NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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468809 |
2a7u   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a7u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 10.453
_Stereo_assign_list.Total_e_high_states 70.976
_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 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 ASN QB 61 no 100.0 40.1 0.015 0.038 0.023 4 0 no 0.151 0 0
1 7 GLU QG 44 no 100.0 0.0 0.000 0.041 0.041 5 0 no 0.202 0 0
1 8 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 SER QB 20 yes 100.0 57.3 1.784 3.112 1.328 8 0 yes 0.949 0 2
1 10 GLU QB 70 no 100.0 92.1 2.900 3.149 0.250 3 2 no 0.500 0 0
1 10 GLU QG 97 yes 100.0 19.6 0.251 1.284 1.033 2 2 no 0.230 0 0
1 11 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 11 LEU QD 18 no 100.0 16.5 0.254 1.544 1.289 10 7 yes 1.016 1 1
1 12 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 GLN QG 24 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.045 0 0
1 15 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 19 PHE QD 69 no 100.0 100.0 12.648 12.648 0.000 3 1 no 0.000 0 0
2 3 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 4 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
2 9 PRO QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0
2 15 PHE QD 67 no 100.0 100.0 6.771 6.771 0.000 3 0 no 0.000 0 0
2 16 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 PHE QB 91 no 100.0 0.0 0.000 0.052 0.052 2 0 no 0.228 0 0
2 19 VAL QG 9 no 100.0 100.0 1.063 1.063 0.000 15 2 no 0.016 0 0
2 21 HIS QB 58 no 100.0 100.0 0.037 0.037 0.000 4 0 no 0.000 0 0
2 23 SER QB 43 no 100.0 83.6 1.471 1.760 0.289 5 0 yes 0.537 0 1
2 24 VAL QG 4 no 100.0 86.8 2.642 3.042 0.400 17 2 yes 0.632 0 1
2 27 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 28 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 28 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 ASP QB 57 no 100.0 0.0 0.000 0.262 0.262 4 0 yes 0.512 0 1
2 30 MET QB 56 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
2 30 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 31 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 31 LEU QD 6 no 100.0 100.0 7.382 7.382 0.000 16 0 no 0.000 0 0
2 33 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 GLU QB 88 yes 100.0 79.5 0.234 0.294 0.060 2 0 no 0.242 0 0
2 37 VAL QG 2 no 100.0 100.0 1.176 1.176 0.000 24 3 no 0.010 0 0
2 39 LYS QB 66 yes 100.0 97.3 0.492 0.506 0.014 3 0 no 0.117 0 0
2 39 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 40 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 42 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 42 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 46 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 46 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 LEU QB 40 no 100.0 100.0 0.008 0.008 0.000 5 0 no 0.088 0 0
2 47 LEU QD 12 no 100.0 100.0 0.019 0.019 0.000 13 2 no 0.137 0 0
2 49 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 51 LEU QB 86 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
2 53 PRO QB 85 no 100.0 0.0 0.000 0.098 0.098 2 0 no 0.314 0 0
2 53 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 53 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 54 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 LEU QB 32 yes 100.0 69.2 0.361 0.522 0.161 6 0 no 0.298 0 0
2 56 LEU QD 17 no 100.0 100.0 0.368 0.368 0.000 10 2 no 0.000 0 0
2 59 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 60 PHE QB 19 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.072 0 0
2 63 VAL QG 5 no 100.0 100.0 0.969 0.969 0.000 17 3 no 0.000 0 0
2 64 CYS QB 14 no 100.0 0.0 0.000 0.042 0.042 11 2 no 0.198 0 0
2 67 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 67 GLN QG 30 no 100.0 0.0 0.000 1.280 1.280 6 0 yes 1.131 1 1
2 68 LEU QB 52 yes 100.0 49.8 0.912 1.830 0.918 4 0 yes 0.727 0 2
2 68 LEU QD 21 no 100.0 84.7 0.572 0.675 0.103 8 2 no 0.322 0 0
2 69 ASP QB 29 no 100.0 44.2 0.271 0.613 0.342 6 0 yes 0.585 0 1
2 71 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 71 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 GLY QA 16 yes 100.0 92.8 1.731 1.864 0.134 10 2 no 0.365 0 0
2 73 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 74 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 75 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 LEU QD 8 no 100.0 100.0 3.466 3.466 0.000 15 2 no 0.000 0 0
2 76 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 77 ARG QD 77 no 100.0 100.0 0.144 0.144 0.000 2 0 no 0.000 0 0
2 78 VAL QG 7 no 100.0 100.0 2.260 2.260 0.000 16 5 no 0.000 0 0
2 79 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 82 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 82 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 83 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 84 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 85 LEU QD 1 no 100.0 99.2 3.142 3.167 0.025 34 5 no 0.137 0 0
2 88 LEU QD 3 no 100.0 100.0 2.700 2.700 0.000 18 1 no 0.000 0 0
2 89 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 89 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 91 VAL QG 15 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.055 0 0
2 92 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 93 GLU QG 62 no 100.0 100.0 1.391 1.391 0.000 3 0 no 0.000 0 0
2 94 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 94 GLN QE 47 no 100.0 0.0 0.000 1.994 1.994 4 0 yes 1.312 1 2
2 94 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 95 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 97 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 98 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 98 LEU QD 11 no 100.0 99.5 2.655 2.667 0.013 14 0 no 0.093 0 0
2 101 VAL QG 13 no 100.0 42.7 0.191 0.447 0.256 11 0 yes 0.506 0 1
2 103 GLU QB 38 no 100.0 64.1 0.067 0.104 0.037 5 0 no 0.193 0 0
2 103 GLU QG 37 yes 100.0 100.0 0.132 0.132 0.000 5 0 no 0.000 0 0
stop_
save_
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