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 |
|
|
390767 |
1oqa   |
6114 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1oqa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 15
_Stereo_assign_list.Total_e_low_states 0.028
_Stereo_assign_list.Total_e_high_states 81.391
_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 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 5 ARG QB 112 no 93.3 100.0 0.785 0.785 0.000 1 0 no 0.008 0 0
1 5 ARG QG 111 no 53.3 100.0 0.121 0.121 0.000 1 0 no 0.000 0 0
1 6 LYS QB 43 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.032 0 0
1 6 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 6 LYS QG 73 no 73.3 100.0 0.397 0.397 0.000 4 2 no 0.025 0 0
1 7 ILE QG 18 no 100.0 99.9 3.046 3.048 0.002 15 6 no 0.069 0 0
1 8 PHE QB 24 no 100.0 100.0 0.001 0.001 0.000 13 5 no 0.052 0 0
1 9 ARG QB 49 no 20.0 100.0 0.331 0.331 0.000 7 1 no 0.012 0 0
1 10 GLY QA 51 no 40.0 93.3 0.016 0.017 0.001 7 2 no 0.039 0 0
1 11 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.035 0 0
1 11 LEU QD 5 no 100.0 99.7 0.334 0.335 0.001 32 7 no 0.065 0 0
1 12 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 13 ILE QG 27 no 100.0 100.0 2.789 2.790 0.000 12 1 no 0.022 0 0
1 14 CYS QB 11 no 100.0 99.9 0.962 0.963 0.001 21 10 no 0.041 0 0
1 15 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.011 0 0
1 16 TYR QB 44 no 26.7 100.0 0.013 0.013 0.000 8 4 no 0.000 0 0
1 17 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 18 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 PRO QD 57 no 33.3 99.8 0.091 0.091 0.000 6 3 no 0.040 0 0
1 18 PRO QG 80 no 33.3 100.0 0.369 0.369 0.000 3 0 no 0.012 0 0
1 19 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLN QB 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.056 0 0
1 26 GLN QG 109 no 100.0 99.8 0.378 0.379 0.001 1 0 no 0.038 0 0
1 27 LEU QB 55 no 80.0 100.0 0.047 0.047 0.000 6 0 no 0.000 0 0
1 27 LEU QD 8 no 93.3 100.0 1.110 1.110 0.000 28 12 no 0.014 0 0
1 28 GLU QB 74 no 100.0 98.3 0.135 0.137 0.002 4 3 no 0.074 0 0
1 28 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.049 0 0
1 30 MET QB 23 no 100.0 100.0 1.249 1.249 0.000 13 4 no 0.026 0 0
1 30 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 VAL QG 15 no 100.0 100.0 0.003 0.003 0.000 16 2 no 0.074 0 0
1 32 GLN QB 68 no 13.3 90.5 0.004 0.005 0.000 4 0 no 0.040 0 0
1 32 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 32 GLN QG 61 no 93.3 100.0 0.737 0.737 0.000 5 3 no 0.020 0 0
1 33 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 33 LEU QD 22 no 100.0 100.0 0.928 0.929 0.000 13 0 no 0.037 0 0
1 34 CYS QB 13 no 100.0 100.0 1.190 1.190 0.000 19 4 no 0.011 0 0
1 35 GLY QA 32 no 6.7 100.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 37 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 38 VAL QG 20 no 93.3 99.9 0.556 0.556 0.000 15 13 no 0.049 0 0
1 39 VAL QG 2 no 66.7 99.8 1.250 1.253 0.002 41 11 no 0.050 0 0
1 40 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QD 113 no 33.3 100.0 0.335 0.335 0.000 1 1 no 0.000 0 0
1 40 LYS QG 108 no 53.3 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 41 GLU QB 36 no 13.3 98.2 0.050 0.051 0.001 10 3 no 0.116 0 0
1 42 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 42 LEU QD 6 no 100.0 100.0 10.805 10.805 0.000 30 13 no 0.017 0 0
1 43 SER QB 79 no 66.7 100.0 0.158 0.158 0.000 3 0 no 0.000 0 0
1 44 SER QB 19 no 6.7 99.8 0.008 0.008 0.000 15 7 no 0.011 0 0
1 45 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 GLY QA 106 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 GLY QA 92 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 51 VAL QG 34 no 53.3 100.0 0.749 0.750 0.000 10 2 no 0.010 0 0
1 52 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.005 0 0
1 53 PRO QB 39 no 100.0 100.0 0.082 0.082 0.000 9 1 no 0.000 0 0
1 53 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 53 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 54 ILE QG 91 no 100.0 100.0 2.885 2.885 0.000 2 0 no 0.010 0 0
1 55 VAL QG 3 no 100.0 100.0 7.754 7.754 0.000 38 14 no 0.011 0 0
1 56 VAL QG 4 no 100.0 100.0 7.260 7.260 0.001 36 13 no 0.035 0 0
1 57 VAL QG 12 no 100.0 100.0 8.617 8.617 0.000 20 3 no 0.008 0 0
1 58 GLN QE 78 no 20.0 100.0 0.128 0.128 0.000 3 0 no 0.000 0 0
1 59 PRO QB 66 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 59 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 77 no 86.7 100.0 0.391 0.391 0.000 3 0 no 0.009 0 0
1 71 ILE QG 72 no 20.0 100.0 0.010 0.010 0.000 4 2 no 0.002 0 0
1 72 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 73 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 75 CYS QB 37 no 100.0 100.0 0.892 0.892 0.000 10 5 no 0.007 0 0
1 76 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.021 0 0
1 78 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 78 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.024 0 0
1 79 VAL QG 10 no 100.0 99.8 0.623 0.624 0.001 21 6 no 0.113 0 0
1 80 VAL QG 1 no 100.0 100.0 2.031 2.031 0.000 52 22 no 0.015 0 0
1 82 ARG QB 21 no 100.0 99.9 0.732 0.733 0.001 14 8 no 0.035 0 0
1 82 ARG QD 41 no 53.3 99.6 0.038 0.038 0.000 9 5 no 0.024 0 0
1 82 ARG QG 50 no 100.0 99.9 0.001 0.001 0.000 7 2 no 0.043 0 0
1 83 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 83 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 TRP QB 31 no 100.0 99.2 0.998 1.005 0.008 11 5 no 0.100 0 0
1 85 VAL QG 7 no 100.0 100.0 8.307 8.307 0.000 28 6 no 0.022 0 0
1 86 LEU QB 48 no 6.7 28.9 0.000 0.000 0.000 7 0 no 0.010 0 0
1 86 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 ASP QB 102 no 100.0 100.0 0.139 0.139 0.000 1 0 no 0.015 0 0
1 88 SER QB 17 no 100.0 100.0 3.328 3.328 0.000 15 1 no 0.024 0 0
1 89 VAL QG 30 no 100.0 100.0 2.140 2.140 0.000 12 4 no 0.000 0 0
1 91 LEU QB 87 no 100.0 100.0 0.664 0.664 0.000 2 0 no 0.022 0 0
1 91 LEU QD 71 no 93.3 100.0 1.516 1.516 0.000 4 2 no 0.000 0 0
1 92 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 CYS QB 64 no 13.3 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 95 GLN QB 42 no 100.0 100.0 0.130 0.130 0.000 8 0 no 0.000 0 0
1 95 GLN QE 70 no 100.0 100.0 0.978 0.978 0.000 4 2 no 0.001 0 0
1 95 GLN QG 52 no 66.7 100.0 0.058 0.058 0.000 6 0 no 0.008 0 0
1 96 GLU QB 63 no 80.0 100.0 1.147 1.147 0.000 4 0 no 0.010 0 0
1 97 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 97 LEU QD 9 no 66.7 99.9 0.049 0.049 0.000 22 7 no 0.019 0 0
1 100 TYR QB 14 no 93.3 99.9 0.157 0.157 0.000 17 4 no 0.029 0 0
1 101 LEU QB 47 no 100.0 86.7 0.001 0.001 0.000 7 0 no 0.052 0 0
1 101 LEU QD 16 no 100.0 100.0 1.228 1.228 0.000 16 8 no 0.015 0 0
1 103 PRO QB 100 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 103 PRO QD 85 no 93.3 89.8 0.000 0.000 0.000 2 0 no 0.020 0 0
1 103 PRO QG 84 no 80.0 100.0 0.120 0.120 0.000 2 0 no 0.022 0 0
1 106 PRO QD 60 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.006 0 0
stop_
save_
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