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 |
|
|
370329 |
1bqx   |
4229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bqx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 1
_Stereo_assign_list.Total_e_low_states 0.321
_Stereo_assign_list.Total_e_high_states 73.664
_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 TYR QE 59 no 100.0 100.0 16.240 16.240 0.000 3 2 no 0.000 0 0
1 6 GLU QB 10 no 100.0 100.0 0.059 0.059 0.000 15 2 no 0.000 0 0
1 6 GLU QG 33 no 100.0 0.0 0.000 0.026 0.026 8 2 no 0.116 0 0
1 8 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 32 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.035 0 0
1 10 GLY QA 58 no 100.0 100.0 0.468 0.468 0.000 3 0 no 0.000 0 0
1 13 CYS QB 57 no 100.0 98.9 0.487 0.493 0.006 3 0 no 0.075 0 0
1 15 SER QB 67 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 CYS QB 25 no 100.0 100.0 1.824 1.824 0.000 9 1 no 0.000 0 0
1 18 GLU QB 43 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 18 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 54 no 100.0 100.0 1.303 1.303 0.000 4 0 no 0.000 0 0
1 21 PRO QB 71 no 100.0 100.0 0.462 0.462 0.000 1 1 no 0.000 0 0
1 24 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 26 HIS QB 9 no 100.0 99.6 4.109 4.127 0.018 15 2 no 0.106 0 0
1 27 GLU QB 31 no 100.0 100.0 1.464 1.464 0.000 8 2 no 0.010 0 0
1 27 GLU QG 14 no 100.0 99.8 3.876 3.883 0.006 13 2 no 0.079 0 0
1 28 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 34 no 100.0 99.5 0.248 0.249 0.001 8 3 no 0.035 0 0
1 31 GLN QE 44 no 100.0 99.6 2.219 2.228 0.009 6 3 no 0.083 0 0
1 31 GLN QG 30 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.083 0 0
1 32 TYR QB 56 no 100.0 100.0 0.319 0.319 0.000 3 0 no 0.000 0 0
1 33 TYR QB 13 no 100.0 98.3 0.656 0.667 0.011 13 2 no 0.106 0 0
1 35 ASP QB 2 no 100.0 99.7 3.072 3.080 0.008 21 2 no 0.070 0 0
1 36 PRO QB 51 no 100.0 100.0 0.511 0.511 0.000 4 0 no 0.013 0 0
1 36 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 38 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 39 CYS QB 40 no 100.0 100.0 0.940 0.940 0.000 6 0 no 0.000 0 0
1 41 ASP QB 64 no 100.0 100.0 0.199 0.199 0.000 2 0 no 0.000 0 0
1 42 CYS QB 48 no 100.0 100.0 3.554 3.554 0.000 5 1 no 0.000 0 0
1 45 CYS QB 24 no 100.0 99.9 1.819 1.820 0.001 9 1 no 0.032 0 0
1 46 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 CYS QB 18 no 100.0 99.8 2.509 2.513 0.004 10 2 no 0.062 0 0
1 51 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 TYR QB 17 no 100.0 98.8 1.543 1.561 0.018 10 1 no 0.093 0 0
1 56 HIS QB 4 no 100.0 99.8 2.550 2.554 0.005 17 3 no 0.061 0 0
1 57 GLU QB 20 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.099 0 0
1 57 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 59 PHE QB 11 no 100.0 98.4 1.035 1.052 0.017 14 4 no 0.129 0 0
1 61 PRO QB 26 no 100.0 100.0 2.762 2.762 0.000 9 2 no 0.000 0 0
1 61 PRO QD 16 no 100.0 100.0 3.672 3.672 0.000 11 2 no 0.012 0 0
1 62 GLU QB 38 no 100.0 69.3 0.139 0.201 0.062 6 0 no 0.248 0 0
1 62 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 28 no 100.0 99.9 1.565 1.566 0.002 8 0 no 0.039 0 0
1 64 TRP QB 1 no 100.0 99.9 0.751 0.751 0.000 25 4 no 0.018 0 0
1 65 LYS QB 23 no 100.0 97.1 1.526 1.572 0.046 9 0 no 0.201 0 0
1 66 SER QB 61 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.090 0 0
1 67 TYR QB 12 no 100.0 99.6 3.861 3.878 0.017 13 0 no 0.128 0 0
1 68 ILE QG 3 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.027 0 0
1 69 GLN QB 36 no 100.0 100.0 0.714 0.714 0.000 7 2 no 0.000 0 0
1 69 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 LYS QB 5 no 100.0 99.3 0.658 0.663 0.005 16 2 no 0.040 0 0
1 70 LYS QG 8 no 100.0 99.6 0.521 0.523 0.002 15 2 no 0.035 0 0
1 71 ASN QB 15 no 100.0 99.5 1.579 1.586 0.007 11 0 no 0.081 0 0
1 72 ARG QB 6 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.045 0 0
1 72 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 22 no 100.0 99.2 1.571 1.584 0.013 9 0 no 0.083 0 0
1 74 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 75 PHE QB 47 no 100.0 99.5 0.805 0.809 0.004 5 0 no 0.064 0 0
1 76 LYS QB 21 no 100.0 100.0 0.931 0.931 0.000 9 0 no 0.009 0 0
1 76 LYS QG 37 no 100.0 99.9 0.822 0.823 0.001 6 0 no 0.035 0 0
1 77 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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