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 |
|
|
554469 |
2le8   |
17702 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2le8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 19
_Stereo_assign_list.Total_e_low_states 0.106
_Stereo_assign_list.Total_e_high_states 79.823
_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 2 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 7 no 0.0 0.0 0.000 0.001 0.001 14 0 no 0.043 0 0
1 12 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 24 no 100.0 99.7 2.693 2.702 0.009 7 0 no 0.130 0 0
1 18 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 18 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LEU QB 8 no 100.0 99.9 5.168 5.172 0.005 14 4 no 0.125 0 0
1 19 LEU QD 19 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.062 0 0
1 20 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 31 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
1 22 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 22 LEU QD 5 no 100.0 100.0 13.559 13.563 0.004 18 8 no 0.062 0 0
1 23 HIS QB 21 no 100.0 99.9 1.245 1.246 0.001 8 0 no 0.060 0 0
1 27 VAL QG 11 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.077 0 0
1 28 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 42 VAL QG 10 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.158 0 0
1 43 ASN QB 13 no 100.0 99.7 1.132 1.135 0.003 11 1 no 0.118 0 0
1 43 ASN QD 44 no 100.0 100.0 1.379 1.379 0.001 3 1 no 0.077 0 0
1 44 TRP QB 30 no 100.0 100.0 0.424 0.424 0.000 6 0 no 0.000 0 0
1 45 TYR QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 46 LEU QD 1 no 100.0 100.0 20.516 20.524 0.008 30 1 no 0.191 0 0
1 51 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 53 ILE QG 28 no 100.0 100.0 1.763 1.763 0.000 6 0 no 0.000 0 0
1 54 ASP QB 57 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 55 SER QB 38 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.129 0 0
1 57 GLU QB 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.122 0 0
1 58 GLU QG 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 60 ILE QG 23 no 84.2 99.9 1.912 1.915 0.002 7 0 no 0.132 0 0
1 61 ASN QB 12 no 100.0 100.0 2.766 2.766 0.001 11 1 no 0.076 0 0
1 61 ASN QD 4 no 100.0 99.8 2.749 2.755 0.006 18 1 no 0.122 0 0
1 66 ILE QG 25 no 100.0 100.0 2.202 2.203 0.000 7 1 no 0.046 0 0
1 69 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.051 0 0
1 71 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 73 LEU QD 15 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.105 0 0
1 75 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.161 0 0
1 82 GLU QB 20 no 100.0 99.9 1.403 1.404 0.001 8 0 no 0.082 0 0
1 85 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 85 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 9 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.114 0 0
1 89 LYS QB 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 93 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 96 GLU QB 14 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.094 0 0
1 98 TYR QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 99 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 100 GLU QB 50 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 101 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 TYR QB 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 105 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 18 0 no 0.096 0 0
1 106 VAL QG 2 no 100.0 100.0 14.349 14.355 0.006 21 2 no 0.225 0 0
1 107 ASN QB 26 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.220 0 0
1 109 ASN QD 48 no 94.7 99.8 1.160 1.163 0.002 2 0 no 0.120 0 0
1 110 TYR QB 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 111 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 111 LEU QD 6 no 100.0 99.9 5.297 5.300 0.003 15 2 no 0.165 0 0
1 113 GLU QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
1 114 ASP QB 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.188 0 0
2 13 ARG QG 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.193 0 0
2 15 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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