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 |
|
|
385267 |
1kwj   |
5279 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kwj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 14.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 13.877
_Stereo_assign_list.Total_e_high_states 62.270
_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 51 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 3 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0
1 4 VAL QG 1 yes 100.0 43.0 0.896 2.083 1.186 27 5 yes 1.057 1 1
1 6 TYR QB 4 no 100.0 44.9 1.717 3.827 2.110 21 6 yes 0.660 0 1
1 7 GLU QB 36 no 100.0 83.1 0.024 0.029 0.005 10 4 no 0.070 0 0
1 7 GLU QG 18 no 100.0 95.8 1.556 1.624 0.068 15 7 no 0.220 0 0
1 8 ASN QB 25 yes 100.0 50.4 0.121 0.239 0.119 13 4 no 0.339 0 0
1 8 ASN QD 3 no 100.0 100.0 0.292 0.292 0.000 23 10 no 0.339 0 0
1 11 GLY QA 29 no 100.0 28.0 0.201 0.719 0.518 12 2 yes 0.719 0 1
1 12 ASN QB 16 yes 100.0 79.4 1.681 2.116 0.435 15 5 no 0.000 0 0
1 12 ASN QD 17 no 100.0 91.4 0.643 0.704 0.061 15 7 no 0.220 0 0
1 13 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 15 PHE QB 8 no 100.0 67.9 1.006 1.482 0.476 18 2 yes 0.690 0 1
1 16 ASP QB 20 yes 100.0 100.0 0.125 0.125 0.000 14 1 no 0.000 0 0
1 17 HIS QB 24 no 100.0 98.3 0.046 0.047 0.001 13 2 no 0.028 0 0
1 18 LYS QB 9 no 100.0 99.8 0.854 0.855 0.002 18 5 no 0.042 0 0
1 18 LYS QG 15 no 100.0 100.0 0.066 0.066 0.000 15 4 no 0.000 0 0
1 20 HIS QB 30 no 100.0 100.0 0.752 0.752 0.000 11 1 no 0.000 0 0
1 22 GLU QB 22 no 100.0 100.0 3.402 3.402 0.000 14 3 no 0.006 0 0
1 22 GLU QG 21 yes 100.0 96.5 1.521 1.576 0.055 14 3 no 0.235 0 0
1 23 LYS QB 7 no 100.0 99.9 2.204 2.207 0.003 19 9 no 0.056 0 0
1 23 LYS QD 37 yes 100.0 100.0 0.148 0.148 0.000 10 6 no 0.000 0 0
1 23 LYS QG 23 no 100.0 100.0 1.070 1.070 0.000 14 8 no 0.000 0 0
1 24 LEU QB 10 no 100.0 100.0 0.429 0.429 0.000 17 4 no 0.000 0 0
1 24 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 25 GLY QA 33 no 100.0 57.8 0.010 0.017 0.007 10 0 no 0.080 0 0
1 26 CYS QB 44 no 100.0 91.4 2.323 2.541 0.218 8 1 no 0.462 0 0
1 29 CYS QB 50 no 100.0 94.7 3.851 4.065 0.214 7 1 no 0.462 0 0
1 31 GLU QB 57 no 100.0 93.5 0.195 0.209 0.014 6 0 no 0.101 0 0
1 32 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 PRO QD 54 no 100.0 100.0 0.011 0.011 0.000 7 4 no 0.104 0 0
1 34 PRO QG 53 no 100.0 100.0 0.011 0.011 0.000 7 4 no 0.104 0 0
1 36 LYS QB 14 no 100.0 90.3 2.705 2.997 0.292 16 7 no 0.398 0 0
1 36 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 36 LYS QE 61 no 100.0 59.9 0.303 0.506 0.203 6 6 no 0.398 0 0
1 36 LYS QG 19 yes 100.0 56.2 0.123 0.219 0.096 15 9 no 0.296 0 0
1 37 ILE QG 28 no 100.0 100.0 0.022 0.022 0.000 12 0 no 0.000 0 0
1 39 ILE QG 5 no 100.0 99.8 0.919 0.920 0.001 19 0 no 0.037 0 0
1 40 ASP QB 43 yes 100.0 75.0 0.120 0.160 0.040 8 0 no 0.200 0 0
1 42 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 SER QB 12 no 100.0 100.0 0.145 0.145 0.000 16 0 no 0.000 0 0
1 45 HIS QB 32 no 100.0 99.9 0.385 0.385 0.000 10 0 no 0.021 0 0
1 46 LYS QB 31 no 100.0 97.8 0.239 0.245 0.005 11 4 no 0.074 0 0
1 46 LYS QD 66 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.115 0 0
1 46 LYS QG 40 no 100.0 80.2 0.678 0.846 0.167 9 4 no 0.409 0 0
1 47 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 CYS QB 65 yes 100.0 82.7 1.666 2.014 0.348 1 0 yes 0.590 0 1
1 50 LYS QB 13 yes 100.0 27.7 0.353 1.273 0.920 16 5 yes 0.696 0 2
1 50 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 LYS QE 42 no 100.0 43.0 0.616 1.434 0.818 9 5 no 0.000 0 0
1 50 LYS QG 49 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.014 0 0
1 52 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 35 no 100.0 48.6 0.249 0.512 0.263 10 4 no 0.000 0 0
1 54 LYS QD 41 no 100.0 64.2 1.541 2.402 0.861 9 5 yes 0.928 0 1
1 54 LYS QG 26 no 100.0 38.6 0.165 0.428 0.263 13 7 yes 0.513 0 1
1 55 SER QB 48 no 100.0 72.5 0.140 0.192 0.053 7 1 no 0.230 0 0
1 56 ASN QD 45 no 100.0 73.3 3.765 5.138 1.373 8 2 yes 1.172 1 1
1 57 ASN QB 47 no 100.0 100.0 0.043 0.043 0.000 8 4 no 0.208 0 0
1 57 ASN QD 60 no 100.0 51.7 1.515 2.931 1.416 6 5 yes 0.874 0 1
1 59 PRO QB 46 no 100.0 95.7 5.065 5.291 0.226 8 3 no 0.475 0 0
1 61 LYS QB 27 yes 100.0 100.0 0.142 0.142 0.000 12 0 no 0.000 0 0
1 62 CYS QB 34 no 100.0 100.0 0.564 0.564 0.000 10 1 no 0.013 0 0
1 63 GLY QA 39 no 100.0 45.4 0.067 0.146 0.080 9 1 no 0.283 0 0
1 64 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 65 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 ILE QG 38 no 100.0 68.2 1.137 1.667 0.530 9 1 no 0.111 0 0
1 68 LYS QB 52 no 100.0 20.8 0.031 0.147 0.117 7 3 no 0.425 0 0
1 68 LYS QG 63 yes 100.0 62.9 0.527 0.838 0.311 4 2 no 0.425 0 0
stop_
save_
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