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 |
|
|
631266 |
6grv   |
34282 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6grv
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 20
_Stereo_assign_list.Total_e_low_states 0.454
_Stereo_assign_list.Total_e_high_states 83.118
_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 LEU QD 5 no 100.0 99.9 6.025 6.032 0.007 13 0 no 0.147 0 0
1 5 CYS QB 4 no 100.0 98.3 1.630 1.658 0.028 15 4 no 0.232 0 0
1 6 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 CYS QB 27 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.110 0 0
1 8 PRO QB 41 no 100.0 98.3 0.665 0.676 0.012 3 0 no 0.193 0 0
1 8 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 HIS QB 56 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.000 0 0
1 12 CYS QB 18 no 100.0 99.9 1.340 1.342 0.002 9 3 no 0.114 0 0
1 13 LYS QG 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
1 14 VAL QG 1 no 100.0 99.6 16.842 16.904 0.062 36 8 no 0.232 0 0
1 15 ASP QB 10 no 100.0 98.4 3.236 3.290 0.054 12 6 no 0.351 0 0
1 16 PRO QD 22 no 100.0 95.5 0.415 0.434 0.020 7 2 no 0.351 0 0
1 18 ARG QB 23 no 100.0 100.0 3.645 3.646 0.001 7 3 no 0.094 0 0
1 19 VAL QG 2 no 100.0 99.9 10.815 10.830 0.015 29 6 no 0.161 0 0
1 20 PHE QB 11 no 100.0 99.6 2.274 2.282 0.008 11 2 no 0.151 0 0
1 21 ASN QB 17 no 100.0 95.0 0.255 0.268 0.013 10 4 no 0.159 0 0
1 21 ASN QD 13 no 95.0 98.1 0.252 0.257 0.005 11 3 no 0.145 0 0
1 22 HIS QB 7 no 100.0 99.3 1.007 1.014 0.007 12 1 no 0.144 0 0
1 23 ASP QB 21 no 100.0 99.8 1.995 1.999 0.004 7 1 no 0.113 0 0
1 25 GLU QB 20 no 100.0 99.6 3.280 3.292 0.012 7 1 no 0.157 0 0
1 27 TYR QB 9 no 100.0 99.3 1.721 1.732 0.011 12 2 no 0.157 0 0
1 28 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 SER QB 8 no 100.0 99.1 1.919 1.937 0.018 12 2 no 0.216 0 0
1 30 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 3 no 100.0 99.9 4.197 4.204 0.006 16 0 no 0.102 0 0
1 34 GLU QG 25 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.170 0 0
1 35 GLN QB 40 no 100.0 100.0 0.598 0.598 0.000 3 0 no 0.000 0 0
1 35 GLN QG 37 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.182 0 0
1 36 HIS QB 6 no 100.0 99.6 3.553 3.566 0.013 12 1 no 0.173 0 0
1 37 PRO QB 59 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.147 0 0
1 37 PRO QD 36 no 100.0 100.0 0.928 0.928 0.000 4 0 no 0.030 0 0
1 37 PRO QG 29 no 100.0 100.0 1.214 1.214 0.000 5 2 no 0.057 0 0
1 38 ASN QD 16 no 100.0 98.2 1.378 1.402 0.025 10 4 no 0.375 0 0
1 39 GLY QA 19 no 100.0 99.8 1.334 1.337 0.003 7 1 no 0.143 0 0
1 40 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 52 no 100.0 100.0 0.617 0.617 0.000 2 0 no 0.000 0 0
1 42 CYS QB 12 no 100.0 99.9 6.168 6.175 0.007 11 3 no 0.198 0 0
1 43 PRO QB 38 no 100.0 96.6 1.368 1.416 0.048 4 3 no 0.298 0 0
1 43 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 CYS QB 15 no 100.0 96.6 0.505 0.522 0.018 10 0 no 0.263 0 0
1 49 CYS QB 14 no 100.0 99.3 0.358 0.361 0.003 10 0 no 0.098 0 0
1 50 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 60 ILE QG 48 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.211 0 0
1 62 ASN QD 47 no 100.0 100.0 0.666 0.666 0.000 2 0 no 0.024 0 0
1 63 ASN QB 31 no 85.0 99.8 1.185 1.188 0.003 4 0 no 0.139 0 0
1 63 ASN QD 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.180 0 0
1 64 GLN QB 30 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.160 0 0
1 65 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 39 no 100.0 99.9 1.051 1.053 0.001 3 0 no 0.132 0 0
stop_
save_
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