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 |
|
|
448339 |
2nsw   |
7327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nsw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.526
_Stereo_assign_list.Total_e_high_states 98.279
_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 ILE QG 38 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 3 GLU QB 18 no 65.0 60.3 0.709 1.177 0.467 9 2 yes 1.207 13 13
1 3 GLU QG 30 no 40.0 42.6 0.053 0.125 0.072 6 1 no 0.370 0 0
1 4 ASP QB 24 no 60.0 49.4 0.156 0.316 0.160 7 0 no 0.640 0 8
1 5 PHE QB 5 no 100.0 77.3 0.152 0.196 0.045 14 4 no 0.259 0 0
1 6 TYR QB 28 no 100.0 100.0 1.083 1.083 0.000 6 0 no 0.003 0 0
1 9 GLU QB 12 no 100.0 99.6 2.499 2.510 0.011 11 0 no 0.119 0 0
1 11 CYS QB 13 no 100.0 99.6 0.569 0.571 0.002 11 2 no 0.095 0 0
1 12 PRO QB 46 no 100.0 100.0 1.830 1.830 0.000 3 0 no 0.010 0 0
1 12 PRO QD 15 yes 100.0 97.9 0.933 0.953 0.020 10 1 no 0.182 0 0
1 12 PRO QG 45 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.262 0 0
1 13 TYR QB 10 no 100.0 32.6 0.676 2.075 1.399 12 2 no 0.111 0 0
1 14 LYS QD 36 no 50.0 15.7 0.213 1.351 1.138 5 0 yes 1.164 17 18
1 14 LYS QE 31 no 100.0 61.9 1.102 1.779 0.678 6 2 no 0.128 0 0
1 15 ASN QB 27 no 100.0 98.7 2.425 2.457 0.032 7 4 no 0.384 0 0
1 16 ASP QB 16 no 65.0 34.8 0.303 0.871 0.568 10 6 no 0.601 0 2
1 17 SER QB 3 yes 80.0 67.7 1.832 2.705 0.874 19 2 yes 1.515 6 16
1 18 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 4 no 100.0 93.7 1.564 1.671 0.106 17 11 no 0.601 0 2
1 19 LEU QD 2 no 70.0 67.7 5.034 7.437 2.403 21 10 yes 2.280 46 96
1 21 TRP QB 6 no 100.0 99.9 1.635 1.636 0.001 13 0 no 0.051 0 0
1 22 ASP QB 29 no 45.0 6.9 0.091 1.321 1.230 6 1 no 0.691 0 5
1 24 CYS QB 19 yes 100.0 99.9 1.756 1.757 0.001 9 3 no 0.132 0 0
1 25 SER QB 7 yes 100.0 97.7 1.038 1.062 0.024 13 1 no 0.660 0 1
1 26 GLY QA 44 no 60.0 99.6 0.185 0.186 0.001 3 0 no 0.067 0 0
1 27 GLY QA 35 no 100.0 100.0 1.685 1.685 0.000 5 0 no 0.000 0 0
1 30 ASN QB 22 no 85.0 82.7 0.038 0.046 0.008 8 0 no 0.255 0 0
1 31 CYS QB 17 no 100.0 100.0 0.623 0.623 0.000 9 0 no 0.014 0 0
1 32 GLY QA 41 no 100.0 99.6 1.144 1.149 0.005 4 0 no 0.136 0 0
1 34 VAL QG 11 no 100.0 100.0 5.433 5.433 0.000 11 0 no 0.000 0 0
1 35 CYS QB 32 no 100.0 97.5 0.492 0.505 0.012 6 3 no 0.138 0 0
1 36 CYS QB 9 no 60.0 42.7 0.364 0.854 0.490 12 0 yes 1.021 3 24
1 37 GLY QA 50 no 100.0 99.7 0.394 0.395 0.001 1 0 no 0.108 0 0
1 39 CYS QB 14 no 100.0 99.6 0.504 0.506 0.002 10 1 no 0.131 0 0
1 40 PHE QB 8 no 100.0 99.0 2.931 2.960 0.030 13 2 no 0.196 0 0
1 41 SER QB 21 no 50.0 36.6 0.281 0.767 0.486 8 0 yes 1.013 1 20
1 42 PHE QB 34 no 100.0 39.8 0.005 0.013 0.008 5 0 no 0.104 0 0
1 43 PRO QB 43 no 100.0 100.0 0.566 0.566 0.000 3 0 no 0.000 0 0
1 43 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 43 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 44 VAL QG 1 no 100.0 100.0 35.051 35.057 0.005 33 9 no 0.127 0 0
1 46 GLN QG 33 yes 100.0 99.9 0.260 0.260 0.000 5 0 no 0.049 0 0
1 50 GLY QA 40 no 100.0 99.8 3.011 3.018 0.007 4 0 no 0.160 0 0
1 51 MET QG 25 no 95.0 93.7 2.923 3.121 0.198 7 1 yes 1.587 1 3
1 54 SER QB 23 no 100.0 97.7 0.367 0.376 0.009 8 2 no 0.111 0 0
1 55 ASN QB 26 no 100.0 99.9 2.901 2.903 0.002 7 2 no 0.083 0 0
1 56 ASP QB 48 no 65.0 59.9 0.029 0.049 0.020 2 0 no 0.296 0 0
1 57 CYS QB 39 no 100.0 100.0 1.646 1.646 0.000 4 0 no 0.006 0 0
1 58 PRO QD 42 no 20.0 100.0 0.118 0.118 0.000 3 0 no 0.000 0 0
1 59 ASN QB 20 no 95.0 99.1 1.146 1.157 0.011 8 0 no 0.446 0 0
stop_
save_
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