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 |
|
|
597227 |
2mzq   |
25496 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.372
_Stereo_assign_list.Total_e_high_states 4.075
_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 4 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 5 ASP QB 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 6 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 GLU QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 10 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PHE QB 22 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.039 0 0
1 13 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 8 no 100.0 0.0 0.000 0.002 0.002 18 0 no 0.060 0 0
1 16 ASN QD 59 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.098 0 0
1 17 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 64 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.057 0 0
1 20 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 21 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 22 ASN QD 57 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.090 0 0
1 23 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 29 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.015 0 0
1 31 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 33 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 36 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 39 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LEU QD 2 no 0.0 0.0 0.000 0.001 0.001 28 8 no 0.042 0 0
1 40 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASP QB 38 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.111 0 0
1 42 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.030 0 0
1 43 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 44 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 48 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 49 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 51 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 53 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 54 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.007 0 0
1 55 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 55 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 57 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 57 GLN QG 80 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.140 0 0
1 61 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 3 no 100.0 0.0 0.000 0.004 0.004 22 4 no 0.068 0 0
1 67 VAL QG 15 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.080 0 0
1 68 VAL QG 1 no 100.0 0.0 0.000 0.001 0.001 46 12 no 0.041 0 0
1 69 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 69 GLU QG 34 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.084 0 0
1 70 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 72 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 73 LEU QD 14 no 95.0 0.0 0.000 0.003 0.003 12 0 no 0.092 0 0
1 74 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.032 0 0
1 75 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 81 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QD 48 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 82 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 83 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 LEU QD 7 no 0.0 0.0 0.000 0.002 0.002 18 0 no 0.075 0 0
1 84 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 89 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 LEU QD 5 no 0.0 0.0 0.000 0.000 0.000 20 8 no 0.034 0 0
1 94 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 94 GLN QG 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 95 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 97 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 TYR QD 6 no 95.0 92.3 3.542 3.839 0.297 18 0 yes 1.801 2 3
1 97 TYR QE 13 no 45.0 95.7 0.162 0.169 0.007 12 0 no 0.192 0 0
1 99 ARG QB 12 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.104 0 0
1 99 ARG QD 62 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.104 0 0
1 99 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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