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 |
|
|
474955 |
2kg1   |
16194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kg1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_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 0.044
_Stereo_assign_list.Total_e_high_states 11.124
_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 39 PHE QB 46 no 85.0 99.4 0.199 0.200 0.001 5 0 no 0.063 0 0
1 41 VAL QG 11 no 95.0 99.7 0.132 0.132 0.000 12 3 no 0.092 0 0
1 42 GLN QB 66 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.115 0 0
1 46 GLY QA 59 no 75.0 100.0 0.091 0.091 0.000 4 0 no 0.000 0 0
1 47 HIS QB 58 no 5.0 100.0 0.042 0.042 0.000 4 0 no 0.000 0 0
1 49 VAL QG 3 no 100.0 100.0 0.441 0.441 0.000 23 3 no 0.000 0 0
1 51 MET QB 62 no 20.0 100.0 0.013 0.013 0.000 4 1 no 0.000 0 0
1 51 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LEU QD 10 no 85.0 100.0 0.386 0.386 0.000 15 1 no 0.000 0 0
1 56 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 60 GLU QG 9 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 61 ASN QB 38 no 100.0 100.0 0.708 0.708 0.000 6 1 no 0.000 0 0
1 61 ASN QD 23 no 85.0 92.2 0.016 0.017 0.001 8 1 no 0.090 0 0
1 62 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 63 ILE QG 52 no 100.0 100.0 0.400 0.400 0.000 5 1 no 0.000 0 0
1 64 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 ASN QB 55 no 35.0 100.0 0.014 0.014 0.000 5 2 no 0.000 0 0
1 65 ASN QD 54 no 50.0 100.0 0.040 0.040 0.000 5 2 no 0.000 0 0
1 67 PHE QB 37 no 70.0 100.0 0.152 0.152 0.000 6 1 no 0.000 0 0
1 68 SER QB 61 no 55.0 84.7 0.004 0.004 0.001 4 1 no 0.088 0 0
1 69 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 69 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 70 LEU QB 15 no 55.0 99.8 0.201 0.201 0.000 10 3 no 0.080 0 0
1 70 LEU QD 2 no 75.0 100.0 0.309 0.309 0.000 24 9 no 0.026 0 0
1 71 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 71 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 72 PRO QB 42 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 72 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 VAL QG 6 no 90.0 100.0 1.303 1.303 0.000 17 2 no 0.000 0 0
1 74 ARG QG 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 75 VAL QG 5 no 90.0 99.9 0.093 0.093 0.000 22 6 no 0.045 0 0
1 77 ILE QG 33 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 78 GLU QB 51 no 40.0 100.0 0.083 0.083 0.000 5 1 no 0.026 0 0
1 78 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 79 ILE QG 45 no 15.0 100.0 0.045 0.045 0.000 5 0 no 0.000 0 0
1 80 GLY QA 31 no 90.0 39.1 0.001 0.003 0.002 7 2 no 0.212 0 0
1 81 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 ASP QB 22 no 25.0 100.0 0.025 0.025 0.000 8 1 no 0.000 0 0
1 83 GLY QA 30 no 65.0 100.0 0.025 0.025 0.000 7 1 no 0.000 0 0
1 84 ARG QD 57 no 10.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 85 VAL QG 49 no 40.0 100.0 0.128 0.128 0.000 5 1 no 0.000 0 0
1 90 ASP QB 48 no 35.0 100.0 0.021 0.021 0.000 5 1 no 0.000 0 0
1 91 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 1 no 0.000 0 0
1 92 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 97 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 98 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 VAL QG 1 no 100.0 100.0 0.744 0.744 0.000 24 2 no 0.000 0 0
1 103 MET QB 28 no 5.0 100.0 0.015 0.015 0.000 7 1 no 0.000 0 0
1 105 LYS QE 32 no 10.0 100.0 0.054 0.054 0.000 7 4 no 0.000 0 0
1 105 LYS QG 21 no 90.0 100.0 0.147 0.147 0.000 9 4 no 0.000 0 0
1 106 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.003 0 0
1 110 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 110 MET QG 36 no 100.0 98.6 0.086 0.087 0.001 6 1 no 0.155 0 0
1 111 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 111 GLN QE 47 yes 100.0 97.2 1.052 1.083 0.030 5 1 no 0.254 0 0
1 111 GLN QG 12 no 100.0 100.0 0.945 0.945 0.000 11 2 no 0.000 0 0
1 112 HIS QB 53 no 100.0 100.0 2.216 2.216 0.000 5 2 no 0.000 0 0
1 114 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 115 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 117 LEU QD 4 no 35.0 87.4 0.001 0.001 0.000 23 4 no 0.044 0 0
1 119 LEU QB 39 no 65.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0
1 119 LEU QD 8 no 80.0 99.0 0.506 0.511 0.005 16 3 no 0.141 0 0
1 120 ASN QB 27 no 100.0 100.0 0.096 0.096 0.000 7 1 no 0.000 0 0
1 120 ASN QD 72 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 TYR QB 14 no 55.0 100.0 0.276 0.276 0.000 10 3 no 0.000 0 0
1 131 SER QB 71 no 60.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 133 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 133 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 134 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 135 MET QB 60 no 25.0 95.1 0.033 0.035 0.002 4 1 no 0.173 0 0
1 135 MET QG 34 no 25.0 100.0 0.001 0.001 0.000 6 1 no 0.000 0 0
stop_
save_
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