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 |
|
|
414908 |
2d7m   |
10328 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d7m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.009
_Stereo_assign_list.Total_e_high_states 297.568
_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 9 HIS QB 48 no 100.0 100.0 0.290 0.290 0.000 11 1 no 0.003 0 0
1 10 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 12 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 13 LYS QB 11 no 100.0 100.0 0.854 0.854 0.000 24 6 no 0.009 0 0
1 13 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 VAL QG 4 no 100.0 100.0 29.447 29.447 0.000 32 3 no 0.019 0 0
1 15 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 15 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 15 ARG QG 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 18 GLY QA 46 no 100.0 100.0 0.904 0.904 0.000 12 7 no 0.009 0 0
1 19 PRO QB 90 no 100.0 100.0 1.888 1.888 0.000 6 3 no 0.000 0 0
1 19 PRO QD 52 no 100.0 100.0 4.256 4.256 0.000 11 6 no 0.013 0 0
1 19 PRO QG 65 no 100.0 100.0 2.901 2.901 0.000 10 6 no 0.009 0 0
1 20 GLY QA 16 no 100.0 100.0 1.233 1.233 0.000 20 8 no 0.008 0 0
1 21 LEU QB 38 no 100.0 100.0 1.751 1.751 0.000 14 4 no 0.006 0 0
1 21 LEU QD 3 no 100.0 100.0 19.822 19.822 0.000 33 9 no 0.000 0 0
1 22 ASN QD 19 no 100.0 100.0 0.895 0.895 0.000 19 6 no 0.023 0 0
1 24 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 25 GLY QA 40 no 100.0 100.0 0.852 0.852 0.000 14 6 no 0.023 0 0
1 26 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PRO QB 75 no 100.0 100.0 0.882 0.882 0.000 8 2 no 0.006 0 0
1 27 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 30 LEU QD 20 no 100.0 100.0 7.594 7.594 0.000 19 12 no 0.020 0 0
1 31 PRO QB 62 no 100.0 100.0 2.254 2.254 0.000 10 4 no 0.010 0 0
1 31 PRO QD 33 no 100.0 100.0 0.964 0.964 0.000 15 8 no 0.000 0 0
1 31 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 VAL QG 2 no 100.0 100.0 25.849 25.849 0.000 38 13 no 0.008 0 0
1 34 PHE QB 25 no 100.0 100.0 2.995 2.995 0.000 18 8 no 0.009 0 0
1 36 ILE QG 22 no 100.0 100.0 0.703 0.703 0.000 18 5 no 0.005 0 0
1 37 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 39 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 39 ARG QG 43 no 100.0 100.0 5.193 5.194 0.001 12 4 no 0.042 0 0
1 40 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 42 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 44 GLY QA 50 no 100.0 100.0 2.953 2.953 0.000 11 4 no 0.004 0 0
1 45 LEU QD 81 no 100.0 100.0 3.447 3.447 0.000 7 0 no 0.000 0 0
1 46 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 46 LEU QD 5 no 100.0 100.0 12.918 12.918 0.000 31 11 no 0.006 0 0
1 48 VAL QG 6 no 100.0 100.0 26.700 26.700 0.000 30 5 no 0.000 0 0
1 49 GLN QB 47 no 100.0 100.0 0.299 0.299 0.000 11 0 no 0.004 0 0
1 49 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 50 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.001 0 0
1 51 LEU QB 28 no 100.0 100.0 3.886 3.886 0.000 17 7 no 0.024 0 0
1 51 LEU QD 10 no 100.0 100.0 13.670 13.670 0.000 26 12 no 0.028 0 0
1 52 ASP QB 13 no 100.0 100.0 4.080 4.080 0.000 22 7 no 0.000 0 0
1 53 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 54 GLU QB 55 no 100.0 100.0 1.456 1.456 0.000 10 0 no 0.020 0 0
1 55 GLY QA 64 no 100.0 99.9 5.230 5.234 0.004 10 6 no 0.068 0 0
1 56 LYS QB 61 no 100.0 100.0 2.448 2.448 0.000 10 4 no 0.002 0 0
1 57 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 PRO QD 51 no 100.0 100.0 0.581 0.581 0.000 11 5 no 0.000 0 0
1 57 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.050 0 0
1 58 LYS QD 57 no 100.0 100.0 1.951 1.951 0.000 10 1 no 0.011 0 0
1 58 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.050 0 0
1 61 ASN QB 72 no 100.0 100.0 0.703 0.703 0.000 8 0 no 0.007 0 0
1 61 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 32 no 100.0 100.0 0.412 0.412 0.000 15 5 no 0.000 0 0
1 63 ARG QB 37 no 100.0 100.0 0.707 0.707 0.000 14 2 no 0.019 0 0
1 63 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 64 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 65 ASN QB 36 no 100.0 100.0 1.345 1.346 0.000 14 2 no 0.018 0 0
1 65 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 66 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 60 no 100.0 100.0 1.509 1.509 0.000 10 4 no 0.011 0 0
1 70 TYR QB 14 no 100.0 100.0 2.853 2.853 0.000 20 5 no 0.000 0 0
1 72 VAL QG 1 no 100.0 100.0 36.956 36.956 0.000 41 12 no 0.003 0 0
1 73 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 74 TYR QB 67 no 100.0 100.0 0.479 0.479 0.000 9 0 no 0.000 0 0
1 75 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.010 0 0
1 75 LEU QD 7 no 100.0 100.0 21.624 21.624 0.000 29 10 no 0.015 0 0
1 76 PRO QB 30 no 100.0 100.0 1.876 1.876 0.000 15 0 no 0.005 0 0
1 76 PRO QD 8 no 100.0 100.0 1.612 1.612 0.000 26 6 no 0.010 0 0
1 76 PRO QG 17 no 100.0 100.0 2.039 2.039 0.000 19 2 no 0.010 0 0
1 77 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 80 GLY QA 45 no 100.0 100.0 2.791 2.791 0.000 12 5 no 0.000 0 0
1 81 ARG QB 73 no 100.0 100.0 2.496 2.496 0.000 8 1 no 0.000 0 0
1 82 TYR QB 31 no 100.0 100.0 0.544 0.544 0.000 15 2 no 0.003 0 0
1 84 ILE QG 12 no 100.0 100.0 1.227 1.227 0.000 22 3 no 0.003 0 0
1 86 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 87 LYS QB 27 no 100.0 100.0 1.716 1.716 0.000 17 4 no 0.006 0 0
1 87 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 87 LYS QG 26 no 100.0 100.0 1.735 1.735 0.000 17 2 no 0.008 0 0
1 88 TYR QB 35 no 100.0 100.0 1.096 1.096 0.000 14 2 no 0.004 0 0
1 89 GLY QA 49 no 100.0 100.0 1.702 1.702 0.000 11 3 no 0.002 0 0
1 91 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 92 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.001 0 0
1 93 ILE QG 15 no 100.0 100.0 3.088 3.088 0.000 20 6 no 0.006 0 0
1 94 PRO QB 84 no 100.0 100.0 0.649 0.649 0.000 6 0 no 0.000 0 0
1 94 PRO QD 21 no 100.0 100.0 3.228 3.228 0.000 18 2 no 0.004 0 0
1 94 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 95 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 SER QB 9 no 100.0 100.0 0.984 0.984 0.000 26 8 no 0.001 0 0
1 97 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PHE QB 18 no 100.0 100.0 0.762 0.762 0.000 19 3 no 0.000 0 0
1 99 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 ARG QG 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 101 HIS QB 56 no 100.0 100.0 1.109 1.109 0.000 10 1 no 0.007 0 0
1 103 LEU QD 24 no 100.0 100.0 10.460 10.460 0.000 18 8 no 0.003 0 0
1 104 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 68 no 100.0 100.0 0.714 0.714 0.000 9 3 no 0.000 0 0
1 111 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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