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 |
|
|
583589 |
2mfk   |
19553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 7.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 52.382
_Stereo_assign_list.Total_e_high_states 469.511
_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 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 14 no 100.0 99.7 1.625 1.631 0.005 15 4 no 0.282 0 0
1 7 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 8 ILE QG 45 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.221 0 0
1 9 VAL QG 8 no 100.0 97.8 13.210 13.511 0.301 17 6 yes 1.477 3 4
1 10 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 51 no 100.0 100.0 0.183 0.183 0.000 5 0 no 0.000 0 0
1 14 LYS QB 37 no 90.0 39.2 0.604 1.541 0.937 8 3 no 0.049 0 0
1 14 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 21 no 100.0 95.9 3.515 3.664 0.149 14 10 no 0.027 0 0
1 16 TYR QD 11 no 80.0 78.7 35.301 44.880 9.580 16 7 yes 3.241 42 48
1 16 TYR QE 15 no 80.0 80.1 28.371 35.426 7.056 15 8 yes 3.527 31 43
1 17 HIS QB 62 no 100.0 100.0 0.893 0.893 0.000 3 0 no 0.000 0 0
1 18 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 19 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0
1 20 CYS QB 16 no 100.0 99.8 1.342 1.345 0.003 14 2 no 0.123 0 0
1 21 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 22 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 23 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 24 GLY QA 30 no 100.0 99.5 0.869 0.874 0.005 10 3 no 0.168 0 0
1 25 PRO QB 20 no 100.0 100.0 4.414 4.415 0.001 14 7 no 0.056 0 0
1 25 PRO QG 22 no 100.0 99.7 1.527 1.531 0.004 13 6 no 0.168 0 0
1 26 ILE QG 36 no 100.0 100.0 4.386 4.387 0.001 8 1 no 0.053 0 0
1 27 PRO QB 61 no 100.0 100.0 0.765 0.766 0.000 3 0 no 0.057 0 0
1 27 PRO QD 17 no 100.0 99.8 4.424 4.434 0.010 14 3 no 0.165 0 0
1 27 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 HIS QB 13 no 100.0 100.0 2.244 2.244 0.000 15 4 no 0.004 0 0
1 29 PRO QB 53 no 100.0 55.2 4.368 7.912 3.543 5 4 no 0.162 0 0
1 29 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QG 19 no 100.0 88.6 4.972 5.614 0.642 14 6 no 0.024 0 0
1 30 GLY QA 42 no 90.0 82.6 0.382 0.463 0.080 7 3 no 0.017 0 0
1 31 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QD 56 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.415 0 0
1 32 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.099 0 0
1 33 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 3 no 100.0 99.6 4.938 4.957 0.019 22 6 no 0.258 0 0
1 35 TYR QB 28 no 100.0 99.9 2.753 2.755 0.002 11 4 no 0.128 0 0
1 35 TYR QD 7 no 100.0 100.0 82.609 82.612 0.003 17 4 no 0.120 0 0
1 35 TYR QE 4 no 100.0 100.0 109.413 109.427 0.013 19 10 no 0.122 0 0
1 36 ILE QG 12 no 100.0 100.0 1.677 1.677 0.000 15 3 no 0.027 0 0
1 37 ILE QG 6 no 100.0 100.0 3.992 3.993 0.001 18 6 no 0.051 0 0
1 38 CYS QB 23 no 0.0 0.0 0.000 0.002 0.002 12 2 no 0.142 0 0
1 39 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 38 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.163 0 0
1 40 LYS QE 50 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.163 0 0
1 41 SER QB 25 no 100.0 33.1 5.860 17.701 11.842 12 5 yes 3.433 36 36
1 44 LEU QB 47 no 100.0 0.0 0.000 0.036 0.036 6 2 no 0.316 0 0
1 44 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 46 TYR QD 35 no 60.0 31.8 3.836 12.081 8.245 8 1 yes 3.481 48 48
1 46 TYR QE 46 no 60.0 37.7 5.927 15.721 9.793 6 2 yes 3.358 48 48
1 47 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 1 no 100.0 100.0 39.863 39.877 0.015 34 8 no 0.167 0 0
1 50 MET QB 26 no 100.0 100.0 0.224 0.224 0.000 11 2 no 0.000 0 0
1 50 MET QG 5 no 100.0 99.8 2.058 2.062 0.004 18 3 no 0.086 0 0
1 51 PRO QB 52 no 95.0 100.0 0.035 0.035 0.000 5 2 no 0.000 0 0
1 51 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 CYS QB 9 no 100.0 99.6 3.955 3.970 0.015 16 0 no 0.157 0 0
1 54 ILE QG 39 no 100.0 99.7 0.920 0.922 0.002 7 0 no 0.087 0 0
1 55 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 10 no 100.0 99.9 0.789 0.791 0.001 16 7 no 0.147 0 0
1 57 LYS QE 27 no 95.0 99.4 0.448 0.451 0.003 11 4 no 0.148 0 0
1 57 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 PHE QB 44 no 100.0 99.7 0.469 0.470 0.001 6 0 no 0.080 0 0
1 59 ASP QB 32 no 100.0 99.8 1.084 1.087 0.002 9 1 no 0.143 0 0
1 60 PRO QB 41 no 100.0 100.0 1.517 1.517 0.000 7 1 no 0.000 0 0
1 61 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 63 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 40 no 100.0 99.9 2.220 2.222 0.001 7 1 no 0.068 0 0
1 64 ASN QD 77 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.097 0 0
1 66 VAL QG 2 no 100.0 100.0 29.147 29.148 0.002 23 9 no 0.097 0 0
1 67 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QD 43 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.176 0 0
1 68 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
stop_
save_
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