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 |
|
|
500060 |
2l7e   |
17352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 0.026
_Stereo_assign_list.Total_e_high_states 7.814
_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 6 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ARG QB 17 no 90.0 100.0 0.704 0.704 0.000 8 0 no 0.000 0 0
1 7 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 9 ILE QG 71 no 10.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 11 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QB 21 no 100.0 100.0 1.055 1.055 0.000 7 0 no 0.057 0 0
1 15 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 HIS QB 16 no 20.0 98.9 0.036 0.037 0.000 8 0 no 0.072 0 0
1 17 ILE QG 69 no 10.0 99.8 0.044 0.044 0.000 3 0 no 0.030 0 0
1 19 PRO QB 68 no 100.0 100.0 0.253 0.253 0.000 3 0 no 0.016 0 0
1 20 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 29 VAL QG 12 no 45.0 100.0 0.492 0.492 0.000 9 2 no 0.020 0 0
1 30 ARG QB 6 no 75.0 99.8 0.131 0.131 0.000 10 0 no 0.037 0 0
1 31 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.054 0 0
1 31 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 TRP QB 36 no 100.0 100.0 0.257 0.257 0.000 6 0 no 0.015 0 0
1 34 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 20 no 40.0 99.6 0.075 0.076 0.000 7 0 no 0.061 0 0
1 37 VAL QG 42 no 100.0 100.0 0.664 0.664 0.000 5 0 no 0.019 0 0
1 38 LEU QB 57 no 5.0 99.6 0.004 0.004 0.000 4 0 no 0.010 0 0
1 39 LEU QD 35 no 35.0 99.8 0.075 0.075 0.000 6 0 no 0.055 0 0
1 40 ASP QB 67 no 100.0 46.0 0.000 0.000 0.000 3 0 no 0.065 0 0
1 41 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 34 no 50.0 99.6 0.012 0.012 0.000 6 0 no 0.025 0 0
1 43 GLY QA 41 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.082 0 0
1 44 LYS QB 33 no 70.0 97.4 0.071 0.073 0.002 6 0 no 0.072 0 0
1 45 GLU QB 32 no 65.0 100.0 0.328 0.328 0.000 6 0 no 0.026 0 0
1 46 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 10 no 100.0 73.7 0.002 0.002 0.001 9 0 no 0.094 0 0
1 52 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.053 0 0
1 53 LYS QB 15 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.062 0 0
1 53 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 LYS QG 56 no 65.0 100.0 0.081 0.081 0.000 4 0 no 0.000 0 0
1 54 VAL QG 66 no 20.0 98.8 0.003 0.003 0.000 3 0 no 0.018 0 0
1 57 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 60 PRO QB 54 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.133 0 0
1 60 PRO QG 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 62 PHE QB 14 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 64 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 65 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 67 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QD 52 no 35.0 100.0 0.336 0.337 0.000 4 0 no 0.024 0 0
1 69 PHE QB 13 no 40.0 99.8 0.041 0.041 0.000 8 0 no 0.034 0 0
1 73 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 74 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ARG QB 19 no 65.0 99.6 0.455 0.457 0.002 7 0 no 0.103 0 0
1 75 ARG QD 51 no 55.0 99.9 0.264 0.264 0.000 4 0 no 0.034 0 0
1 76 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 37 no 10.0 92.5 0.007 0.008 0.001 6 1 no 0.051 0 0
1 81 TRP QB 22 no 30.0 99.8 0.105 0.105 0.000 7 1 no 0.045 0 0
1 82 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 83 GLY QA 8 no 25.0 96.2 0.006 0.007 0.000 9 0 no 0.042 0 0
1 85 PRO QB 65 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.075 0 0
1 86 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 LEU QD 1 no 30.0 99.9 0.283 0.283 0.000 20 4 no 0.031 0 0
1 87 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 89 SER QB 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 90 VAL QG 3 no 100.0 99.9 0.832 0.832 0.001 12 0 no 0.061 0 0
1 91 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PHE QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 LEU QB 48 no 55.0 99.9 0.402 0.402 0.000 4 0 no 0.039 0 0
1 94 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 97 GLY QA 7 no 0.0 0.0 0.000 0.001 0.001 9 0 no 0.053 0 0
1 98 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 102 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 18 no 95.0 24.2 0.000 0.000 0.000 8 2 no 0.026 0 0
1 105 LEU QD 29 no 75.0 100.0 0.456 0.456 0.000 6 0 no 0.039 0 0
1 106 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 107 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 108 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 109 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QB 26 no 90.0 95.1 0.021 0.022 0.001 6 0 no 0.048 0 0
1 112 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 113 GLU QB 25 no 15.0 97.8 0.163 0.167 0.004 6 0 no 0.091 0 0
1 114 VAL QG 2 no 70.0 97.4 0.114 0.117 0.003 14 0 no 0.078 0 0
1 116 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 117 VAL QG 84 no 5.0 86.4 0.000 0.000 0.000 1 0 no 0.022 0 0
1 118 ILE QG 45 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 119 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 122 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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