015 0.000 9 2 no 0.000 0 0
1 39 LEU QD 2 no 100.0 100.0 0.507 0.507 0.000 37 11 no 0.000 0 0
1 42 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QB 9 no 100.0 67.4 2.314 3.431 1.117 22 4 yes 1.471 16 30
1 44 TYR QD 22 no 50.0 2.4 0.378 15.628 15.249 15 6 yes 3.170 59 101
1 44 TYR QE 18 no 50.0 2.8 0.143 5.051 4.908 16 5 yes 3.095 17 53
1 48 LEU QB 42 no 100.0 100.0 0.211 0.211 0.000 10 2 no 0.000 0 0
1 48 LEU QD 13 no 86.7 100.0 0.507 0.507 0.000 20 8 no 0.000 0 0
1 49 GLU QB 41 no 100.0 57.7 7.678 13.316 5.639 10 2 no 0.000 0 0
1 50 SER QB 34 no 100.0 0.0 0.000 0.025 0.025 12 6 no 0.057 0 0
1 51 LEU QB 23 no 100.0 100.0 1.628 1.628 0.000 14 7 no 0.000 0 0
1 51 LEU QD 4 no 100.0 100.0 0.391 0.391 0.000 32 10 no 0.000 0 0
1 52 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 26 no 100.0 99.7 0.659 0.661 0.002 13 3 no 0.135 0 0
1 54 VAL QG 5 no 100.0 100.0 2.376 2.376 0.000 27 10 no 0.000 0 0
1 57 CYS QB 17 no 100.0 100.0 0.889 0.890 0.000 16 4 no 0.048 0 0
1 62 LYS QB 45 no 100.0 100.0 1.590 1.590 0.000 9 0 no 0.000 0 0
1 64 GLN QB 40 no 100.0 100.0 0.016 0.016 0.000 10 2 no 0.000 0 0
1 67 LEU QB 15 no 50.0 63.4 4.332 6.829 2.497 18 5 yes 3.848 15 15
1 67 LEU QD 3 no 100.0 88.3 4.478 5.072 0.594 32 10 yes 1.078 2 26
1 68 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QD 25 no 80.0 73.7 19.351 26.246 6.895 13 1 yes 3.605 30 42
1 70 PHE QE 31 no 80.0 75.0 13.227 17.644 4.417 12 2 yes 3.432 22 29
1 71 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 PHE QB 59 no 100.0 100.0 0.184 0.184 0.000 7 1 no 0.000 0 0
1 80 PHE QD 21 yes 100.0 100.0 49.574 49.576 0.003 15 6 no 0.151 0 0
1 80 PHE QE 56 yes 100.0 100.0 23.414 23.415 0.002 8 1 no 0.193 0 0
1 81 SER QB 77 no 100.0 98.8 0.024 0.024 0.000 2 0 no 0.070 0 0
1 83 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.051 0 0
1 83 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 84 HIS QB 61 no 100.0 100.0 0.019 0.019 0.000 6 0 no 0.000 0 0
1 86 ARG QB 65 no 100.0 100.0 0.589 0.589 0.000 5 0 no 0.000 0 0
1 87 ASP QB 64 no 100.0 100.0 0.323 0.323 0.000 5 0 no 0.005 0 0
1 89 LYS QB 55 no 100.0 99.7 0.657 0.658 0.002 8 1 no 0.124 0 0
1 91 GLU QB 44 no 100.0 99.8 0.219 0.219 0.000 9 0 no 0.097 0 0
1 94 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PHE QB 19 no 96.7 84.5 0.227 0.268 0.042 16 6 no 0.232 0 0
1 95 PHE QD 8 yes 96.7 96.4 30.700 31.849 1.149 23 6 yes 3.352 4 9
1 95 PHE QE 12 yes 96.7 96.5 23.099 23.936 0.838 20 7 yes 3.252 4 5
1 96 VAL QG 7 yes 96.7 88.8 3.654 4.117 0.463 25 5 no 0.769 0 9
1 98 ASP QB 28 no 100.0 99.9 0.396 0.396 0.000 13 4 no 0.048 0 0
1 99 LEU QB 36 no 100.0 97.1 0.595 0.613 0.018 11 1 no 0.128 0 0
1 100 LEU QB 33 no 100.0 100.0 1.160 1.160 0.000 12 5 no 0.000 0 0
1 100 LEU QD 6 no 100.0 100.0 0.765 0.765 0.000 26 8 no 0.000 0 0
1 101 LEU QB 48 no 100.0 100.0 0.577 0.577 0.000 9 1 no 0.000 0 0
1 101 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 102 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 103 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 103 LEU QD 10 no 100.0 99.9 4.275 4.280 0.005 22 12 no 0.324 0 0
1 104 LYS QB 75 no 100.0 100.0 0.557 0.557 0.000 2 0 no 0.000 0 0
1 105 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 37 no 100.0 99.6 0.978 0.983 0.004 11 2 no 0.130 0 0
1 107 PHE QB 43 no 100.0 100.0 0.606 0.606 0.000 9 0 no 0.000 0 0
1 107 PHE QD 47 no 100.0 100.0 25.888 25.888 0.001 9 1 no 0.081 0 0
1 107 PHE QE 66 no 100.0 100.0 30.284 30.286 0.002 5 2 no 0.139 0 0
1 109 GLU QB 49 no 13.3 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 110 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 ARG QB 39 no 100.0 100.0 0.027 0.027 0.000 10 2 no 0.000 0 0
1 112 PHE QB 57 no 100.0 99.6 0.677 0.680 0.003 7 0 no 0.167 0 0
1 112 PHE QD 27 no 100.0 100.0 14.279 14.282 0.004 13 4 no 0.119 0 0
1 112 PHE QE 53 no 100.0 99.9 25.599 25.613 0.015 8 1 no 0.152 0 0
stop_
save_
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