NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380746 |
1imq   |
4115 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1imq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.753
_Stereo_assign_list.Total_e_high_states 21.486
_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 LEU QB 29 no 100.0 98.0 0.005 0.006 0.000 10 2 no 0.054 0 0
1 3 LEU QD 18 yes 100.0 91.9 0.302 0.329 0.027 13 7 no 0.138 0 0
1 4 LYS QB 2 no 100.0 99.4 0.313 0.315 0.002 21 9 no 0.033 0 0
1 4 LYS QD 6 no 100.0 99.9 1.047 1.048 0.001 16 9 no 0.032 0 0
1 4 LYS QG 5 no 100.0 92.6 0.084 0.091 0.007 16 8 no 0.073 0 0
1 5 HIS QB 43 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.026 0 0
1 6 SER QB 42 no 100.0 76.9 0.076 0.099 0.023 8 0 no 0.120 0 0
1 8 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASP QB 3 no 100.0 74.4 0.035 0.047 0.012 20 12 no 0.093 0 0
1 12 GLU QG 49 no 100.0 97.3 0.433 0.445 0.012 7 0 no 0.110 0 0
1 14 GLU QB 13 no 100.0 83.0 0.055 0.066 0.011 13 1 no 0.106 0 0
1 14 GLU QG 36 no 100.0 98.5 0.081 0.082 0.001 9 1 no 0.026 0 0
1 15 PHE QB 34 no 100.0 69.9 0.001 0.001 0.000 9 0 no 0.016 0 0
1 16 LEU QB 27 no 100.0 91.5 0.032 0.035 0.003 10 1 no 0.050 0 0
1 16 LEU QD 64 no 100.0 100.0 0.104 0.104 0.000 5 0 no 0.000 0 0
1 18 LEU QB 31 no 100.0 99.6 0.020 0.020 0.000 10 3 no 0.008 0 0
1 18 LEU QD 11 no 100.0 99.3 2.665 2.685 0.020 14 6 no 0.141 0 0
1 19 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 CYS QB 48 no 100.0 100.0 0.155 0.155 0.000 7 0 no 0.003 0 0
1 24 ASN QB 21 no 100.0 100.0 0.007 0.007 0.000 12 4 no 0.000 0 0
1 24 ASN QD 51 no 100.0 100.0 0.151 0.151 0.000 7 2 no 0.000 0 0
1 26 ASP QB 15 no 100.0 99.6 1.803 1.810 0.007 13 2 no 0.066 0 0
1 29 SER QB 38 no 100.0 100.0 0.105 0.105 0.000 9 2 no 0.000 0 0
1 31 GLU QB 44 no 100.0 100.0 1.747 1.747 0.000 8 2 no 0.000 0 0
1 33 LEU QB 65 no 100.0 97.7 0.048 0.049 0.001 5 1 no 0.033 0 0
1 33 LEU QD 12 no 100.0 0.0 0.000 0.339 0.339 13 1 yes 0.582 0 1
1 34 VAL QG 60 no 100.0 0.0 0.000 0.050 0.050 6 0 no 0.225 0 0
1 35 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 19 no 100.0 0.2 0.000 0.103 0.102 12 0 no 0.318 0 0
1 36 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 VAL QG 4 no 100.0 12.6 0.093 0.741 0.648 16 1 yes 0.777 0 1
1 39 HIS QB 17 no 100.0 99.7 0.010 0.010 0.000 13 4 no 0.138 0 0
1 40 PHE QB 30 no 100.0 100.0 0.090 0.090 0.000 10 3 no 0.000 0 0
1 41 GLU QB 59 no 100.0 99.5 0.038 0.038 0.000 6 0 no 0.195 0 0
1 41 GLU QG 25 no 100.0 77.4 0.018 0.023 0.005 11 2 no 0.051 0 0
1 42 GLU QB 47 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.009 0 0
1 43 MET QB 23 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 43 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 HIS QB 37 no 100.0 99.7 0.011 0.011 0.000 9 2 no 0.006 0 0
1 47 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 PRO QD 33 no 100.0 100.0 0.371 0.371 0.000 9 0 no 0.009 0 0
1 47 PRO QG 32 no 100.0 100.0 0.535 0.535 0.000 9 0 no 0.000 0 0
1 48 SER QB 9 no 100.0 87.6 0.003 0.003 0.000 15 8 no 0.054 0 0
1 49 GLY QA 61 no 100.0 100.0 0.239 0.239 0.000 6 2 no 0.000 0 0
1 50 SER QB 22 no 100.0 9.8 0.014 0.144 0.130 11 0 no 0.360 0 0
1 51 ASP QB 8 no 100.0 79.2 0.053 0.067 0.014 15 6 no 0.088 0 0
1 52 LEU QB 20 no 100.0 70.8 0.024 0.035 0.010 12 4 no 0.084 0 0
1 52 LEU QD 1 no 100.0 84.0 0.609 0.725 0.116 22 10 no 0.340 0 0
1 53 ILE QG 46 no 100.0 100.0 0.162 0.162 0.000 7 0 no 0.003 0 0
1 54 TYR QB 70 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 55 TYR QB 50 no 100.0 99.9 0.919 0.920 0.001 7 2 no 0.025 0 0
1 56 PRO QD 69 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.041 0 0
1 58 GLU QB 58 no 100.0 100.0 0.056 0.056 0.000 6 0 no 0.000 0 0
1 59 GLY QA 57 no 100.0 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0
1 60 ASP QB 45 no 100.0 95.8 0.001 0.001 0.000 7 0 no 0.024 0 0
1 61 ASP QB 78 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.002 0 0
1 62 ASP QB 41 no 100.0 40.9 0.001 0.001 0.001 8 0 no 0.029 0 0
1 63 SER QB 62 no 100.0 100.0 0.011 0.011 0.000 5 0 no 0.001 0 0
1 64 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 55 no 100.0 100.0 0.027 0.027 0.000 6 0 no 0.136 0 0
1 68 VAL QG 35 no 100.0 100.0 0.335 0.335 0.000 9 1 no 0.000 0 0
1 71 VAL QG 14 no 100.0 34.5 0.069 0.200 0.131 13 2 no 0.362 0 0
1 72 LYS QG 75 no 100.0 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0
1 73 GLN QG 67 no 100.0 100.0 0.098 0.098 0.000 4 0 no 0.000 0 0
1 74 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 ARG QB 54 no 100.0 90.1 0.018 0.020 0.002 6 0 no 0.040 0 0
1 75 ARG QD 39 no 100.0 100.0 0.000 0.000 0.000 9 5 no 0.008 0 0
1 75 ARG QG 77 no 100.0 100.0 0.132 0.132 0.000 1 0 no 0.000 0 0
1 78 ASN QB 16 no 100.0 97.0 1.056 1.089 0.033 13 4 no 0.175 0 0
1 78 ASN QD 10 no 100.0 99.9 2.268 2.270 0.002 14 2 no 0.049 0 0
1 80 LYS QB 24 no 100.0 100.0 0.244 0.244 0.000 11 2 no 0.008 0 0
1 80 LYS QD 76 no 100.0 100.0 0.931 0.931 0.000 2 1 no 0.003 0 0
1 80 LYS QE 53 no 100.0 100.0 0.152 0.152 0.000 7 5 no 0.006 0 0
1 80 LYS QG 52 no 100.0 98.5 0.001 0.001 0.000 7 3 no 0.004 0 0
1 82 GLY QA 28 no 100.0 99.1 0.014 0.014 0.000 10 2 no 0.010 0 0
1 83 PHE QB 7 no 100.0 97.7 1.705 1.746 0.041 15 2 no 0.201 0 0
1 84 LYS QB 26 no 100.0 100.0 0.007 0.007 0.000 10 0 no 0.001 0 0
1 85 GLN QB 66 no 100.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0
stop_
save_
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