NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
457207 |
2kq2   |
16578 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kq2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.212
_Stereo_assign_list.Total_e_high_states 5.399
_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 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.065 0 0
1 4 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 4 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 3 no 95.0 99.9 1.729 1.731 0.002 15 2 no 0.119 0 0
1 16 VAL QG 5 no 35.0 99.8 0.415 0.416 0.001 15 8 no 0.068 0 0
1 17 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 ASN QD 49 no 100.0 99.8 0.718 0.719 0.001 5 4 no 0.068 0 0
1 19 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 20 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 24 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 1 no 100.0 99.7 1.756 1.761 0.005 26 4 no 0.194 0 0
1 28 LYS QB 15 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.065 0 0
1 28 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 LYS QB 26 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.151 0 0
1 31 LYS QD 39 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.165 0 0
1 31 LYS QE 25 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.321 0 0
1 31 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 32 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 120 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.110 0 0
1 35 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 38 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.280 0 0
1 39 VAL QG 6 no 50.0 100.0 0.061 0.061 0.000 14 0 no 0.016 0 0
1 40 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 41 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 41 LYS QE 47 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.088 0 0
1 41 LYS QG 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 42 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 37 no 25.0 100.0 0.120 0.120 0.000 6 0 no 0.000 0 0
1 54 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 59 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 VAL QG 4 no 55.0 100.0 0.043 0.043 0.000 15 4 no 0.000 0 0
1 63 LYS QB 14 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.300 0 0
1 63 LYS QD 10 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 63 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLN QB 69 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.171 0 0
1 67 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 68 LEU QD 9 no 95.0 98.5 0.012 0.012 0.000 10 0 no 0.042 0 0
1 70 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 71 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 LYS QD 33 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.300 0 0
1 71 LYS QE 24 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.393 0 0
1 71 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ILE QG 11 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.119 0 0
1 84 TRP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 88 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 90 LYS QE 23 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0
1 90 LYS QG 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 95 PHE QB 104 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.105 0 0
1 97 GLN QB 32 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.197 0 0
1 97 GLN QG 31 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.166 0 0
1 99 TYR QB 30 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.124 0 0
1 103 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ASN QB 66 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.162 0 0
1 105 GLN QB 65 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.168 0 0
1 105 GLN QE 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.151 0 0
1 105 GLN QG 64 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.238 0 0
1 106 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 107 ARG QB 19 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.132 0 0
1 107 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 107 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 109 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 111 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 97 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.177 0 0
1 114 LYS QB 21 no 0.0 0.0 0.000 0.009 0.009 8 4 no 0.183 0 0
1 114 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 114 LYS QE 44 no 0.0 0.0 0.000 0.019 0.019 6 4 no 0.356 0 0
1 114 LYS QG 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.183 0 0
1 115 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 116 LYS QD 28 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.147 0 0
1 116 LYS QE 42 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.223 0 0
1 116 LYS QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 118 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 122 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 124 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 18 no 20.0 100.0 0.132 0.132 0.000 8 0 no 0.005 0 0
1 128 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LYS QB 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0
1 130 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 130 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 132 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 132 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 132 LYS QE 12 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.256 0 0
1 132 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 LEU QD 2 no 90.0 99.8 0.201 0.202 0.000 21 6 no 0.066 0 0
1 136 GLY QA 86 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.146 0 0
1 137 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 138 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 ASP QB 51 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.166 0 0
1 140 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 12:54:48 PM GMT (wattos1)