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 |
|
|
425430 |
2gl1   |
7092 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gl1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 18
_Stereo_assign_list.Total_e_low_states 0.238
_Stereo_assign_list.Total_e_high_states 46.827
_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 LYS QB 45 no 22.2 80.0 0.018 0.022 0.004 4 0 no 0.153 0 0
1 3 CYS QB 10 no 100.0 100.0 4.075 4.076 0.001 15 6 no 0.059 0 0
1 4 GLU QB 3 no 100.0 99.7 1.825 1.831 0.006 20 3 no 0.089 0 0
1 4 GLU QG 6 no 100.0 99.9 1.604 1.605 0.001 18 3 no 0.063 0 0
1 5 ASN QB 22 no 100.0 99.7 0.325 0.326 0.001 11 4 no 0.079 0 0
1 5 ASN QD 41 no 100.0 99.1 0.002 0.002 0.000 6 4 no 0.101 0 0
1 6 LEU QB 8 no 100.0 92.7 0.406 0.438 0.032 16 4 no 0.190 0 0
1 6 LEU QD 1 no 100.0 100.0 0.710 0.710 0.000 32 7 no 0.044 0 0
1 8 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 TYR QB 7 no 100.0 99.8 0.974 0.976 0.002 16 1 no 0.084 0 0
1 11 ARG QB 37 no 66.7 99.8 0.100 0.100 0.000 7 0 no 0.054 0 0
1 12 GLY QA 34 no 100.0 100.0 0.102 0.102 0.000 8 0 no 0.018 0 0
1 14 CYS QB 39 no 72.2 99.9 0.195 0.195 0.000 6 0 no 0.033 0 0
1 15 PHE QB 24 no 100.0 100.0 0.328 0.328 0.000 10 0 no 0.009 0 0
1 18 GLY QA 21 no 100.0 100.0 2.814 2.814 0.000 11 2 no 0.000 0 0
1 20 CYS QB 11 no 100.0 96.8 0.682 0.705 0.023 14 2 no 0.132 0 0
1 21 ASP QB 20 no 100.0 99.9 1.539 1.541 0.002 11 2 no 0.089 0 0
1 22 ASP QB 33 no 100.0 100.0 0.328 0.328 0.000 8 0 no 0.044 0 0
1 23 HIS QB 9 no 100.0 100.0 0.902 0.902 0.000 15 0 no 0.000 0 0
1 24 CYS QB 2 no 100.0 99.9 1.202 1.203 0.001 30 9 no 0.070 0 0
1 25 LYS QB 27 no 100.0 98.0 1.383 1.411 0.028 9 0 no 0.206 0 0
1 25 LYS QE 46 no 16.7 100.0 0.090 0.090 0.000 3 0 no 0.000 0 0
1 26 ASN QB 30 no 61.1 100.0 0.103 0.103 0.000 9 3 no 0.009 0 0
1 26 ASN QD 38 no 100.0 99.6 1.613 1.619 0.006 7 4 no 0.117 0 0
1 27 LYS QB 28 no 100.0 36.9 0.000 0.001 0.001 9 1 no 0.068 0 0
1 28 GLU QB 5 no 100.0 99.9 1.224 1.225 0.001 19 4 no 0.078 0 0
1 28 GLU QG 14 no 100.0 96.1 0.373 0.388 0.015 14 3 no 0.341 0 0
1 29 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 LEU QB 4 no 100.0 100.0 3.106 3.107 0.001 20 5 no 0.045 0 0
1 31 ARG QB 16 no 66.7 58.2 0.030 0.052 0.022 13 2 no 0.168 0 0
1 31 ARG QD 35 no 44.4 99.7 0.421 0.422 0.001 8 2 no 0.113 0 0
1 32 SER QB 44 no 100.0 99.8 0.841 0.843 0.002 5 0 no 0.055 0 0
1 33 GLY QA 17 no 100.0 99.8 0.278 0.279 0.000 13 4 no 0.054 0 0
1 34 ARG QB 31 no 100.0 100.0 1.609 1.609 0.000 8 0 no 0.023 0 0
1 34 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QG 36 no 100.0 99.0 1.783 1.801 0.018 7 0 no 0.188 0 0
1 35 CYS QB 26 no 22.2 60.9 0.004 0.007 0.003 9 0 no 0.072 0 0
1 36 ARG QD 43 no 88.9 100.0 0.713 0.713 0.000 5 0 no 0.046 0 0
1 36 ARG QG 23 no 100.0 99.8 3.610 3.619 0.009 10 0 no 0.151 0 0
1 38 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 PHE QB 15 no 94.4 99.9 1.045 1.045 0.001 13 0 no 0.053 0 0
1 40 ARG QB 13 no 100.0 99.9 1.203 1.204 0.001 14 3 no 0.078 0 0
1 41 CYS QB 12 no 100.0 98.9 1.869 1.890 0.021 14 3 no 0.132 0 0
1 43 CYS QB 18 no 100.0 100.0 3.582 3.582 0.000 12 3 no 0.009 0 0
1 45 ARG QG 19 no 100.0 100.0 0.363 0.363 0.000 12 4 no 0.020 0 0
1 46 ASN QB 25 no 100.0 97.8 1.584 1.620 0.035 10 3 no 0.225 0 0
1 46 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.043 0 0
1 47 CYS QB 29 no 88.9 100.0 1.630 1.631 0.000 9 2 no 0.059 0 0
stop_
save_
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