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 |
|
|
568420 |
2m3b   |
18952 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.2
_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 1.918
_Stereo_assign_list.Total_e_high_states 16.934
_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 LYS QB 40 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.185 0 0
1 4 VAL QG 60 no 100.0 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
1 7 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QD 39 no 100.0 98.5 0.658 0.668 0.010 3 0 no 0.131 0 0
1 27 ASN QB 70 no 80.0 69.9 0.236 0.338 0.102 2 2 no 0.731 0 4
1 27 ASN QD 69 no 100.0 0.0 0.000 0.102 0.102 2 2 no 0.731 0 4
1 28 LEU QD 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 ASN QD 5 no 100.0 91.7 0.982 1.071 0.089 6 0 no 0.466 0 0
1 31 LEU QB 119 yes 100.0 100.0 0.242 0.242 0.000 1 0 no 0.000 0 0
1 31 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ASN QB 14 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.270 0 0
1 37 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LEU QB 59 no 100.0 100.0 0.621 0.621 0.000 2 0 no 0.000 0 0
1 39 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 LEU QD 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QB 36 no 100.0 0.0 0.000 0.029 0.029 3 0 no 0.231 0 0
1 51 LEU QB 57 no 100.0 100.0 0.056 0.056 0.000 2 0 no 0.751 0 2
1 51 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 LYS QB 35 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.188 0 0
2 4 VAL QG 56 no 100.0 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
2 7 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 LEU QD 34 no 100.0 98.4 0.654 0.664 0.010 3 0 no 0.141 0 0
2 27 ASN QB 68 no 80.0 68.9 0.224 0.326 0.101 2 2 no 0.724 0 4
2 27 ASN QD 67 no 100.0 0.0 0.000 0.101 0.101 2 2 no 0.724 0 4
2 28 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 30 ASN QD 4 no 100.0 91.9 1.002 1.091 0.089 6 0 no 0.460 0 0
2 31 LEU QB 109 yes 100.0 100.0 0.238 0.238 0.000 1 0 no 0.000 0 0
2 31 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 34 ASN QB 12 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.272 0 0
2 37 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 39 LEU QB 55 no 100.0 100.0 0.635 0.635 0.000 2 0 no 0.000 0 0
2 39 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 42 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 42 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 43 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 43 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 49 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 MET QB 31 no 100.0 0.0 0.000 0.029 0.029 3 0 no 0.229 0 0
2 51 LEU QB 53 no 100.0 100.0 0.057 0.057 0.000 2 0 no 0.760 0 2
2 51 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 52 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 3 LYS QB 30 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.185 0 0
3 4 VAL QG 52 no 100.0 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
3 7 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 7 LEU QD 29 no 100.0 98.5 0.660 0.670 0.010 3 0 no 0.143 0 0
3 27 ASN QB 66 no 80.0 70.5 0.238 0.337 0.100 2 2 no 0.731 0 4
3 27 ASN QD 65 no 100.0 0.0 0.000 0.100 0.100 2 2 no 0.731 0 4
3 28 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 30 ASN QD 3 no 100.0 91.6 0.986 1.076 0.090 6 0 no 0.462 0 0
3 31 LEU QB 99 yes 100.0 100.0 0.240 0.240 0.000 1 0 no 0.000 0 0
3 31 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 34 ASN QB 10 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.273 0 0
3 37 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 39 LEU QB 51 no 100.0 100.0 0.646 0.646 0.000 2 0 no 0.000 0 0
3 39 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 42 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 42 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 43 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 43 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 44 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 49 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 50 MET QB 26 no 100.0 0.0 0.000 0.027 0.027 3 0 no 0.236 0 0
3 51 LEU QB 49 no 100.0 100.0 0.058 0.058 0.000 2 0 no 0.763 0 2
3 51 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 52 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 3 LYS QB 25 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.184 0 0
4 4 VAL QG 48 no 100.0 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
4 7 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 7 LEU QD 24 no 100.0 98.4 0.658 0.669 0.011 3 0 no 0.149 0 0
4 27 ASN QB 64 no 80.0 70.3 0.239 0.340 0.101 2 2 no 0.726 0 3
4 27 ASN QD 63 no 0.0 0.0 0.000 0.101 0.101 2 2 no 0.726 0 3
4 28 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 30 ASN QD 2 no 100.0 91.3 1.012 1.108 0.097 6 0 no 0.472 0 0
4 31 LEU QB 89 yes 100.0 100.0 0.240 0.240 0.000 1 0 no 0.000 0 0
4 31 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 34 ASN QB 8 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.272 0 0
4 37 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 39 LEU QB 47 no 100.0 100.0 0.643 0.643 0.000 2 0 no 0.000 0 0
4 39 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 42 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 42 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 43 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 43 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 44 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 49 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 50 MET QB 21 no 100.0 0.0 0.000 0.028 0.028 3 0 no 0.240 0 0
4 51 LEU QB 45 no 100.0 100.0 0.056 0.056 0.000 2 0 no 0.755 0 2
4 51 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 52 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 3 LYS QB 20 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.187 0 0
5 4 VAL QG 44 no 100.0 100.0 0.151 0.151 0.000 2 0 no 0.000 0 0
5 7 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
5 7 LEU QD 19 no 100.0 98.6 0.657 0.666 0.009 3 0 no 0.143 0 0
5 27 ASN QB 62 no 80.0 68.8 0.226 0.329 0.103 2 2 no 0.731 0 4
5 27 ASN QD 61 no 100.0 0.0 0.000 0.103 0.103 2 2 no 0.731 0 4
5 28 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 30 ASN QD 1 no 100.0 91.6 0.994 1.084 0.091 6 0 no 0.477 0 0
5 31 LEU QB 79 yes 100.0 100.0 0.244 0.244 0.000 1 0 no 0.000 0 0
5 31 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 34 ASN QB 6 no 100.0 0.0 0.000 0.052 0.052 4 0 no 0.274 0 0
5 37 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 39 LEU QB 43 no 100.0 100.0 0.646 0.646 0.000 2 0 no 0.000 0 0
5 39 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 42 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
5 42 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 43 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
5 43 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 44 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 49 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
5 50 MET QB 16 no 100.0 0.0 0.000 0.030 0.030 3 0 no 0.239 0 0
5 51 LEU QB 41 no 100.0 100.0 0.057 0.057 0.000 2 0 no 0.758 0 2
5 51 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 52 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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