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 |
|
|
597507 |
2n4e   |
25666 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.993
_Stereo_assign_list.Total_e_high_states 107.502
_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 8 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 12 ILE QG 27 no 95.0 98.6 0.302 0.306 0.004 14 2 no 0.153 0 0
1 13 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 VAL QG 4 no 100.0 99.9 8.489 8.494 0.005 33 4 no 0.180 0 0
1 15 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 15 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 TYR QD 25 no 100.0 100.0 15.062 15.065 0.003 15 8 no 0.103 0 0
1 29 TYR QE 36 no 100.0 100.0 20.102 20.104 0.002 12 6 no 0.084 0 0
1 31 VAL QG 2 no 100.0 99.9 5.730 5.733 0.003 47 13 no 0.162 0 0
1 34 GLU QG 51 no 100.0 0.0 0.000 0.169 0.169 8 2 no 0.048 0 0
1 36 GLU QB 7 no 100.0 99.9 0.695 0.696 0.001 21 4 no 0.121 0 0
1 36 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 37 LEU QB 9 no 100.0 99.8 0.318 0.319 0.001 20 8 no 0.086 0 0
1 37 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.082 0 0
1 38 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 39 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 VAL QG 31 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.101 0 0
1 41 LEU QB 32 no 65.0 99.3 0.117 0.117 0.001 13 4 no 0.065 0 0
1 41 LEU QD 17 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.189 0 0
1 42 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.023 0 0
1 44 LEU QD 21 no 0.0 0.0 0.000 0.000 0.000 16 10 no 0.021 0 0
1 45 LYS QB 6 no 100.0 100.0 1.097 1.097 0.000 22 14 no 0.026 0 0
1 45 LYS QD 10 no 100.0 100.0 0.734 0.734 0.000 20 14 no 0.000 0 0
1 45 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 45 LYS QG 8 no 100.0 99.7 0.658 0.660 0.002 21 11 no 0.000 0 0
1 46 ASP QB 30 no 50.0 31.7 1.232 3.887 2.655 14 6 yes 2.817 5 5
1 47 TYR QB 24 no 55.0 99.7 0.071 0.071 0.000 15 5 no 0.050 0 0
1 47 TYR QD 70 yes 75.0 66.3 2.698 4.073 1.374 5 3 no 0.920 0 3
1 47 TYR QE 113 no 100.0 100.0 0.063 0.063 0.000 2 1 no 0.517 0 1
1 48 ILE QG 11 no 100.0 100.0 0.596 0.596 0.000 19 2 no 0.000 0 0
1 49 LYS QB 18 no 100.0 99.7 0.445 0.446 0.002 16 6 no 0.149 0 0
1 49 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LYS QG 48 no 80.0 100.0 0.043 0.043 0.000 8 1 no 0.000 0 0
1 50 LYS QB 41 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.200 0 0
1 50 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 57 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 60 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 63 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 63 ARG QG 45 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.128 0 0
1 65 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 66 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.172 0 0
1 70 LYS QB 13 no 100.0 99.4 0.755 0.760 0.004 18 8 no 0.184 0 0
1 70 LYS QD 23 no 100.0 100.0 0.186 0.186 0.000 15 5 no 0.000 0 0
1 70 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 LYS QG 29 no 100.0 50.1 1.095 2.187 1.092 14 4 no 0.000 0 0
1 71 PHE QB 14 no 100.0 100.0 0.879 0.879 0.000 17 2 no 0.000 0 0
1 71 PHE QD 12 no 45.0 36.2 0.448 1.237 0.789 18 5 yes 2.146 4 18
1 71 PHE QE 19 no 30.0 41.7 0.404 0.967 0.563 16 7 yes 2.053 8 10
1 74 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 LEU QD 5 no 100.0 0.0 0.000 0.496 0.496 22 6 yes 1.437 4 10
1 76 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 77 LYS QB 15 no 85.0 99.7 1.319 1.323 0.004 17 4 no 0.190 0 0
1 77 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QE 50 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.104 0 0
1 77 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 3 no 100.0 92.2 15.877 17.221 1.343 46 22 yes 1.819 10 14
1 79 TYR QB 22 no 20.0 98.3 0.027 0.028 0.000 15 3 no 0.000 0 0
1 79 TYR QD 28 no 70.0 67.3 2.703 4.015 1.313 14 4 yes 2.281 15 41
1 79 TYR QE 49 no 55.0 14.0 0.436 3.121 2.685 8 2 yes 2.247 21 29
1 81 GLU QB 16 no 100.0 100.0 0.688 0.688 0.000 16 4 no 0.024 0 0
1 81 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 82 LEU QB 65 no 50.0 94.3 0.569 0.604 0.035 6 3 no 0.000 0 0
1 82 LEU QD 1 no 100.0 96.2 10.439 10.854 0.415 51 25 yes 2.601 1 3
1 84 TYR QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 TYR QE 95 no 55.0 94.9 0.234 0.246 0.012 2 0 no 0.979 0 7
1 85 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.062 0 0
1 98 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 GLU QG 55 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.199 0 0
1 101 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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