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 |
|
|
484629 |
2jn6   |
15086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jn6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 0.350
_Stereo_assign_list.Total_e_high_states 2.484
_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 2 PRO QG 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 4 LYS QB 84 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 4 LYS QD 33 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.367 0 0
1 4 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 6 TYR QB 6 no 100.0 0.0 0.000 0.011 0.011 16 8 no 0.219 0 0
1 7 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 8 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 81 no 5.0 0.0 0.000 0.016 0.016 4 0 no 0.251 0 0
1 9 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 26 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.102 0 0
1 11 LYS QB 4 no 100.0 99.9 0.625 0.626 0.001 17 4 no 0.085 0 0
1 11 LYS QD 11 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.101 0 0
1 11 LYS QE 7 no 95.0 0.0 0.000 0.004 0.004 14 4 no 0.132 0 0
1 11 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 ARG QB 55 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.143 0 0
1 12 ARG QD 54 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.273 0 0
1 12 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 15 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 34 20 no 0.000 0 0
1 17 LEU QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 17 LEU QD 14 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.094 0 0
1 18 TYR QB 10 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.058 0 0
1 19 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
1 19 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 ASN QB 51 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.092 0 0
1 20 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 21 SER QB 32 no 100.0 96.3 0.507 0.527 0.019 8 0 no 0.173 0 0
1 22 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 25 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.111 0 0
1 26 LEU QB 50 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.219 0 0
1 26 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 23 4 no 0.000 0 0
1 27 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
1 27 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 GLN QG 38 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.137 0 0
1 28 GLN QB 8 no 85.0 98.3 0.056 0.057 0.001 14 6 no 0.111 0 0
1 28 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 ASN QB 49 no 35.0 92.7 0.056 0.060 0.004 6 0 no 0.182 0 0
1 31 ASN QD 37 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.137 0 0
1 32 ASP QB 24 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.094 0 0
1 33 LEU QB 12 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.081 0 0
1 33 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 35 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 ASN QB 9 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.166 0 0
1 36 ASN QD 36 no 100.0 0.0 0.000 0.030 0.030 8 4 no 0.226 0 0
1 37 ARG QB 22 no 0.0 0.0 0.000 0.019 0.019 10 4 no 0.169 0 0
1 37 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 LEU QD 1 no 100.0 100.0 0.238 0.238 0.000 35 2 no 0.025 0 0
1 41 LYS QB 21 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.154 0 0
1 41 LYS QD 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.089 0 0
1 41 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QB 29 no 90.0 98.4 0.459 0.466 0.007 8 0 no 0.301 0 0
1 42 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 44 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 46 LYS QB 17 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.153 0 0
1 46 LYS QD 16 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.058 0 0
1 46 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 TYR QB 35 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0
1 48 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 49 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 50 ASN QB 74 no 90.0 93.5 0.193 0.206 0.014 4 0 no 0.225 0 0
1 51 HIS QB 73 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.155 0 0
1 52 ASN QB 72 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.303 0 0
1 53 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 71 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.169 0 0
1 54 GLN QE 100 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.152 0 0
1 54 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 98 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.118 0 0
1 58 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 SER QB 70 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.163 0 0
1 64 GLU QB 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 64 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 66 GLU QB 34 no 0.0 0.0 0.000 0.009 0.009 8 4 no 0.288 0 0
1 66 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLN QE 57 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.200 0 0
1 67 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 70 GLN QB 46 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.487 0 0
1 70 GLN QG 45 no 0.0 0.0 0.000 0.012 0.012 6 0 no 0.161 0 0
1 71 LEU QB 67 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.164 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 74 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QB 66 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.250 0 0
1 77 LEU QB 91 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.135 0 0
1 77 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QB 90 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.099 0 0
1 81 ARG QB 64 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.175 0 0
1 81 ARG QG 63 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.380 0 0
1 83 ARG QB 62 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.177 0 0
1 83 ARG QG 61 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.178 0 0
1 84 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 44 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.183 0 0
1 85 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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