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 |
|
|
551566 |
2ln7   |
18152 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ln7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.934
_Stereo_assign_list.Total_e_high_states 37.893
_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 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 HIS QB 98 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.245 0 0
1 11 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 14 GLU QB 64 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.286 0 0
1 15 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 15 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 4 no 100.0 0.0 0.000 0.006 0.006 20 4 no 0.200 0 0
1 18 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 42 no 50.0 99.8 0.103 0.103 0.000 5 0 no 0.069 0 0
1 20 ASN QB 26 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.268 0 0
1 22 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 22 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 23 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 24 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 12 no 100.0 0.0 0.000 0.018 0.018 12 4 no 0.219 0 0
1 25 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 27 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 28 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 TYR QD 105 no 95.0 96.1 5.347 5.562 0.215 1 0 yes 2.068 1 1
1 32 TRP QB 8 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.125 0 0
1 33 GLY QA 19 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.110 0 0
1 35 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 MET QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 PHE QB 7 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.101 0 0
1 46 PHE QD 57 yes 80.0 99.0 2.275 2.299 0.024 4 0 no 0.546 0 1
1 46 PHE QE 93 no 100.0 100.0 0.071 0.071 0.000 2 0 no 0.598 0 2
1 47 VAL QG 2 no 0.0 0.0 0.000 0.028 0.028 24 4 no 0.308 0 0
1 48 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 50 VAL QG 6 no 100.0 99.1 0.830 0.838 0.008 17 5 no 0.163 0 0
1 54 PRO QB 92 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.168 0 0
1 54 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 57 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 37 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 59 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.067 0 0
1 61 VAL QG 3 no 80.0 65.8 0.025 0.037 0.013 21 5 no 0.204 0 0
1 62 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 36 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.407 0 0
1 63 SER QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 64 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QG 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.166 0 0
1 76 LEU QB 55 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.115 0 0
1 76 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QG 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 80 ASP QB 9 no 100.0 0.0 0.000 0.017 0.017 12 0 no 0.202 0 0
1 84 LEU QB 5 no 100.0 79.1 0.009 0.012 0.002 17 4 no 0.115 0 0
1 84 LEU QD 41 no 100.0 1.9 0.000 0.001 0.001 5 0 no 0.084 0 0
1 86 TYR QD 52 yes 100.0 99.8 11.773 11.800 0.028 4 0 no 0.258 0 0
1 86 TYR QE 104 yes 100.0 100.0 1.806 1.806 0.000 1 0 no 0.000 0 0
1 88 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 89 LYS QB 23 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.154 0 0
1 89 LYS QD 83 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 89 LYS QG 11 no 100.0 0.0 0.000 0.022 0.022 12 4 no 0.294 0 0
1 91 TYR QB 13 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.140 0 0
1 91 TYR QD 103 no 100.0 100.0 1.947 1.947 0.000 1 0 no 0.000 0 0
1 91 TYR QE 82 no 100.0 99.9 11.079 11.090 0.011 2 0 no 0.168 0 0
1 93 TYR QD 102 no 50.0 26.6 0.439 1.650 1.212 1 0 yes 1.611 10 10
1 94 GLU QB 22 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.157 0 0
1 96 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 TRP QB 81 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.174 0 0
1 100 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 102 HIS QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 104 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 14 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.153 0 0
1 109 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 110 ILE QG 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.124 0 0
1 111 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 111 LYS QG 49 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.204 0 0
1 112 LYS QB 21 no 100.0 0.0 0.000 0.034 0.034 8 0 no 0.392 0 0
1 112 LYS QE 48 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.139 0 0
1 113 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QG 76 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.171 0 0
1 115 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 115 PRO QD 47 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.253 0 0
1 115 PRO QG 67 no 100.0 0.0 0.000 0.001 0.001 3 1 no 0.120 0 0
1 116 ILE QG 75 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.214 0 0
1 117 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 119 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 119 LEU QD 28 no 100.0 0.0 0.000 0.031 0.031 8 4 no 0.359 0 0
1 125 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 125 PHE QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 126 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 129 GLY QA 31 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.119 0 0
1 133 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 141 LEU QD 1 no 30.0 89.9 0.255 0.284 0.029 29 18 no 0.267 0 0
1 143 GLY QA 18 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.120 0 0
1 144 SER QB 10 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.135 0 0
1 145 TYR QB 69 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.256 0 0
1 146 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 147 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
stop_
save_
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