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 |
|
|
518506 |
2leq   |
17723 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2leq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.241
_Stereo_assign_list.Total_e_high_states 50.667
_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 5 LEU QB 10 no 100.0 99.3 0.475 0.478 0.003 17 6 no 0.137 0 0
1 5 LEU QD 13 no 100.0 97.0 0.528 0.544 0.016 16 6 no 0.211 0 0
1 8 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QG 64 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.256 0 0
1 9 VAL QG 1 no 100.0 99.9 8.118 8.124 0.006 35 8 no 0.135 0 0
1 12 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 16 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 PRO QD 37 no 100.0 99.9 0.020 0.020 0.000 8 0 no 0.352 0 0
1 21 TRP QB 7 no 60.0 99.9 0.103 0.103 0.000 22 2 no 0.029 0 0
1 24 LEU QB 54 no 100.0 100.0 0.200 0.200 0.000 6 2 no 0.025 0 0
1 25 VAL QG 2 no 100.0 99.9 18.214 18.232 0.018 31 4 no 0.260 0 0
1 26 ASN QB 42 no 10.0 100.0 0.001 0.001 0.000 7 0 no 0.002 0 0
1 26 ASN QD 22 no 90.0 77.7 0.118 0.152 0.034 13 2 no 0.432 0 0
1 27 PRO QB 28 no 40.0 28.2 0.005 0.017 0.013 10 0 no 0.182 0 0
1 27 PRO QD 23 no 50.0 82.0 0.019 0.024 0.004 12 0 no 0.146 0 0
1 27 PRO QG 16 no 50.0 36.7 0.016 0.043 0.027 15 4 no 0.432 0 0
1 32 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.063 0 0
1 40 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 65 no 10.0 45.2 0.004 0.008 0.004 4 2 no 0.136 0 0
1 46 GLY QA 55 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.269 0 0
1 50 VAL QG 48 no 40.0 82.0 0.015 0.018 0.003 6 0 no 0.166 0 0
1 51 TRP QB 29 no 100.0 100.0 0.003 0.003 0.000 10 1 no 0.103 0 0
1 53 GLY QA 27 no 60.0 96.0 0.092 0.096 0.004 10 0 no 0.114 0 0
1 56 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QE 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 56 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASP QB 24 no 100.0 100.0 2.352 2.353 0.001 12 1 no 0.088 0 0
1 64 GLY QA 36 no 30.0 90.2 0.001 0.001 0.000 8 0 no 0.030 0 0
1 69 PHE QB 18 no 40.0 56.7 0.002 0.003 0.001 14 2 no 0.115 0 0
1 75 LEU QB 53 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.051 0 0
1 77 TYR QB 15 no 60.0 99.9 0.358 0.358 0.000 15 0 no 0.045 0 0
1 78 SER QB 46 no 100.0 99.8 0.594 0.595 0.001 6 0 no 0.102 0 0
1 79 HIS QB 14 no 100.0 80.8 0.006 0.007 0.001 15 0 no 0.145 0 0
1 80 PHE QB 35 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.102 0 0
1 81 SER QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.153 0 0
1 82 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 PRO QG 33 no 100.0 100.0 0.015 0.015 0.000 9 3 no 0.160 0 0
1 83 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 LEU QD 3 no 100.0 99.7 2.645 2.653 0.009 26 5 no 0.128 0 0
1 88 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QB 66 no 10.0 94.4 0.043 0.045 0.003 3 0 no 0.159 0 0
1 90 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 TYR QB 41 no 100.0 98.4 0.863 0.877 0.014 7 0 no 0.192 0 0
1 95 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 96 VAL QG 17 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.097 0 0
1 100 LEU QD 39 no 60.0 90.8 0.020 0.022 0.002 8 2 no 0.094 0 0
1 103 LEU QD 45 no 100.0 100.0 0.227 0.227 0.000 6 0 no 0.000 0 0
1 107 VAL QG 44 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.281 0 0
1 110 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QB 40 no 100.0 100.0 0.002 0.002 0.000 8 3 no 0.092 0 0
1 111 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 22 2 no 0.052 0 0
1 113 GLN QE 5 no 100.0 99.9 3.840 3.845 0.004 22 2 no 0.105 0 0
1 113 GLN QG 12 no 20.0 95.9 0.095 0.099 0.004 16 0 no 0.121 0 0
1 114 ASP QB 11 no 80.0 97.7 0.645 0.661 0.016 16 0 no 0.242 0 0
1 115 ASN QB 31 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.053 0 0
1 115 ASN QD 9 no 100.0 99.8 2.830 2.835 0.005 17 1 no 0.158 0 0
1 116 ASN QB 8 no 100.0 98.2 0.166 0.169 0.003 19 4 no 0.122 0 0
1 116 ASN QD 4 no 100.0 99.9 3.259 3.260 0.002 24 4 no 0.072 0 0
1 122 GLN QB 25 no 100.0 94.4 0.010 0.010 0.001 12 2 no 0.211 0 0
1 126 GLU QB 21 no 50.0 99.1 0.473 0.478 0.004 13 2 no 0.121 0 0
1 126 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 128 ASN QB 38 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.006 0 0
1 128 ASN QD 20 no 100.0 100.0 2.525 2.525 0.000 13 1 no 0.028 0 0
1 130 ASN QB 32 no 90.0 100.0 0.005 0.005 0.000 9 3 no 0.000 0 0
1 130 ASN QD 19 no 90.0 100.0 1.505 1.506 0.001 14 6 no 0.066 0 0
1 132 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 LEU QB 26 no 100.0 100.0 0.008 0.008 0.000 11 0 no 0.206 0 0
1 136 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 139 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 GLU QG 68 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.164 0 0
1 144 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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