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 |
|
|
417253 |
2dmk   |
11106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dmk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.858
_Stereo_assign_list.Total_e_high_states 338.370
_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 10 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 10 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.053 0 0
1 11 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 13 LEU QD 37 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.239 0 0
1 16 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 16 PRO QD 11 no 100.0 100.0 1.247 1.247 0.000 20 2 no 0.025 0 0
1 16 PRO QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 73 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.081 0 0
1 17 ASN QD 107 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.081 0 0
1 18 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 18 PRO QD 95 no 100.0 100.0 0.982 0.982 0.000 5 3 no 0.021 0 0
1 19 PRO QB 44 no 100.0 100.0 0.942 0.942 0.000 11 3 no 0.010 0 0
1 19 PRO QD 27 no 100.0 100.0 1.798 1.798 0.000 15 5 no 0.017 0 0
1 19 PRO QG 13 no 100.0 100.0 3.524 3.524 0.000 19 3 no 0.017 0 0
1 20 SER QB 23 no 100.0 100.0 1.761 1.761 0.000 16 2 no 0.031 0 0
1 21 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 22 ARG QD 92 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.048 0 0
1 23 GLU QG 68 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.209 0 0
1 24 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 56 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.120 0 0
1 25 LEU QB 21 no 100.0 100.0 0.929 0.929 0.000 17 8 no 0.004 0 0
1 25 LEU QD 6 no 100.0 100.0 16.694 16.695 0.000 37 16 no 0.052 0 0
1 26 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 25 no 100.0 99.9 1.439 1.440 0.001 15 3 no 0.132 0 0
1 31 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 52 no 100.0 100.0 0.692 0.692 0.000 10 2 no 0.000 0 0
1 35 VAL QG 4 no 100.0 100.0 41.286 41.286 0.000 40 14 no 0.014 0 0
1 36 HIS QB 16 no 100.0 100.0 1.000 1.000 0.000 18 10 no 0.004 0 0
1 37 TRP QB 19 no 100.0 100.0 1.161 1.161 0.000 17 5 no 0.002 0 0
1 38 ILE QG 67 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.094 0 0
1 39 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 41 ASP QB 87 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.204 0 0
1 42 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 SER QB 70 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 45 ILE QG 22 no 100.0 100.0 0.992 0.992 0.000 16 0 no 0.011 0 0
1 47 SER QB 31 no 100.0 100.0 1.200 1.200 0.000 13 0 no 0.005 0 0
1 48 TYR QB 18 no 100.0 100.0 1.793 1.793 0.000 17 2 no 0.036 0 0
1 48 TYR QD 51 no 100.0 100.0 11.276 11.276 0.000 10 2 no 0.000 0 0
1 49 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 50 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LEU QD 2 no 100.0 100.0 39.072 39.072 0.000 44 13 no 0.039 0 0
1 51 GLN QB 42 no 100.0 100.0 1.119 1.119 0.000 11 0 no 0.042 0 0
1 51 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 54 ILE QG 35 no 100.0 100.0 1.411 1.411 0.000 12 0 no 0.021 0 0
1 55 PHE QB 15 no 100.0 100.0 1.966 1.966 0.000 18 9 no 0.014 0 0
1 58 GLN QG 117 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.332 0 0
1 61 PHE QB 94 no 100.0 100.0 1.354 1.354 0.000 5 1 no 0.034 0 0
1 62 ILE QG 64 no 100.0 100.0 1.462 1.462 0.000 8 1 no 0.010 0 0
1 64 LEU QB 50 no 100.0 100.0 1.375 1.375 0.000 10 2 no 0.013 0 0
1 64 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 65 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 66 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 66 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 81 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.118 0 0
1 69 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 MET QB 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.066 0 0
1 72 MET QG 80 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.128 0 0
1 73 ILE QG 45 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.078 0 0
1 74 VAL QG 8 no 100.0 100.0 21.347 21.347 0.000 30 8 no 0.042 0 0
1 75 PRO QB 93 no 100.0 100.0 1.918 1.918 0.000 5 0 no 0.017 0 0
1 75 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 75 PRO QG 75 no 100.0 100.0 0.650 0.650 0.000 7 0 no 0.022 0 0
1 76 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 36 no 100.0 100.0 1.194 1.194 0.000 12 1 no 0.005 0 0
1 78 LYS QB 74 no 100.0 100.0 1.018 1.018 0.000 7 0 no 0.069 0 0
1 79 GLN QB 49 no 100.0 100.0 1.535 1.535 0.000 10 1 no 0.029 0 0
1 79 GLN QE 48 no 100.0 100.0 1.341 1.341 0.000 10 1 no 0.008 0 0
1 80 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 HIS QB 41 no 100.0 100.0 2.299 2.299 0.000 11 0 no 0.003 0 0
1 82 TYR QB 26 no 100.0 100.0 0.541 0.541 0.000 15 4 no 0.000 0 0
1 84 VAL QG 7 no 100.0 100.0 24.961 24.961 0.000 32 8 no 0.008 0 0
1 85 HIS QB 59 no 100.0 100.0 0.443 0.443 0.000 8 0 no 0.001 0 0
1 87 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 87 LEU QD 3 no 100.0 100.0 23.359 23.359 0.000 43 10 no 0.011 0 0
1 88 GLN QB 43 no 100.0 100.0 1.197 1.197 0.000 11 1 no 0.005 0 0
1 88 GLN QE 89 no 100.0 100.0 2.130 2.130 0.000 6 1 no 0.007 0 0
1 89 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 90 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QB 20 no 100.0 100.0 1.368 1.368 0.000 17 8 no 0.014 0 0
1 92 ARG QD 10 no 100.0 100.0 1.375 1.376 0.000 21 12 no 0.036 0 0
1 92 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 TYR QD 40 no 55.0 19.9 5.178 25.993 20.815 11 0 yes 3.865 66 75
1 94 ILE QG 12 no 100.0 100.0 5.083 5.083 0.000 20 5 no 0.041 0 0
1 95 PHE QB 14 no 100.0 100.0 2.253 2.253 0.000 19 8 no 0.020 0 0
1 96 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 97 VAL QG 1 no 100.0 100.0 48.977 48.977 0.000 58 25 no 0.022 0 0
1 98 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.070 0 0
1 98 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.019 0 0
1 100 ILE QG 53 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 101 ASN QB 30 no 100.0 100.0 1.612 1.612 0.000 13 0 no 0.021 0 0
1 101 ASN QD 9 no 100.0 100.0 6.752 6.752 0.000 22 11 no 0.043 0 0
1 104 GLY QA 88 no 100.0 100.0 1.359 1.359 0.000 6 1 no 0.043 0 0
1 105 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.016 0 0
1 106 ARG QB 33 no 100.0 100.0 1.884 1.884 0.000 13 3 no 0.013 0 0
1 106 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 106 ARG QG 24 no 100.0 100.0 2.640 2.640 0.000 16 5 no 0.010 0 0
1 107 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 PRO QB 34 no 100.0 100.0 1.126 1.126 0.000 13 4 no 0.031 0 0
1 110 PRO QG 39 no 100.0 100.0 2.251 2.251 0.000 11 0 no 0.039 0 0
1 112 ARG QD 28 no 5.0 0.0 0.000 0.003 0.003 14 4 no 0.162 0 0
1 112 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 113 LEU QD 5 no 100.0 100.0 11.196 11.196 0.000 38 12 no 0.010 0 0
1 114 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LYS QG 32 no 100.0 100.0 1.651 1.651 0.000 13 2 no 0.036 0 0
1 116 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 119 PRO QB 96 no 100.0 100.0 1.666 1.666 0.000 4 0 no 0.049 0 0
1 119 PRO QD 57 no 100.0 100.0 0.734 0.734 0.000 10 5 no 0.000 0 0
stop_
save_
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