NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425777 |
2gqb   |
7079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gqb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.080
_Stereo_assign_list.Total_e_high_states 51.781
_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 74 no 65.0 100.0 0.585 0.585 0.000 4 2 no 0.034 0 0
1 1 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 2 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 10 no 65.0 55.5 0.011 0.019 0.008 19 3 no 0.131 0 0
1 4 PHE QB 35 no 5.0 100.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 5 GLY QA 69 no 20.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 6 LYS QD 37 no 100.0 99.6 1.844 1.852 0.008 9 0 no 0.193 0 0
1 6 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 ILE QG 58 no 100.0 100.0 0.041 0.041 0.000 5 0 no 0.000 0 0
1 11 ILE QG 9 no 100.0 100.0 0.654 0.654 0.000 19 2 no 0.000 0 0
1 12 PHE QB 31 no 100.0 100.0 0.492 0.492 0.000 11 0 no 0.000 0 0
1 13 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 20 PRO QB 72 no 80.0 100.0 0.282 0.282 0.000 4 2 no 0.016 0 0
1 20 PRO QD 71 no 95.0 99.9 1.482 1.483 0.001 4 2 no 0.072 0 0
1 20 PRO QG 44 no 100.0 100.0 1.958 1.958 0.000 7 5 no 0.000 0 0
1 24 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PRO QB 51 no 100.0 100.0 0.856 0.856 0.000 6 0 no 0.055 0 0
1 36 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 41 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 76 no 100.0 98.9 1.187 1.200 0.013 3 0 no 0.164 0 0
1 45 PRO QD 65 no 100.0 100.0 0.934 0.934 0.000 4 0 no 0.064 0 0
1 47 ILE QG 18 no 100.0 99.9 0.320 0.321 0.000 15 0 no 0.042 0 0
1 48 ASP QB 5 no 100.0 99.7 1.099 1.103 0.003 26 9 no 0.113 0 0
1 49 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.015 0 0
1 51 PRO QB 75 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 51 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.024 0 0
1 51 PRO QG 23 no 100.0 99.9 1.495 1.497 0.001 13 9 no 0.072 0 0
1 52 ILE QG 34 no 35.0 99.9 0.024 0.024 0.000 10 1 no 0.022 0 0
1 53 LEU QB 29 no 100.0 99.9 0.501 0.501 0.001 12 3 no 0.071 0 0
1 53 LEU QD 4 no 0.0 0.0 0.000 0.001 0.001 32 10 no 0.059 0 0
1 54 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 57 VAL QG 3 no 100.0 99.9 4.690 4.696 0.005 32 5 no 0.131 0 0
1 60 LYS QB 7 no 100.0 99.9 2.107 2.108 0.001 20 5 no 0.088 0 0
1 61 GLY QA 57 no 95.0 98.7 0.123 0.124 0.002 5 0 no 0.091 0 0
1 62 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QE 89 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 63 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 64 LEU QD 12 no 100.0 0.0 0.000 0.002 0.002 18 6 no 0.096 0 0
1 66 TRP QB 21 no 100.0 100.0 0.086 0.086 0.000 15 6 no 0.003 0 0
1 67 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 SER QB 40 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.132 0 0
1 71 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 30 no 100.0 99.9 1.621 1.623 0.002 12 5 no 0.077 0 0
1 73 LEU QD 1 no 100.0 100.0 9.645 9.645 0.001 35 9 no 0.043 0 0
1 74 MET QB 16 no 100.0 100.0 0.771 0.771 0.000 16 3 no 0.000 0 0
1 74 MET QG 17 no 95.0 99.1 0.134 0.135 0.001 15 0 no 0.081 0 0
1 75 LYS QB 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 75 LYS QG 43 no 90.0 100.0 0.263 0.263 0.000 7 0 no 0.003 0 0
1 78 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ILE QG 56 no 45.0 99.8 0.117 0.117 0.000 5 0 no 0.044 0 0
1 81 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 20 no 100.0 100.0 0.321 0.321 0.000 15 4 no 0.039 0 0
1 83 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.073 0 0
1 87 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 87 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 15 no 100.0 99.8 0.231 0.232 0.000 16 3 no 0.044 0 0
1 89 LEU QD 2 no 100.0 100.0 10.679 10.682 0.003 35 12 no 0.079 0 0
1 91 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLU QB 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 93 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.077 0 0
1 95 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 98 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASN QD 33 no 100.0 100.0 2.372 2.373 0.001 10 0 no 0.055 0 0
1 105 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 TRP QB 25 no 100.0 100.0 0.134 0.134 0.000 12 0 no 0.000 0 0
1 109 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 109 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.052 0 0
1 110 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 GLN QB 19 no 85.0 99.6 0.566 0.569 0.003 15 2 no 0.090 0 0
1 112 GLN QE 28 no 0.0 0.0 0.000 0.002 0.002 12 2 no 0.091 0 0
1 112 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 114 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QB 32 no 95.0 100.0 0.157 0.157 0.000 11 2 no 0.014 0 0
1 117 LEU QD 14 no 0.0 0.0 0.000 0.001 0.001 16 2 no 0.072 0 0
1 118 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 120 ASN QB 27 no 100.0 99.9 1.872 1.873 0.001 12 1 no 0.062 0 0
1 120 ASN QD 26 no 100.0 99.1 0.545 0.550 0.005 12 1 no 0.120 0 0
1 122 GLY QA 13 no 100.0 99.9 1.488 1.489 0.001 17 2 no 0.089 0 0
1 123 LYS QB 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.118 0 0
1 123 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 11:56:10 PM GMT (wattos1)