NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630257 |
6e4j   |
30494 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e4j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.146
_Stereo_assign_list.Total_e_high_states 84.229
_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 10 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 9 no 100.0 100.0 3.716 3.716 0.000 25 4 no 0.042 0 0
1 12 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.062 0 0
1 13 LYS QB 58 no 100.0 100.0 0.223 0.223 0.000 11 0 no 0.000 0 0
1 13 LYS QG 67 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.098 0 0
1 14 GLU QB 75 no 100.0 99.7 2.385 2.392 0.007 8 1 no 0.245 0 0
1 14 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QB 48 no 100.0 97.7 0.110 0.113 0.003 13 3 no 0.150 0 0
1 15 LYS QD 28 no 95.0 100.0 0.375 0.375 0.000 18 5 no 0.034 0 0
1 15 LYS QG 66 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.078 0 0
1 16 LEU QB 11 no 50.0 100.0 0.033 0.033 0.000 23 10 no 0.000 0 0
1 16 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 17 GLU QB 87 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.140 0 0
1 17 GLU QG 41 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.098 0 0
1 18 LYS QB 45 no 100.0 100.0 0.160 0.160 0.000 13 1 no 0.000 0 0
1 18 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 20 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 32 10 no 0.090 0 0
1 21 ILE QG 37 no 10.0 100.0 0.003 0.003 0.000 14 2 no 0.000 0 0
1 22 GLU QB 22 no 100.0 100.0 0.215 0.215 0.000 19 3 no 0.000 0 0
1 22 GLU QG 29 no 100.0 100.0 0.147 0.147 0.000 17 2 no 0.004 0 0
1 23 VAL QG 1 no 100.0 100.0 9.487 9.488 0.000 47 11 no 0.037 0 0
1 24 ARG QB 18 no 100.0 100.0 0.982 0.982 0.000 21 9 no 0.000 0 0
1 24 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 25 PRO QB 89 no 85.0 100.0 0.086 0.086 0.000 6 1 no 0.000 0 0
1 25 PRO QD 17 no 100.0 100.0 0.191 0.191 0.000 21 7 no 0.000 0 0
1 25 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 TYR QB 26 no 100.0 100.0 1.283 1.283 0.000 18 4 no 0.000 0 0
1 27 VAL QG 3 no 100.0 100.0 19.031 19.031 0.000 40 12 no 0.000 0 0
1 28 GLU QB 71 no 70.0 92.7 0.170 0.183 0.013 9 0 no 0.175 0 0
1 28 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TYR QB 16 no 100.0 100.0 0.496 0.496 0.000 21 7 no 0.029 0 0
1 30 TYR QB 47 no 100.0 100.0 0.422 0.422 0.000 13 3 no 0.000 0 0
1 31 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 GLU QB 24 no 100.0 100.0 0.418 0.418 0.000 19 4 no 0.004 0 0
1 32 GLU QG 40 no 75.0 100.0 0.023 0.023 0.000 14 4 no 0.000 0 0
1 33 LEU QB 25 no 100.0 100.0 0.754 0.754 0.000 19 5 no 0.000 0 0
1 33 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 34 LYS QB 14 no 85.0 100.0 0.562 0.562 0.000 21 5 no 0.010 0 0
1 34 LYS QD 70 no 80.0 99.9 0.350 0.351 0.000 9 0 no 0.067 0 0
1 36 LEU QB 32 no 100.0 100.0 0.177 0.177 0.000 17 5 no 0.000 0 0
1 36 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.000 0 0
1 37 VAL QG 2 no 100.0 100.0 11.478 11.482 0.005 46 10 no 0.223 0 0
1 38 SER QB 61 no 100.0 99.8 0.320 0.320 0.001 10 2 no 0.106 0 0
1 39 LYS QB 13 no 100.0 100.0 0.534 0.534 0.000 22 6 no 0.036 0 0
1 39 LYS QD 39 no 90.0 99.5 0.788 0.792 0.004 14 4 no 0.261 0 0
1 39 LYS QG 60 no 40.0 100.0 0.013 0.013 0.000 10 1 no 0.000 0 0
1 40 ILE QG 19 no 100.0 100.0 1.619 1.619 0.000 20 2 no 0.000 0 0
1 41 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 4 no 100.0 99.9 1.532 1.533 0.001 33 3 no 0.129 0 0
1 45 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QD 84 no 20.0 95.7 0.004 0.004 0.000 6 0 no 0.057 0 0
1 46 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 35 no 100.0 98.5 0.292 0.297 0.005 15 1 no 0.175 0 0
1 47 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 30 no 100.0 100.0 0.359 0.359 0.000 17 3 no 0.022 0 0
1 49 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 VAL QG 59 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.208 0 0
1 54 LEU QB 7 no 100.0 100.0 0.614 0.615 0.000 29 13 no 0.049 0 0
1 54 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 55 ARG QB 36 no 100.0 100.0 0.017 0.017 0.000 15 4 no 0.000 0 0
1 55 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 55 ARG QG 20 no 100.0 100.0 0.647 0.647 0.000 20 3 no 0.000 0 0
1 56 GLU QB 57 no 100.0 99.9 0.887 0.888 0.001 11 0 no 0.089 0 0
1 56 GLU QG 34 no 100.0 99.8 1.797 1.801 0.004 15 0 no 0.173 0 0
1 57 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 58 GLU QB 8 no 100.0 100.0 0.253 0.253 0.000 25 4 no 0.002 0 0
1 58 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 59 LYS QB 56 no 100.0 100.0 1.420 1.420 0.000 11 0 no 0.000 0 0
1 59 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 46 no 100.0 99.6 1.248 1.253 0.005 13 2 no 0.204 0 0
1 63 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 PRO QG 79 no 100.0 99.4 1.086 1.093 0.007 7 3 no 0.204 0 0
1 65 PHE QB 74 no 100.0 99.7 0.865 0.868 0.003 8 1 no 0.195 0 0
1 66 LYS QB 31 no 100.0 99.8 0.335 0.336 0.001 17 4 no 0.065 0 0
1 66 LYS QD 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.135 0 0
1 66 LYS QE 103 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.188 0 0
1 66 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.054 0 0
1 68 ASP QB 54 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.232 0 0
1 69 ILE QG 33 no 100.0 100.0 0.368 0.368 0.000 16 2 no 0.000 0 0
1 70 ARG QB 62 no 100.0 100.0 0.248 0.248 0.000 10 4 no 0.000 0 0
1 70 ARG QD 49 no 95.0 97.0 1.923 1.983 0.060 13 4 no 0.368 0 0
1 70 ARG QG 38 no 100.0 99.9 1.046 1.047 0.001 14 4 no 0.122 0 0
1 71 ILE QG 15 no 95.0 100.0 0.207 0.207 0.000 21 7 no 0.000 0 0
1 72 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 72 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 73 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 73 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.049 0 0
1 74 ASP QB 69 no 55.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
1 75 PHE QB 23 no 85.0 100.0 0.075 0.075 0.000 19 4 no 0.000 0 0
1 76 LEU QB 21 no 50.0 99.9 0.071 0.071 0.000 19 3 no 0.029 0 0
1 76 LEU QD 5 no 100.0 100.0 12.025 12.027 0.001 33 8 no 0.084 0 0
1 77 GLU QB 81 no 100.0 100.0 0.208 0.208 0.000 6 0 no 0.000 0 0
1 77 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 78 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 4:55:30 PM GMT (wattos1)