NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452246 |
2rqm   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.227
_Stereo_assign_list.Total_e_high_states 33.837
_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 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ASN QD 19 no 25.0 99.9 0.054 0.054 0.000 2 0 no 0.024 0 0
1 24 ILE QG 55 no 90.0 99.9 1.651 1.653 0.002 1 0 no 0.146 0 0
1 25 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLU QG 53 no 25.0 68.4 0.002 0.003 0.001 1 0 no 0.132 0 0
1 26 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 PRO QD 5 no 100.0 50.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 32 HIS QB 18 no 95.0 97.7 0.549 0.562 0.013 2 0 no 0.212 0 0
1 33 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 LYS QE 49 no 65.0 99.7 0.993 0.996 0.003 1 0 no 0.115 0 0
1 34 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 PRO QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 38 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PRO QD 8 no 45.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 40 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 SER QB 45 no 5.0 63.5 0.000 0.000 0.000 1 0 no 0.033 0 0
1 44 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 PRO QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 LEU QD 42 no 35.0 100.0 0.326 0.326 0.000 1 0 no 0.048 0 0
1 63 MET QB 41 no 25.0 89.5 0.010 0.011 0.001 1 0 no 0.085 0 0
1 66 VAL QG 4 no 85.0 100.0 0.139 0.139 0.000 8 3 no 0.000 0 0
1 71 ASN QD 13 no 95.0 21.7 0.001 0.005 0.004 3 1 no 0.153 0 0
1 72 PRO QD 22 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.097 0 0
1 74 GLU QB 40 no 65.0 95.0 0.023 0.024 0.001 1 0 no 0.092 0 0
1 75 LYS QB 39 no 10.0 78.1 0.004 0.005 0.001 1 0 no 0.134 0 0
1 79 GLU QB 38 no 5.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 80 ILE QG 37 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 83 LEU QB 12 no 50.0 99.7 0.137 0.137 0.000 3 1 no 0.058 0 0
1 86 GLY QA 21 no 5.0 98.5 0.008 0.008 0.000 2 1 no 0.050 0 0
1 88 LEU QD 1 no 100.0 100.0 2.726 2.727 0.001 25 3 no 0.066 0 0
1 89 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QD 9 no 60.0 99.9 0.193 0.193 0.000 4 1 no 0.050 0 0
1 93 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 TYR QD 26 no 65.0 69.7 3.251 4.664 1.413 2 2 no 0.038 0 0
1 93 TYR QE 25 no 65.0 69.5 3.824 5.505 1.681 2 2 no 0.017 0 0
1 94 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 GLN QE 34 no 10.0 93.1 0.017 0.018 0.001 1 0 no 0.127 0 0
1 98 PHE QB 33 no 45.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 100 VAL QG 7 no 40.0 100.0 0.728 0.728 0.000 4 0 no 0.021 0 0
1 106 ILE QG 32 no 10.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 107 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 TYR QD 24 no 65.0 69.5 3.824 5.505 1.681 2 2 yes 3.753 15 16
1 114 TYR QE 23 no 65.0 69.7 3.251 4.664 1.413 2 2 yes 3.704 14 15
1 118 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 LEU QD 2 no 100.0 100.0 1.485 1.485 0.000 15 5 no 0.043 0 0
1 125 GLN QE 11 no 95.0 99.9 1.537 1.538 0.001 3 1 no 0.062 0 0
1 125 GLN QG 28 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.142 0 0
1 133 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 LEU QD 3 no 80.0 99.9 0.817 0.818 0.001 11 0 no 0.064 0 0
1 139 PRO QB 6 no 100.0 99.8 1.873 1.878 0.004 6 1 no 0.139 0 0
1 140 GLY QA 20 no 50.0 97.6 0.134 0.138 0.003 2 1 no 0.139 0 0
stop_
save_
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