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 |
|
|
530266 |
2ljh   |
17936 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 147.726
_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 33 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 38 ASN QB 67 no 50.0 99.2 0.056 0.057 0.000 8 2 no 0.091 0 0
1 38 ASN QD 34 no 95.0 99.7 0.343 0.344 0.001 16 4 no 0.108 0 0
1 40 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0
1 42 MET QB 66 no 100.0 100.0 2.367 2.367 0.000 8 2 no 0.000 0 0
1 42 MET QG 11 no 100.0 100.0 1.647 1.647 0.000 24 4 no 0.012 0 0
1 43 LEU QB 29 no 100.0 100.0 0.451 0.451 0.000 18 0 no 0.000 0 0
1 44 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.009 0 0
1 46 LEU QB 22 no 100.0 100.0 1.320 1.320 0.000 20 4 no 0.000 0 0
1 46 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 47 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 58 no 100.0 100.0 0.282 0.282 0.000 10 0 no 0.000 0 0
1 50 LEU QB 53 no 100.0 100.0 1.106 1.106 0.000 11 2 no 0.004 0 0
1 51 ILE QG 52 no 100.0 100.0 2.529 2.529 0.000 11 0 no 0.015 0 0
1 52 TYR QB 23 no 100.0 100.0 3.302 3.303 0.000 20 7 no 0.036 0 0
1 53 LYS QB 57 no 100.0 100.0 0.991 0.991 0.000 10 0 no 0.000 0 0
1 53 LYS QG 36 no 100.0 100.0 2.659 2.659 0.000 15 1 no 0.000 0 0
1 54 LEU QB 38 no 100.0 100.0 0.735 0.735 0.000 15 5 no 0.000 0 0
1 54 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.017 0 0
1 55 GLU QG 8 no 100.0 100.0 2.061 2.062 0.000 26 4 no 0.057 0 0
1 56 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 57 GLN QB 37 no 100.0 100.0 1.459 1.459 0.000 15 5 no 0.026 0 0
1 57 GLN QE 4 no 100.0 99.8 0.841 0.843 0.002 30 10 no 0.186 0 0
1 57 GLN QG 33 no 100.0 99.8 1.009 1.010 0.002 16 4 no 0.186 0 0
1 59 GLY QA 39 no 100.0 100.0 0.552 0.552 0.000 15 9 no 0.001 0 0
1 60 PRO QB 51 no 100.0 100.0 1.127 1.127 0.000 11 0 no 0.000 0 0
1 60 PRO QD 46 no 100.0 100.0 0.540 0.540 0.000 13 4 no 0.000 0 0
1 60 PRO QG 42 no 100.0 100.0 0.214 0.214 0.000 14 4 no 0.000 0 0
1 61 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 HIS QB 56 no 100.0 100.0 0.611 0.611 0.000 10 0 no 0.000 0 0
1 64 PRO QB 48 no 100.0 100.0 1.160 1.160 0.000 12 3 no 0.038 0 0
1 64 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 65 LEU QB 30 no 100.0 100.0 0.979 0.979 0.000 18 6 no 0.000 0 0
1 65 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.030 0 0
1 66 PHE QB 6 no 100.0 100.0 3.055 3.055 0.000 27 6 no 0.000 0 0
1 68 ILE QG 20 no 100.0 100.0 3.499 3.499 0.000 20 4 no 0.000 0 0
1 70 VAL QG 1 no 100.0 100.0 40.402 40.402 0.001 59 10 no 0.050 0 0
1 71 GLU QB 32 no 100.0 100.0 1.669 1.669 0.000 17 5 no 0.050 0 0
1 71 GLU QG 3 no 100.0 100.0 3.660 3.660 0.000 30 9 no 0.056 0 0
1 72 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 64 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.184 0 0
1 74 GLY QA 62 no 100.0 100.0 0.943 0.943 0.000 9 4 no 0.000 0 0
1 75 GLN QB 47 no 100.0 100.0 1.361 1.361 0.000 12 1 no 0.023 0 0
1 75 GLN QE 61 no 100.0 100.0 0.348 0.348 0.000 9 4 no 0.007 0 0
1 75 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 LYS QB 44 no 100.0 100.0 1.738 1.738 0.000 13 3 no 0.007 0 0
1 76 LYS QD 55 no 100.0 99.6 1.041 1.046 0.005 10 0 no 0.105 0 0
1 76 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 LYS QG 13 no 100.0 100.0 8.459 8.459 0.000 24 10 no 0.000 0 0
1 77 TYR QB 15 no 100.0 100.0 1.010 1.010 0.000 23 2 no 0.022 0 0
1 78 LEU QB 45 no 100.0 99.9 0.104 0.104 0.000 13 4 no 0.038 0 0
1 78 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.007 0 0
1 79 GLY QA 28 no 100.0 100.0 0.766 0.766 0.000 19 6 no 0.000 0 0
1 80 GLN QE 7 no 100.0 100.0 2.369 2.370 0.000 27 8 no 0.035 0 0
1 80 GLN QG 18 no 100.0 100.0 0.759 0.759 0.000 22 5 no 0.009 0 0
1 81 GLY QA 19 no 100.0 100.0 3.038 3.038 0.000 22 6 no 0.000 0 0
1 82 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 ARG QD 26 no 100.0 100.0 0.568 0.568 0.000 19 4 no 0.014 0 0
1 82 ARG QG 71 no 100.0 100.0 1.263 1.263 0.000 5 2 no 0.033 0 0
1 83 SER QB 27 no 100.0 100.0 1.988 1.988 0.000 19 5 no 0.021 0 0
1 84 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 31 no 95.0 100.0 0.109 0.109 0.000 17 5 no 0.000 0 0
1 85 LYS QB 41 no 100.0 100.0 1.129 1.129 0.000 14 3 no 0.000 0 0
1 85 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 86 VAL QG 2 no 100.0 100.0 28.446 28.446 0.000 37 16 no 0.033 0 0
1 88 ARG QB 16 no 100.0 100.0 1.101 1.101 0.000 23 4 no 0.000 0 0
1 88 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.062 0 0
1 88 ARG QG 10 no 100.0 100.0 3.562 3.563 0.000 25 6 no 0.036 0 0
1 89 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 GLU QB 17 no 100.0 100.0 0.270 0.270 0.000 23 6 no 0.000 0 0
1 90 GLU QG 5 no 100.0 99.8 1.288 1.291 0.003 28 6 no 0.086 0 0
1 96 LEU QB 25 no 100.0 100.0 1.081 1.081 0.000 19 4 no 0.000 0 0
1 96 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.003 0 0
1 97 ARG QB 60 no 100.0 100.0 0.642 0.642 0.000 9 2 no 0.000 0 0
1 97 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 ARG QG 59 no 40.0 100.0 0.063 0.063 0.000 10 1 no 0.000 0 0
1 98 SER QB 35 no 100.0 99.6 2.024 2.032 0.008 15 1 no 0.207 0 0
1 100 ILE QG 43 no 100.0 100.0 1.598 1.598 0.000 13 0 no 0.000 0 0
1 101 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 108 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 110 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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