NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431605 |
2jqn   |
15281 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jqn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_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 0.024
_Stereo_assign_list.Total_e_high_states 76.379
_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 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LEU QD 23 no 85.0 100.0 3.412 3.412 0.000 11 2 no 0.016 0 0
1 5 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 6 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 6 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 6 LYS QE 103 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 6 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 7 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 8 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 8 LEU QD 4 no 100.0 100.0 2.272 2.273 0.000 26 13 no 0.037 0 0
1 9 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
1 10 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 12 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 TRP QB 18 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.037 0 0
1 14 ASP QB 35 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 17 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 17 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 GLN QE 55 no 15.0 99.9 0.214 0.214 0.000 7 4 no 0.033 0 0
1 19 GLN QG 17 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.064 0 0
1 20 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 21 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 21 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 27 VAL QG 34 no 85.0 100.0 1.582 1.582 0.000 8 0 no 0.005 0 0
1 28 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.018 0 0
1 29 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 29 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 32 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 34 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 36 LEU QD 6 no 100.0 100.0 6.288 6.289 0.000 23 6 no 0.031 0 0
1 37 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.023 0 0
1 39 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 41 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 GLN QE 16 no 55.0 100.0 1.103 1.103 0.000 14 4 no 0.066 0 0
1 48 LYS QB 32 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.087 0 0
1 48 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 PHE QB 52 no 100.0 10.6 0.000 0.000 0.000 7 3 no 0.037 0 0
1 51 ARG QB 31 no 45.0 82.7 0.005 0.006 0.001 8 0 no 0.079 0 0
1 52 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 53 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 55 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 ASN QD 53 no 25.0 99.0 0.020 0.021 0.000 7 4 no 0.030 0 0
1 56 LEU QB 51 no 90.0 98.9 0.090 0.091 0.001 7 3 no 0.121 0 0
1 56 LEU QD 3 no 100.0 100.0 3.150 3.150 0.001 26 10 no 0.049 0 0
1 57 VAL QG 1 no 100.0 100.0 5.237 5.237 0.000 28 9 no 0.048 0 0
1 58 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 LEU QD 15 no 100.0 100.0 0.627 0.627 0.000 16 6 no 0.012 0 0
1 59 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 LEU QD 2 no 100.0 100.0 6.105 6.105 0.000 27 15 no 0.006 0 0
1 61 VAL QG 13 no 100.0 100.0 3.585 3.585 0.000 17 1 no 0.043 0 0
1 62 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 64 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 64 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 40 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.111 0 0
1 66 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LEU QD 19 no 100.0 100.0 3.601 3.601 0.000 13 5 no 0.043 0 0
1 67 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 68 GLU QB 92 no 35.0 88.6 0.021 0.024 0.003 4 0 no 0.174 0 0
1 69 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 70 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LEU QD 5 no 100.0 100.0 1.664 1.664 0.000 24 9 no 0.041 0 0
1 71 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 71 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 80 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 81 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 82 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 84 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 78 no 5.0 1.8 0.000 0.000 0.000 5 2 no 0.034 0 0
1 85 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 86 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0
1 88 LEU QD 24 no 70.0 99.9 0.278 0.278 0.000 11 5 no 0.074 0 0
1 89 LEU QD 14 no 100.0 100.0 8.161 8.161 0.000 16 4 no 0.014 0 0
1 90 VAL QG 8 no 95.0 99.9 0.805 0.805 0.001 21 2 no 0.039 0 0
1 91 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 93 VAL QG 9 no 100.0 100.0 4.854 4.854 0.000 21 4 no 0.022 0 0
1 95 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 96 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.048 0 0
1 96 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 99 LEU QD 28 no 50.0 100.0 0.473 0.473 0.000 9 3 no 0.037 0 0
1 100 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 101 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 101 LEU QD 11 no 100.0 100.0 6.541 6.543 0.002 21 7 no 0.092 0 0
1 102 ASP QB 83 no 65.0 99.7 0.059 0.059 0.000 4 0 no 0.041 0 0
1 104 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 105 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.057 0 0
1 106 VAL QG 10 no 100.0 100.0 10.336 10.336 0.000 21 7 no 0.050 0 0
1 107 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 PRO QG 127 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.092 0 0
1 108 GLN QE 26 no 80.0 99.9 1.210 1.211 0.001 10 2 no 0.077 0 0
1 109 LEU QB 113 no 100.0 74.8 0.000 0.000 0.000 3 3 no 0.022 0 0
1 109 LEU QD 7 no 100.0 99.9 2.511 2.512 0.001 22 7 no 0.065 0 0
1 110 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 HIS QB 64 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.065 0 0
1 113 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 113 LEU QD 12 no 100.0 100.0 2.150 2.151 0.000 21 9 no 0.036 0 0
1 115 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 115 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 116 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 12:59:16 AM GMT (wattos1)