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 |
|
|
503502 |
2l7p   |
17365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.026
_Stereo_assign_list.Total_e_high_states 87.758
_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 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 52 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.169 0 0
1 15 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 19 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 25 GLU QB 50 no 60.0 96.0 0.023 0.024 0.001 4 0 no 0.119 0 0
1 25 GLU QG 49 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 28 TRP QB 20 no 100.0 100.0 1.204 1.204 0.000 9 2 no 0.000 0 0
1 29 VAL QG 3 no 0.0 0.0 0.000 0.000 0.000 24 4 no 0.039 0 0
1 30 ARG QB 19 no 100.0 100.0 1.267 1.267 0.000 9 0 no 0.019 0 0
1 30 ARG QG 13 no 100.0 100.0 2.665 2.665 0.000 11 1 no 0.019 0 0
1 31 CYS QB 6 no 100.0 100.0 3.353 3.353 0.000 17 1 no 0.046 0 0
1 32 ASP QB 24 no 100.0 100.0 1.028 1.028 0.000 7 0 no 0.003 0 0
1 33 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TRP QB 22 no 100.0 100.0 0.468 0.468 0.000 8 0 no 0.000 0 0
1 39 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 40 ILE QG 8 no 100.0 100.0 8.723 8.725 0.002 14 3 no 0.051 0 0
1 41 PRO QB 29 no 100.0 100.0 1.996 1.996 0.000 6 0 no 0.000 0 0
1 41 PRO QD 12 no 100.0 100.0 1.593 1.593 0.000 11 1 no 0.000 0 0
1 41 PRO QG 47 no 100.0 100.0 3.250 3.250 0.000 4 0 no 0.000 0 0
1 43 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 2 no 100.0 100.0 25.388 25.389 0.001 24 2 no 0.042 0 0
1 48 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 SER QB 67 no 30.0 100.0 0.004 0.004 0.000 2 0 no 0.003 0 0
1 53 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 21 no 100.0 100.0 1.584 1.584 0.000 8 0 no 0.009 0 0
1 56 CYS QB 18 no 100.0 100.0 0.228 0.228 0.000 9 0 no 0.000 0 0
1 58 ASN QB 17 no 100.0 100.0 0.653 0.653 0.000 9 0 no 0.016 0 0
1 58 ASN QD 14 no 100.0 100.0 3.059 3.060 0.001 10 0 no 0.079 0 0
1 59 ASN QB 7 no 100.0 100.0 4.272 4.272 0.000 17 2 no 0.012 0 0
1 59 ASN QD 4 no 100.0 100.0 0.679 0.679 0.000 23 10 no 0.026 0 0
1 60 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASP QB 15 no 100.0 100.0 0.708 0.708 0.000 10 4 no 0.011 0 0
1 62 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 64 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 66 ASP QB 10 no 100.0 100.0 4.321 4.321 0.000 12 0 no 0.023 0 0
1 67 CYS QB 33 no 100.0 100.0 1.210 1.210 0.000 5 0 no 0.015 0 0
1 68 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QE 5 no 100.0 100.0 2.666 2.666 0.001 21 0 no 0.048 0 0
1 72 GLU QG 39 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 73 MET QB 16 no 100.0 99.9 0.589 0.590 0.000 9 0 no 0.032 0 0
1 73 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 75 ASN QD 37 no 100.0 100.0 1.535 1.535 0.000 4 0 no 0.012 0 0
1 76 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 79 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 GLU QG 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 82 LEU QB 9 no 100.0 100.0 1.797 1.797 0.000 14 5 no 0.000 0 0
1 82 LEU QD 1 no 100.0 99.9 9.753 9.760 0.006 37 9 no 0.101 0 0
1 84 ILE QG 11 no 100.0 100.0 3.660 3.660 0.000 12 2 no 0.026 0 0
1 86 GLN QB 35 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.297 0 0
1 86 GLN QE 53 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0
1 87 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 90 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 93 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 98 LYS QB 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
1 98 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QB 54 no 70.0 99.0 0.057 0.057 0.001 2 0 no 0.105 0 0
stop_
save_
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