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 |
|
|
533135 |
2ken   |
16154 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ken
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.251
_Stereo_assign_list.Total_e_high_states 68.478
_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 PRO QG 98 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.096 0 0
1 5 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 LEU QD 12 no 100.0 99.7 1.718 1.723 0.005 16 5 no 0.155 0 0
1 7 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 13 no 100.0 100.0 5.051 5.051 0.000 14 0 no 0.000 0 0
1 10 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 21 no 90.0 92.1 0.026 0.028 0.002 10 0 no 0.149 0 0
1 12 VAL QG 28 no 100.0 98.9 1.133 1.146 0.012 8 0 no 0.339 0 0
1 13 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 72 no 75.0 93.5 0.048 0.051 0.003 3 0 no 0.189 0 0
1 14 ASN QD 62 no 15.0 66.9 0.009 0.014 0.004 4 0 no 0.198 0 0
1 15 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 16 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 17 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 19 ASN QD 102 no 30.0 100.0 0.090 0.090 0.000 1 0 no 0.000 0 0
1 20 LEU QB 33 no 80.0 29.7 0.004 0.013 0.009 8 2 no 0.355 0 0
1 21 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QE 101 no 30.0 95.9 0.049 0.051 0.002 1 0 no 0.205 0 0
1 23 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 4 no 100.0 100.0 6.548 6.548 0.000 27 9 no 0.000 0 0
1 25 ILE QG 35 no 30.0 87.2 0.100 0.115 0.015 7 0 no 0.483 0 0
1 26 GLN QG 89 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.176 0 0
1 27 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 27 LEU QD 9 no 100.0 99.2 2.298 2.316 0.018 19 7 no 0.379 0 0
1 28 TRP QB 61 no 95.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 30 ASN QD 24 no 90.0 99.5 0.573 0.576 0.003 9 0 no 0.134 0 0
1 34 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 60 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.227 0 0
1 37 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.064 0 0
1 39 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 LEU QD 66 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.139 0 0
1 41 LEU QB 43 no 90.0 100.0 0.012 0.012 0.000 6 3 no 0.000 0 0
1 41 LEU QD 5 no 100.0 100.0 6.653 6.655 0.002 27 12 no 0.197 0 0
1 42 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 43 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 44 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.090 0 0
1 48 ILE QG 49 no 15.0 52.2 0.000 0.001 0.000 5 0 no 0.093 0 0
1 49 LYS QD 57 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.383 0 0
1 49 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 52 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 LYS QD 47 no 5.0 75.2 0.004 0.006 0.001 5 0 no 0.168 0 0
1 54 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.076 0 0
1 55 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 100 no 15.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 58 LEU QD 11 no 80.0 89.4 0.443 0.496 0.053 17 0 no 0.473 0 0
1 59 PRO QD 99 no 50.0 100.0 0.128 0.128 0.000 1 0 no 0.000 0 0
1 60 LEU QB 27 no 100.0 100.0 1.516 1.516 0.000 9 6 no 0.064 0 0
1 60 LEU QD 14 no 100.0 100.0 1.905 1.905 0.000 14 6 no 0.024 0 0
1 61 LEU QB 26 no 70.0 100.0 0.006 0.006 0.000 9 5 no 0.000 0 0
1 61 LEU QD 3 no 100.0 100.0 0.658 0.658 0.000 29 12 no 0.000 0 0
1 62 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QE 56 no 90.0 99.5 0.102 0.102 0.001 4 0 no 0.101 0 0
1 63 GLN QG 22 no 100.0 95.0 0.753 0.793 0.040 10 3 no 0.488 0 0
1 65 GLU QB 46 no 100.0 100.0 0.099 0.099 0.000 5 0 no 0.009 0 0
1 66 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.111 0 0
1 67 TYR QB 17 no 100.0 100.0 0.124 0.124 0.000 13 4 no 0.024 0 0
1 68 LEU QB 16 no 100.0 100.0 0.007 0.007 0.000 13 4 no 0.172 0 0
1 68 LEU QD 1 no 100.0 99.7 3.106 3.115 0.009 32 15 no 0.118 0 0
1 69 LEU QB 20 no 95.0 100.0 0.409 0.409 0.000 11 9 no 0.000 0 0
1 69 LEU QD 2 no 100.0 99.8 4.009 4.016 0.007 32 22 no 0.355 0 0
1 70 ARG QD 32 no 55.0 45.3 0.004 0.008 0.005 8 2 no 0.118 0 0
1 70 ARG QG 25 no 30.0 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0
1 71 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 6 no 100.0 99.9 3.486 3.490 0.003 26 9 no 0.171 0 0
1 73 VAL QG 8 no 100.0 100.0 10.479 10.480 0.001 24 6 no 0.107 0 0
1 74 VAL QG 10 no 100.0 100.0 4.428 4.428 0.000 18 2 no 0.057 0 0
1 75 GLY QA 71 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.006 0 0
1 76 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 78 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 80 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PHE QB 31 no 100.0 20.5 0.000 0.000 0.000 8 2 no 0.057 0 0
1 82 GLN QE 55 no 45.0 99.3 0.116 0.117 0.001 4 0 no 0.090 0 0
1 83 VAL QG 18 no 100.0 99.1 0.942 0.951 0.009 12 2 no 0.267 0 0
1 84 GLN QB 23 no 100.0 100.0 0.286 0.286 0.000 10 5 no 0.042 0 0
1 84 GLN QE 68 no 80.0 99.4 0.211 0.212 0.001 4 3 no 0.153 0 0
1 84 GLN QG 54 no 15.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 85 VAL QG 7 no 100.0 100.0 7.129 7.129 0.000 26 10 no 0.035 0 0
1 86 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASN QD 36 no 50.0 100.0 0.658 0.658 0.000 7 2 no 0.033 0 0
1 88 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASN QD 52 no 90.0 99.3 0.221 0.222 0.001 4 0 no 0.105 0 0
1 89 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 ILE QG 29 no 100.0 100.0 0.060 0.060 0.000 8 1 no 0.000 0 0
1 92 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 LYS QG 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.110 0 0
1 94 LEU QB 30 no 100.0 100.0 0.248 0.248 0.000 8 2 no 0.000 0 0
1 94 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 75 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 98 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 15 no 95.0 99.8 2.342 2.348 0.006 13 2 no 0.330 0 0
1 102 LEU QD 39 no 15.0 67.3 0.011 0.016 0.005 6 0 no 0.283 0 0
1 103 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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