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 |
|
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495905 |
2l4d   |
17236 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.111
_Stereo_assign_list.Total_e_high_states 0.148
_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 6 GLY QA 5 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.100 0 0
1 7 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 8 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 11 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 53 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.380 0 0
1 13 ARG QG 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0
1 15 SER QB 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 20 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0
1 22 ASN QB 34 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 22 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 24 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 25 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 29 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 30 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 33 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.044 0 0
1 34 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 35 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.068 0 0
1 35 LEU QD 10 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.101 0 0
1 36 GLY QA 32 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.235 0 0
1 37 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 40 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 41 ARG QD 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.196 0 0
1 42 ASP QB 3 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.093 0 0
1 44 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 46 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 46 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 48 ARG QB 7 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.133 0 0
1 48 ARG QD 37 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.109 0 0
1 49 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 51 LYS QB 48 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 51 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.018 0 0
1 53 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 55 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 56 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 56 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 57 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 GLU QB 76 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.108 0 0
1 59 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 60 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 61 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 62 PRO QB 75 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.106 0 0
1 62 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QG 73 no 95.0 78.0 0.037 0.048 0.011 2 0 no 0.123 0 0
1 63 LEU QB 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 63 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.088 0 0
1 65 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 67 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 68 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 70 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 73 ARG QD 26 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.534 0 1
1 73 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 78 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 79 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QG 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 81 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 86 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 89 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QD 23 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 95 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 95 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 96 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 35 no 100.0 0.0 0.000 0.017 0.017 6 4 no 0.111 0 0
1 100 LEU QD 18 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.111 0 0
1 101 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 101 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 103 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 109 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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