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 |
|
|
581980 |
2mte   |
25158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mte
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.008
_Stereo_assign_list.Total_e_high_states 53.996
_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 LYS QE 69 no 45.0 87.3 0.007 0.008 0.001 10 8 no 0.049 0 0
1 3 LYS QG 59 no 85.0 100.0 0.571 0.571 0.000 16 9 no 0.001 0 0
1 4 LEU QB 43 no 65.0 100.0 0.407 0.407 0.000 22 15 no 0.003 0 0
1 4 LEU QD 36 no 95.0 100.0 2.131 2.131 0.000 26 21 no 0.005 0 0
1 6 GLY QA 26 no 100.0 100.0 1.085 1.085 0.000 31 17 no 0.004 0 0
1 7 ASP QB 19 no 100.0 100.0 0.437 0.437 0.000 36 24 no 0.006 0 0
1 8 VAL QG 1 no 100.0 100.0 3.684 3.684 0.000 96 55 no 0.007 0 0
1 9 ASN QB 13 no 95.0 100.0 0.158 0.158 0.000 38 30 no 0.000 0 0
1 9 ASN QD 17 no 100.0 100.0 0.173 0.173 0.000 36 21 no 0.002 0 0
1 10 ASP QB 51 no 100.0 25.8 0.000 0.000 0.000 20 15 no 0.004 0 0
1 11 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 15 11 no 0.000 0 0
1 12 GLY QA 55 no 100.0 100.0 0.066 0.066 0.000 16 4 no 0.005 0 0
1 13 LYS QG 68 no 20.0 100.0 0.108 0.108 0.000 10 7 no 0.015 0 0
1 14 VAL QG 2 no 100.0 100.0 9.620 9.620 0.000 65 33 no 0.004 0 0
1 15 ASN QB 30 no 100.0 100.0 1.194 1.194 0.000 28 20 no 0.016 0 0
1 15 ASN QD 57 no 100.0 100.0 0.000 0.000 0.000 16 7 no 0.016 0 0
1 18 ASP QB 5 no 100.0 100.0 0.814 0.814 0.000 52 34 no 0.002 0 0
1 20 VAL QG 16 no 100.0 100.0 2.655 2.655 0.000 36 21 no 0.004 0 0
1 22 LEU QB 52 no 100.0 100.0 0.907 0.907 0.000 20 17 no 0.006 0 0
1 22 LEU QD 50 no 70.0 100.0 0.004 0.004 0.000 20 14 no 0.004 0 0
1 23 LYS QB 14 no 70.0 100.0 0.040 0.040 0.000 37 20 no 0.000 0 0
1 23 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 9 9 no 0.000 0 0
1 23 LYS QG 46 no 45.0 100.0 0.155 0.155 0.000 21 15 no 0.000 0 0
1 24 ARG QB 34 no 65.0 100.0 0.011 0.011 0.000 27 18 no 0.006 0 0
1 24 ARG QG 22 no 75.0 100.0 0.019 0.019 0.000 35 23 no 0.006 0 0
1 25 TYR QB 4 no 100.0 100.0 1.458 1.458 0.000 52 24 no 0.003 0 0
1 26 VAL QG 65 no 100.0 100.0 2.379 2.379 0.000 12 5 no 0.017 0 0
1 27 LEU QB 58 no 5.0 91.9 0.002 0.002 0.000 16 9 no 0.028 0 0
1 27 LEU QD 76 no 10.0 46.6 0.000 0.000 0.000 7 3 no 0.028 0 0
1 28 ARG QB 54 no 25.0 99.9 0.009 0.009 0.000 18 9 no 0.016 0 0
1 30 GLY QA 66 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.034 0 0
1 31 ILE QG 48 no 95.0 100.0 0.286 0.286 0.000 20 2 no 0.000 0 0
1 32 SER QB 71 no 65.0 100.0 0.030 0.030 0.000 9 0 no 0.000 0 0
1 33 ILE QG 6 no 40.0 94.1 0.002 0.002 0.000 51 9 no 0.017 0 0
1 34 ASN QB 10 no 100.0 99.9 0.763 0.764 0.001 45 30 no 0.049 0 0
1 34 ASN QD 35 no 100.0 100.0 0.298 0.298 0.000 26 19 no 0.000 0 0
1 36 ASP QB 37 no 100.0 99.3 0.244 0.246 0.002 25 10 no 0.049 0 0
1 37 ASN QB 7 no 100.0 99.9 1.598 1.599 0.001 49 29 no 0.049 0 0
1 37 ASN QD 9 no 100.0 100.0 1.104 1.104 0.000 46 32 no 0.008 0 0
1 39 ASP QB 42 no 100.0 93.5 0.001 0.001 0.000 22 13 no 0.034 0 0
1 40 LEU QD 3 no 100.0 100.0 1.233 1.233 0.000 59 38 no 0.007 0 0
1 41 ASN QB 28 no 5.0 96.9 0.002 0.002 0.000 31 23 no 0.019 0 0
1 41 ASN QD 27 no 30.0 99.8 0.008 0.008 0.000 31 18 no 0.005 0 0
1 42 GLU QB 44 no 100.0 100.0 0.753 0.753 0.000 21 13 no 0.002 0 0
1 42 GLU QG 33 no 90.0 100.0 0.251 0.251 0.000 27 17 no 0.003 0 0
1 43 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 19 18 no 0.000 0 0
1 44 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 45 ARG QG 56 no 80.0 100.0 0.151 0.151 0.000 16 7 no 0.000 0 0
1 46 VAL QG 47 no 100.0 100.0 2.179 2.179 0.000 21 18 no 0.003 0 0
1 47 ASN QB 25 no 40.0 99.8 0.181 0.182 0.000 32 22 no 0.030 0 0
1 47 ASN QD 41 no 100.0 100.0 0.476 0.476 0.000 22 13 no 0.008 0 0
1 50 ASP QB 21 no 100.0 100.0 1.316 1.316 0.000 35 19 no 0.014 0 0
1 51 LEU QB 49 no 100.0 100.0 0.160 0.160 0.000 20 9 no 0.000 0 0
1 51 LEU QD 60 no 55.0 100.0 0.003 0.003 0.000 16 12 no 0.003 0 0
1 52 GLY QA 29 no 100.0 100.0 0.985 0.985 0.000 28 6 no 0.004 0 0
1 53 ILE QG 12 no 100.0 100.0 0.622 0.623 0.000 38 18 no 0.011 0 0
1 55 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 55 LYS QD 70 no 30.0 99.7 0.006 0.006 0.000 10 9 no 0.013 0 0
1 56 ARG QB 18 no 60.0 100.0 0.014 0.014 0.000 36 23 no 0.000 0 0
1 56 ARG QD 24 no 25.0 100.0 0.031 0.031 0.000 34 21 no 0.000 0 0
1 56 ARG QG 23 no 30.0 100.0 0.006 0.006 0.000 34 20 no 0.000 0 0
1 57 TYR QB 8 no 100.0 100.0 0.886 0.886 0.000 47 27 no 0.003 0 0
1 58 ILE QG 20 no 100.0 100.0 0.459 0.459 0.000 35 19 no 0.003 0 0
1 59 LEU QD 72 no 65.0 85.0 0.001 0.001 0.000 9 6 no 0.028 0 0
1 60 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 LYS QG 78 no 100.0 100.0 0.000 0.000 0.000 5 5 no 0.015 0 0
1 61 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 62 ILE QG 11 no 80.0 100.0 0.006 0.006 0.000 38 17 no 0.003 0 0
1 63 ASP QB 61 no 20.0 100.0 0.010 0.010 0.000 15 4 no 0.008 0 0
1 65 LEU QB 62 no 45.0 87.3 0.005 0.006 0.001 15 8 no 0.062 0 0
1 65 LEU QD 15 no 100.0 100.0 10.979 10.979 0.000 36 15 no 0.005 0 0
1 66 PRO QB 38 no 100.0 100.0 0.038 0.038 0.000 25 14 no 0.003 0 0
1 66 PRO QD 39 no 80.0 100.0 0.203 0.203 0.000 24 14 no 0.001 0 0
1 66 PRO QG 32 no 40.0 98.8 0.059 0.060 0.001 27 17 no 0.062 0 0
1 67 TYR QB 31 no 5.0 100.0 0.000 0.000 0.000 27 9 no 0.001 0 0
1 68 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 69 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 21 14 no 0.000 0 0
1 69 ASN QD 77 no 50.0 100.0 0.543 0.543 0.000 5 3 no 0.000 0 0
stop_
save_
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