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 |
|
|
406111 |
1xfl   |
6318 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xfl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.803
_Stereo_assign_list.Total_e_high_states 1.033
_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 11 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 14 GLU QB 108 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.158 0 0
1 16 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 54 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.211 0 0
1 18 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 ILE QG 77 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.083 0 0
1 21 CYS QB 10 no 0.0 0.0 0.000 0.022 0.022 12 8 no 0.141 0 0
1 22 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 24 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.046 0 0
1 25 GLU QB 53 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.254 0 0
1 25 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 28 ASN QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 28 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.046 0 0
1 29 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 23 no 100.0 0.0 0.000 0.044 0.044 10 4 no 0.194 0 0
1 30 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLN QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.127 0 0
1 31 LEU QB 51 no 100.0 0.0 0.000 0.070 0.070 6 0 no 0.262 0 0
1 31 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASN QB 50 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.168 0 0
1 36 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 72 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.057 0 0
1 38 LYS QB 101 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.167 0 0
1 38 LYS QG 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.195 0 0
1 40 LEU QB 57 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.329 0 0
1 40 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 41 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 42 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 43 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 ASP QB 100 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.304 0 0
1 45 PHE QB 32 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.157 0 0
1 49 TRP QB 49 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.114 0 0
1 52 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 CYS QB 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.112 0 0
1 54 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 58 PRO QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0
1 58 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 47 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.189 0 0
1 63 LEU QB 13 no 100.0 0.0 0.000 0.033 0.033 10 0 no 0.197 0 0
1 63 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.093 0 0
1 65 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 67 LEU QB 46 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.121 0 0
1 68 PRO QD 27 no 100.0 97.4 0.230 0.236 0.006 9 0 no 0.128 0 0
1 68 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 66 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.113 0 0
1 69 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 71 LEU QB 39 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.131 0 0
1 71 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 20 no 100.0 0.0 0.000 0.016 0.016 10 4 no 0.168 0 0
1 73 LEU QB 19 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.104 0 0
1 73 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 74 LYS QB 65 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.212 0 0
1 75 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 76 ASP QB 17 no 100.0 0.0 0.000 0.018 0.018 10 4 no 0.295 0 0
1 78 ASP QB 64 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.239 0 0
1 79 GLU QB 38 no 100.0 0.0 0.000 0.028 0.028 8 4 no 0.191 0 0
1 80 LEU QB 56 no 100.0 0.0 0.000 0.035 0.035 6 4 no 0.237 0 0
1 80 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 82 SER QB 63 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.080 0 0
1 83 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 86 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 87 TRP QB 45 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.085 0 0
1 89 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 90 GLN QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 92 MET QB 44 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.127 0 0
1 92 MET QG 29 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.305 0 0
1 93 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PHE QB 3 no 100.0 0.0 0.000 0.018 0.018 14 12 no 0.146 0 0
1 96 MET QB 12 no 90.0 0.0 0.000 0.004 0.004 10 0 no 0.094 0 0
1 96 MET QG 37 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.127 0 0
1 97 PHE QB 8 no 100.0 0.0 0.000 0.027 0.027 12 8 no 0.186 0 0
1 98 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 99 LYS QB 7 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.061 0 0
1 99 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 100 GLU QB 89 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.100 0 0
1 100 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 ILE QG 6 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.127 0 0
1 104 LEU QB 15 no 95.0 0.0 0.000 0.005 0.005 10 4 no 0.079 0 0
1 104 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 105 ASP QB 5 no 95.0 0.0 0.000 0.025 0.025 12 4 no 0.189 0 0
1 107 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 109 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QB 87 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.091 0 0
1 111 LYS QD 55 no 100.0 0.0 0.000 0.039 0.039 6 4 no 0.176 0 0
1 111 LYS QG 34 no 95.0 0.0 0.000 0.036 0.036 8 4 no 0.176 0 0
1 112 LYS QB 43 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.199 0 0
1 112 LYS QG 59 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.087 0 0
1 115 LEU QB 58 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.153 0 0
1 115 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 116 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 119 ILE QG 2 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.070 0 0
1 121 LYS QB 11 no 10.0 0.0 0.000 0.047 0.047 10 0 no 0.293 0 0
1 121 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 HIS QB 84 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.163 0 0
1 123 LEU QB 28 no 100.0 0.0 0.000 0.041 0.041 8 0 no 0.272 0 0
1 123 LEU QD 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
stop_
save_
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