NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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383315 |
1jw3   |
5165 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jw3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 10
_Stereo_assign_list.Total_e_low_states 1.356
_Stereo_assign_list.Total_e_high_states 25.328
_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 1 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PHE QB 21 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.090 0 0
1 6 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 3 no 10.0 37.4 0.053 0.142 0.089 22 4 no 0.252 0 0
1 12 ASP QB 9 no 100.0 0.0 0.000 0.075 0.075 12 4 no 0.311 0 0
1 14 GLY QA 16 no 90.0 0.0 0.000 0.125 0.125 10 0 no 0.331 0 0
1 15 PHE QB 24 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.099 0 0
1 16 TRP QB 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 18 TYR QB 7 no 0.0 0.0 0.000 0.135 0.135 12 0 no 0.405 0 0
1 19 GLY QA 2 no 0.0 0.0 0.000 0.326 0.326 27 12 no 0.490 0 0
1 20 HIS QB 4 no 100.0 0.0 0.000 0.254 0.254 16 8 no 0.490 0 0
1 21 ASP QB 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 22 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 35 no 40.0 100.0 0.044 0.044 0.000 4 0 no 0.000 0 0
1 23 GLU QB 29 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.116 0 0
1 23 GLU QG 28 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.104 0 0
1 24 GLU QB 18 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.089 0 0
1 25 VAL QG 19 no 50.0 99.5 0.304 0.306 0.001 9 4 no 0.062 0 0
1 26 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 27 GLU QB 14 no 10.0 29.6 0.018 0.059 0.042 11 8 no 0.321 0 0
1 27 GLU QG 10 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.076 0 0
1 28 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 36 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 42 LEU QD 38 no 70.0 100.0 0.900 0.900 0.000 3 0 no 0.045 0 0
1 43 VAL QG 15 no 90.0 0.0 0.000 0.004 0.004 10 0 no 0.116 0 0
1 47 GLU QB 23 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.251 0 0
1 47 GLU QG 34 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.177 0 0
1 48 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 50 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 52 GLU QB 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 53 ILE QG 66 no 100.0 98.2 0.007 0.007 0.000 2 2 no 0.252 0 0
1 55 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 59 VAL QG 73 no 60.0 100.0 0.670 0.670 0.000 1 0 no 0.002 0 0
1 61 LEU QD 33 no 50.0 97.6 0.035 0.036 0.001 4 0 no 0.059 0 0
1 62 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 37 no 100.0 99.5 1.508 1.515 0.008 3 0 no 0.117 0 0
1 64 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 LEU QB 51 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.141 0 0
1 66 LEU QD 36 no 100.0 100.0 0.777 0.777 0.000 3 0 no 0.048 0 0
1 67 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.055 0 0
1 69 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 71 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.002 0 0
1 70 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.124 0 0
1 83 PHE QB 17 no 20.0 99.7 0.029 0.029 0.000 10 6 no 0.022 0 0
1 85 VAL QG 1 no 0.0 0.0 0.000 0.053 0.053 35 24 no 0.321 0 0
1 86 LYS QB 20 no 0.0 0.0 0.000 0.055 0.055 8 0 no 0.241 0 0
1 87 ILE QG 70 no 10.0 76.6 0.000 0.000 0.000 1 0 no 0.017 0 0
1 94 LEU QD 5 no 100.0 99.6 3.071 3.084 0.012 13 0 no 0.155 0 0
1 95 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 96 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 LEU QD 11 no 10.0 78.6 0.036 0.046 0.010 11 2 no 0.252 0 0
1 98 GLY QA 12 no 100.0 0.0 0.000 0.005 0.005 11 4 no 0.119 0 0
1 102 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 30 no 20.0 99.2 0.053 0.053 0.000 5 0 no 0.042 0 0
1 118 VAL QG 39 no 60.0 99.3 0.192 0.193 0.001 3 1 no 0.096 0 0
1 123 MET QB 42 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.156 0 0
1 123 MET QG 26 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.083 0 0
1 130 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QD 22 no 100.0 99.7 6.646 6.666 0.020 6 0 no 0.145 0 0
1 133 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 133 LYS QG 68 no 70.0 100.0 0.221 0.221 0.000 1 0 no 0.000 0 0
1 135 ARG QG 67 no 100.0 99.1 2.684 2.709 0.025 1 0 no 0.292 0 0
1 136 VAL QG 13 no 100.0 99.9 6.723 6.728 0.005 11 5 no 0.133 0 0
1 137 ILE QG 6 no 100.0 0.0 0.000 0.021 0.021 12 0 no 0.298 0 0
1 139 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
stop_
save_
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