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 |
|
|
447536 |
2kq1   |
16576 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kq1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_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 0.871
_Stereo_assign_list.Total_e_high_states 31.722
_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 4 PHE QB 40 no 100.0 0.0 0.000 0.051 0.051 6 0 no 0.247 0 0
1 5 ASP QB 47 no 90.0 68.8 0.015 0.022 0.007 5 0 no 0.212 0 0
1 7 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 ASN QB 69 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.198 0 0
1 8 ASN QD 44 no 100.0 0.0 0.000 0.002 0.002 6 6 no 0.132 0 0
1 9 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 LEU QD 19 no 90.0 99.9 0.909 0.910 0.001 11 2 no 0.110 0 0
1 10 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 5 no 100.0 99.8 1.976 1.980 0.004 25 7 no 0.117 0 0
1 12 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 13 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 13 GLU QG 94 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.153 0 0
1 14 LEU QB 30 no 95.0 100.0 0.066 0.066 0.000 8 3 no 0.000 0 0
1 14 LEU QD 7 no 100.0 100.0 6.177 6.178 0.000 22 5 no 0.051 0 0
1 15 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 16 LEU QD 11 no 85.0 99.8 1.713 1.717 0.004 15 0 no 0.160 0 0
1 18 VAL QG 12 no 100.0 100.0 0.205 0.205 0.000 15 2 no 0.016 0 0
1 19 LEU QD 32 no 95.0 100.0 1.365 1.365 0.000 7 0 no 0.000 0 0
1 21 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 22 GLU QG 27 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.676 0 1
1 23 GLU QB 64 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.121 0 0
1 23 GLU QG 63 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0
1 24 ARG QB 62 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.180 0 0
1 24 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TYR QB 71 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.103 0 0
1 26 ASP QB 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.140 0 0
1 27 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 9 no 90.0 100.0 0.291 0.291 0.000 21 6 no 0.029 0 0
1 30 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 34 VAL QG 10 no 100.0 98.9 1.235 1.248 0.013 18 1 no 0.218 0 0
1 35 GLN QG 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 36 VAL QG 8 no 70.0 100.0 0.147 0.147 0.000 22 12 no 0.000 0 0
1 37 ASP QB 46 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.021 0 0
1 38 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 LEU QD 1 no 65.0 99.5 0.056 0.056 0.000 30 15 no 0.077 0 0
1 39 GLU QB 20 no 80.0 99.5 0.442 0.444 0.002 10 2 no 0.132 0 0
1 39 GLU QG 22 no 100.0 0.0 0.000 0.028 0.028 10 4 no 0.337 0 0
1 40 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 VAL QG 14 no 95.0 98.9 0.002 0.002 0.000 14 6 no 0.100 0 0
1 45 LEU QB 33 no 100.0 100.0 0.164 0.164 0.000 7 1 no 0.000 0 0
1 45 LEU QD 2 no 100.0 100.0 1.778 1.778 0.000 27 6 no 0.000 0 0
1 47 VAL QG 31 no 100.0 100.0 0.128 0.128 0.000 7 0 no 0.000 0 0
1 49 ARG QB 28 no 80.0 86.2 0.136 0.158 0.022 8 2 no 0.268 0 0
1 49 ARG QG 37 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.280 0 0
1 50 PHE QB 45 no 100.0 93.9 0.319 0.340 0.021 5 0 no 0.158 0 0
1 52 ARG QB 74 no 100.0 86.5 0.313 0.362 0.049 3 0 no 0.274 0 0
1 52 ARG QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.172 0 0
1 53 PRO QB 89 no 0.0 0.0 0.000 0.016 0.016 2 0 no 0.194 0 0
1 53 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 SER QB 36 no 95.0 0.0 0.000 0.136 0.136 6 0 no 0.446 0 0
1 56 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 57 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 VAL QG 18 no 100.0 100.0 1.000 1.000 0.000 11 0 no 0.016 0 0
1 60 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 16 no 100.0 99.9 2.606 2.609 0.004 13 3 no 0.102 0 0
1 63 GLU QB 43 no 100.0 81.6 0.205 0.251 0.046 6 3 no 0.214 0 0
1 63 GLU QG 29 no 100.0 87.2 0.366 0.419 0.054 8 3 no 0.214 0 0
1 65 GLY QA 87 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.160 0 0
1 66 GLU QB 55 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.170 0 0
1 67 GLY QA 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 68 SER QB 54 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.238 0 0
1 71 VAL QG 15 no 100.0 100.0 3.080 3.080 0.000 13 3 no 0.039 0 0
1 72 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 73 VAL QG 17 no 100.0 100.0 1.806 1.807 0.001 11 0 no 0.050 0 0
1 81 ASP QB 21 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.159 0 0
1 82 LEU QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 82 LEU QD 6 no 15.0 100.0 0.059 0.059 0.000 23 8 no 0.000 0 0
1 84 VAL QG 3 no 100.0 100.0 0.118 0.118 0.000 26 12 no 0.000 0 0
1 86 VAL QG 13 no 100.0 99.6 3.567 3.581 0.014 14 2 no 0.196 0 0
1 88 PRO QB 84 no 100.0 0.0 0.000 0.075 0.075 2 0 no 0.390 0 0
1 89 ARG QD 52 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.325 0 0
1 89 ARG QG 35 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.268 0 0
1 92 ARG QB 51 no 90.0 99.0 0.109 0.110 0.001 4 0 no 0.083 0 0
1 93 VAL QG 41 no 65.0 100.0 0.150 0.150 0.000 6 2 no 0.000 0 0
1 94 GLN QE 24 no 100.0 0.0 0.000 0.015 0.015 10 8 no 0.139 0 0
1 94 GLN QG 23 no 0.0 0.0 0.000 0.015 0.015 10 6 no 0.139 0 0
1 95 LEU QD 4 no 100.0 100.0 0.348 0.348 0.000 25 6 no 0.000 0 0
1 96 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 97 GLU QB 50 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.117 0 0
1 98 ARG QB 26 no 45.0 3.5 0.002 0.059 0.057 8 0 no 0.314 0 0
1 98 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.081 0 0
1 99 GLN QB 34 no 100.0 0.0 0.000 0.042 0.042 6 0 no 0.408 0 0
1 101 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 104 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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