NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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608272 |
5gqs   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gqs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 26.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 60.328
_Stereo_assign_list.Total_e_high_states 295.735
_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 1 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 91 no 100.0 0.0 0.000 0.566 0.566 2 0 yes 1.413 3 11
1 2 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 2 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QE 94 no 100.0 0.0 0.000 0.016 0.016 2 2 no 0.243 0 0
1 2 LYS QG 24 no 100.0 98.3 2.308 2.347 0.039 9 2 no 0.425 0 0
1 3 GLN QB 5 no 100.0 97.5 2.980 3.055 0.076 15 4 no 0.383 0 0
1 3 GLN QE 18 no 95.0 0.0 0.000 0.133 0.133 10 10 no 0.750 0 4
1 3 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 5 LEU QB 4 no 100.0 98.4 3.557 3.615 0.058 15 4 no 0.288 0 0
1 5 LEU QD 10 no 100.0 0.0 0.000 0.046 0.046 12 10 no 0.000 0 0
1 6 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 18 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 ASN QB 14 no 0.0 0.0 0.000 0.430 0.430 10 0 yes 0.826 0 13
1 19 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QD 21 no 100.0 93.5 3.860 4.129 0.269 9 0 yes 1.562 1 7
1 22 ILE QG 28 no 100.0 99.8 1.444 1.447 0.003 8 0 no 0.114 0 0
1 23 GLU QG 58 no 100.0 0.0 0.000 0.213 0.213 4 0 no 0.510 0 3
1 24 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 25 MET QB 20 no 70.0 9.1 0.341 3.734 3.394 9 0 yes 3.138 19 36
1 25 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 28 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QD 55 no 0.0 0.0 0.000 0.102 0.102 4 0 no 0.844 0 3
1 31 ILE QG 23 no 95.0 30.7 0.974 3.172 2.198 9 2 yes 1.846 20 20
1 32 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 37 no 100.0 0.0 0.000 0.201 0.201 6 0 no 0.513 0 2
1 34 ASP QB 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.283 0 0
1 35 ILE QG 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 36 LYS QB 12 no 100.0 95.8 2.021 2.110 0.089 11 0 no 0.421 0 0
1 36 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QE 64 no 100.0 0.0 0.000 0.133 0.133 4 4 no 0.750 0 4
1 37 GLN QG 52 no 100.0 0.0 0.000 0.579 0.579 4 0 yes 1.262 7 7
1 38 ILE QG 13 no 100.0 99.9 3.053 3.056 0.003 11 1 no 0.096 0 0
1 39 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 2 no 100.0 99.4 1.569 1.578 0.009 16 5 no 0.119 0 0
1 46 TYR QD 1 no 100.0 92.1 56.937 61.818 4.881 24 6 yes 1.751 39 78
1 46 TYR QE 65 no 100.0 96.0 8.783 9.145 0.362 3 0 yes 0.715 0 15
1 47 GLU QB 48 no 100.0 100.0 1.221 1.221 0.000 4 0 no 0.000 0 0
1 47 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 52 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 53 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 58 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 MET QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 9 no 100.0 51.3 6.065 11.831 5.766 12 5 yes 2.342 35 64
1 63 TYR QD 22 no 100.0 83.7 12.362 14.776 2.414 9 2 yes 1.549 14 44
1 63 TYR QE 8 no 90.0 51.5 8.402 16.306 7.904 13 4 yes 4.078 47 57
1 64 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 93 no 100.0 0.0 0.000 4.094 4.094 2 2 yes 1.840 16 23
1 65 PHE QB 31 no 100.0 100.0 0.060 0.060 0.000 8 4 no 0.000 0 0
1 65 PHE QD 25 no 100.0 62.1 8.926 14.367 5.441 9 5 yes 2.384 21 39
1 65 PHE QE 16 yes 100.0 71.6 8.758 12.235 3.477 10 5 yes 1.629 22 59
1 66 PRO QB 41 no 100.0 81.6 3.167 3.879 0.712 5 0 yes 0.555 0 16
1 66 PRO QD 15 no 100.0 75.0 9.111 12.144 3.033 10 5 yes 1.108 19 27
1 66 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 30 no 100.0 0.0 0.000 0.010 0.010 8 2 no 0.000 0 0
1 68 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QG 71 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.231 0 0
1 72 ASN QB 70 no 100.0 0.0 0.000 0.400 0.400 2 0 yes 1.078 2 11
1 72 ASN QD 36 no 90.0 88.2 2.568 2.912 0.344 6 0 yes 1.536 2 6
1 73 PHE QB 27 no 100.0 84.0 1.697 2.020 0.323 8 0 yes 0.644 0 13
1 73 PHE QD 6 no 100.0 99.7 42.953 43.098 0.145 14 0 no 0.632 0 7
1 73 PHE QE 19 no 100.0 96.2 30.189 31.379 1.190 9 0 yes 1.584 7 32
1 74 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.083 0 0
1 77 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ILE QG 43 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.302 0 0
1 83 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 83 LYS QD 35 no 100.0 0.0 0.000 0.561 0.561 6 0 no 0.968 0 21
1 84 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QB 11 no 100.0 76.4 2.530 3.313 0.783 11 0 yes 1.617 4 15
1 85 GLN QE 33 no 100.0 58.8 0.684 1.163 0.479 7 0 yes 1.008 2 15
1 86 ILE QG 32 no 85.0 44.3 0.333 0.751 0.418 7 0 yes 1.740 2 8
1 87 LEU QB 7 no 100.0 96.1 1.155 1.202 0.047 13 2 no 0.515 0 1
1 87 LEU QD 17 no 100.0 0.0 0.000 0.018 0.018 10 6 no 0.018 0 0
1 89 GLU QB 40 no 70.0 13.8 1.222 8.841 7.619 5 0 yes 2.972 42 76
1 89 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 34 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 91 GLN QE 3 no 100.0 82.4 6.181 7.502 1.321 15 4 yes 1.067 6 37
1 91 GLN QG 42 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.212 0 0
stop_
save_
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