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 |
|
|
419639 |
2ed8   |
11103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ed8
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 20
_Stereo_assign_list.Total_e_low_states 0.050
_Stereo_assign_list.Total_e_high_states 420.014
_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 5 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 7 GLY QA 69 no 100.0 100.0 4.742 4.742 0.000 11 7 no 0.011 0 0
1 8 PRO QB 52 no 100.0 100.0 0.865 0.865 0.000 14 6 no 0.019 0 0
1 8 PRO QD 22 no 100.0 100.0 2.215 2.215 0.000 20 6 no 0.000 0 0
1 8 PRO QG 9 no 100.0 100.0 6.900 6.900 0.000 30 13 no 0.038 0 0
1 9 GLY QA 51 no 100.0 100.0 2.937 2.937 0.000 14 5 no 0.055 0 0
1 10 PRO QD 29 no 100.0 100.0 2.749 2.750 0.001 17 7 no 0.085 0 0
1 11 VAL QG 4 no 100.0 100.0 34.484 34.484 0.000 45 17 no 0.045 0 0
1 12 GLU QB 61 no 100.0 100.0 1.096 1.097 0.000 12 3 no 0.050 0 0
1 12 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.058 0 0
1 13 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 13 ASN QD 68 no 100.0 100.0 0.331 0.331 0.000 11 7 no 0.005 0 0
1 14 LEU QB 34 no 100.0 100.0 1.395 1.395 0.000 16 8 no 0.000 0 0
1 14 LEU QD 1 no 100.0 100.0 25.868 25.869 0.000 46 16 no 0.039 0 0
1 15 GLN QB 84 no 100.0 100.0 1.100 1.100 0.000 7 0 no 0.017 0 0
1 15 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 18 SER QB 10 no 100.0 100.0 6.627 6.628 0.001 29 7 no 0.064 0 0
1 20 SER QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 21 PRO QB 26 no 100.0 99.9 2.940 2.944 0.004 17 3 no 0.126 0 0
1 21 PRO QD 67 no 100.0 100.0 1.856 1.856 0.000 11 5 no 0.009 0 0
1 21 PRO QG 62 no 100.0 99.7 2.358 2.365 0.007 12 4 no 0.098 0 0
1 23 SER QB 32 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.092 0 0
1 24 ILE QG 17 no 100.0 100.0 2.292 2.292 0.000 23 8 no 0.013 0 0
1 25 LEU QB 28 no 100.0 100.0 0.917 0.917 0.000 17 4 no 0.039 0 0
1 25 LEU QD 11 no 100.0 100.0 32.043 32.044 0.001 26 4 no 0.061 0 0
1 26 ILE QG 38 no 100.0 100.0 1.061 1.061 0.000 15 0 no 0.004 0 0
1 28 TRP QB 24 no 100.0 100.0 2.234 2.234 0.000 18 9 no 0.012 0 0
1 29 GLU QB 36 no 100.0 100.0 1.770 1.770 0.000 16 11 no 0.000 0 0
1 29 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0
1 30 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 PRO QD 35 no 100.0 99.9 1.334 1.335 0.001 16 10 no 0.090 0 0
1 31 PRO QB 44 no 100.0 100.0 1.606 1.606 0.000 15 4 no 0.067 0 0
1 31 PRO QD 33 no 100.0 100.0 1.975 1.975 0.000 16 7 no 0.014 0 0
1 31 PRO QG 21 no 100.0 100.0 3.459 3.460 0.000 20 6 no 0.050 0 0
1 33 TYR QB 73 no 100.0 100.0 1.491 1.491 0.000 9 0 no 0.014 0 0
1 35 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 35 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 37 PRO QB 105 no 100.0 100.0 0.541 0.541 0.000 3 0 no 0.000 0 0
1 37 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 6 no 100.0 100.0 18.492 18.492 0.000 41 15 no 0.031 0 0
1 39 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 39 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 40 GLY QA 42 no 100.0 100.0 0.867 0.867 0.000 15 2 no 0.015 0 0
1 41 TYR QB 55 no 100.0 100.0 1.581 1.581 0.000 13 4 no 0.010 0 0
1 42 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 42 ARG QG 54 no 100.0 100.0 0.524 0.524 0.000 13 4 no 0.016 0 0
1 43 LEU QB 20 no 100.0 100.0 2.918 2.918 0.000 20 6 no 0.005 0 0
1 43 LEU QD 7 no 100.0 100.0 32.070 32.070 0.000 35 13 no 0.019 0 0
1 44 PHE QB 56 no 100.0 100.0 7.298 7.298 0.000 13 5 no 0.045 0 0
1 45 CYS QB 19 no 100.0 100.0 6.929 6.929 0.000 21 12 no 0.031 0 0
1 47 GLU QB 16 no 100.0 100.0 2.579 2.579 0.001 23 0 no 0.120 0 0
1 47 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 48 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLY QA 83 no 100.0 100.0 2.219 2.219 0.000 7 0 no 0.016 0 0
1 52 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 52 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 53 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.029 0 0
1 54 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.031 0 0
1 54 GLN QE 25 no 100.0 100.0 0.426 0.426 0.000 18 10 no 0.000 0 0
1 55 ASN QB 47 no 100.0 100.0 1.905 1.905 0.000 14 3 no 0.018 0 0
1 55 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 ILE QG 39 no 100.0 100.0 2.304 2.304 0.000 15 1 no 0.004 0 0
1 57 GLU QB 75 no 100.0 99.7 1.961 1.966 0.006 8 0 no 0.089 0 0
1 57 GLU QG 43 no 100.0 100.0 0.681 0.681 0.000 15 4 no 0.006 0 0
1 58 VAL QG 3 no 100.0 100.0 31.969 31.970 0.000 45 16 no 0.019 0 0
1 59 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 60 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 61 LEU QD 50 no 100.0 100.0 1.722 1.723 0.000 14 5 no 0.077 0 0
1 63 TYR QB 18 no 100.0 100.0 2.207 2.207 0.000 21 4 no 0.041 0 0
1 64 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 65 LEU QB 15 no 100.0 99.9 4.819 4.821 0.002 25 8 no 0.073 0 0
1 65 LEU QD 8 no 100.0 100.0 8.854 8.854 0.000 33 18 no 0.028 0 0
1 66 GLU QB 72 no 100.0 99.8 1.514 1.517 0.003 10 3 no 0.091 0 0
1 66 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.069 0 0
1 67 GLY QA 74 no 100.0 99.8 0.936 0.938 0.002 9 4 no 0.061 0 0
1 68 LEU QB 27 no 100.0 100.0 3.399 3.400 0.001 17 4 no 0.059 0 0
1 68 LEU QD 2 no 100.0 100.0 31.154 31.156 0.002 46 17 no 0.061 0 0
1 69 LYS QB 46 no 100.0 100.0 1.430 1.430 0.000 14 0 no 0.054 0 0
1 69 LYS QG 65 no 100.0 100.0 0.610 0.610 0.000 11 0 no 0.000 0 0
1 70 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 71 PHE QB 41 no 100.0 100.0 5.182 5.182 0.000 15 2 no 0.032 0 0
1 73 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 58 no 100.0 100.0 1.137 1.137 0.000 12 0 no 0.009 0 0
1 74 TYR QB 14 no 100.0 100.0 3.894 3.895 0.001 25 6 no 0.059 0 0
1 76 LEU QB 31 no 100.0 100.0 4.580 4.580 0.000 16 6 no 0.027 0 0
1 76 LEU QD 12 no 100.0 100.0 11.783 11.783 0.000 26 10 no 0.035 0 0
1 77 ARG QB 23 no 100.0 100.0 2.221 2.221 0.000 19 2 no 0.008 0 0
1 77 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 78 PHE QB 45 no 100.0 100.0 2.120 2.121 0.000 15 6 no 0.013 0 0
1 79 LEU QB 66 no 100.0 100.0 1.915 1.915 0.000 11 2 no 0.009 0 0
1 79 LEU QD 5 no 100.0 100.0 29.173 29.173 0.000 41 12 no 0.028 0 0
1 81 TYR QB 53 no 100.0 100.0 1.409 1.409 0.000 13 3 no 0.000 0 0
1 82 ASN QB 48 no 100.0 100.0 1.194 1.194 0.000 14 4 no 0.038 0 0
1 82 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 83 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 83 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 84 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 85 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 86 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 86 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 87 GLY QA 63 no 100.0 100.0 1.923 1.923 0.000 12 5 no 0.020 0 0
1 88 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 91 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 93 ILE QG 40 no 100.0 100.0 2.154 2.154 0.000 15 2 no 0.000 0 0
1 96 VAL QG 57 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.060 0 0
1 98 LEU QB 37 no 100.0 99.9 5.140 5.146 0.007 16 12 no 0.098 0 0
1 98 LEU QD 13 no 100.0 100.0 22.591 22.592 0.000 26 11 no 0.045 0 0
1 99 SER QB 30 no 100.0 100.0 2.995 2.996 0.001 16 4 no 0.117 0 0
stop_
save_
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