NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376343 |
1fjn   |
4640 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fjn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 0.347
_Stereo_assign_list.Total_e_high_states 23.907
_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 1 GLY QA 36 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.129 0 0
1 2 PHE QB 9 no 60.0 97.4 0.062 0.064 0.002 7 1 no 0.091 0 0
1 3 GLY QA 10 no 100.0 98.2 1.114 1.134 0.020 7 3 no 0.142 0 0
1 4 CYS QB 19 no 100.0 99.9 0.163 0.163 0.000 5 0 no 0.035 0 0
1 5 PRO QD 41 no 100.0 100.0 1.879 1.879 0.000 3 1 no 0.020 0 0
1 6 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASN QB 34 no 65.0 99.5 0.016 0.016 0.000 4 0 no 0.030 0 0
1 8 TYR QB 33 no 60.0 95.7 0.026 0.027 0.001 4 0 no 0.139 0 0
1 9 GLN QB 8 no 100.0 99.8 0.381 0.382 0.001 8 3 no 0.033 0 0
1 9 GLN QG 32 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.125 0 0
1 10 CYS QB 14 no 100.0 64.1 0.023 0.035 0.013 6 0 no 0.178 0 0
1 11 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 12 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 12 ARG QG 40 no 85.0 99.5 0.074 0.074 0.000 3 0 no 0.088 0 0
1 13 HIS QB 12 no 100.0 100.0 0.105 0.105 0.000 6 0 no 0.004 0 0
1 14 CYS QB 3 no 100.0 99.9 1.741 1.742 0.001 10 2 no 0.092 0 0
1 15 LYS QB 30 no 100.0 100.0 0.599 0.599 0.000 4 0 no 0.018 0 0
1 15 LYS QE 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 15 LYS QG 48 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.084 0 0
1 16 SER QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.037 0 0
1 17 ILE QG 49 no 100.0 100.0 0.272 0.272 0.000 1 0 no 0.000 0 0
1 18 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 26 no 100.0 99.7 0.319 0.320 0.001 4 0 no 0.074 0 0
1 20 ARG QB 18 no 90.0 87.8 0.117 0.134 0.016 6 2 no 0.248 0 0
1 20 ARG QD 25 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 20 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 2 no 100.0 100.0 1.715 1.715 0.000 10 1 no 0.000 0 0
1 22 GLY QA 7 no 100.0 99.0 2.318 2.341 0.023 9 2 no 0.187 0 0
1 23 GLY QA 5 no 100.0 98.7 0.281 0.284 0.004 9 0 no 0.113 0 0
1 24 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 25 CYS QB 6 no 100.0 98.0 0.201 0.205 0.004 9 2 no 0.126 0 0
1 26 GLY QA 1 no 100.0 99.8 3.139 3.146 0.007 12 2 no 0.168 0 0
1 27 GLY QA 17 no 100.0 98.9 1.687 1.705 0.018 6 2 no 0.175 0 0
1 28 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 HIS QB 4 no 100.0 94.9 0.023 0.025 0.001 9 0 no 0.188 0 0
1 30 ARG QB 39 no 100.0 0.0 0.000 0.013 0.013 4 2 no 0.169 0 0
1 30 ARG QG 38 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.090 0 0
1 31 LEU QB 23 no 100.0 100.0 0.824 0.824 0.000 4 0 no 0.000 0 0
1 31 LEU QD 21 no 100.0 100.0 2.691 2.691 0.000 5 1 no 0.000 0 0
1 32 ARG QB 16 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.114 0 0
1 33 CYS QB 15 no 100.0 78.1 0.652 0.835 0.183 6 1 no 0.755 0 5
1 35 CYS QB 37 no 100.0 100.0 1.197 1.197 0.000 4 2 no 0.038 0 0
1 36 TYR QB 11 no 100.0 99.8 0.767 0.769 0.002 6 0 no 0.057 0 0
1 37 ARG QB 22 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.202 0 0
1 37 ARG QG 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.142 0 0
1 38 CYS QB 20 no 100.0 99.4 1.062 1.068 0.006 5 1 no 0.188 0 0
1 39 GLY QA 42 no 95.0 94.0 0.116 0.123 0.007 2 0 no 0.279 0 0
stop_
save_
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