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 |
|
|
538240 |
2lg5   |
17797 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3513.349
_Stereo_assign_list.Total_e_high_states 3703.538
_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 PHE QB 21 no 70.0 4.2 4.736 112.643 107.907 10 5 yes 5.495 100 100
1 3 CYS QB 28 no 50.0 1.0 0.866 85.842 84.976 8 7 yes 4.163 80 80
1 4 LYS QB 19 no 90.0 1.5 1.715 113.385 111.669 11 6 yes 4.147 110 110
1 4 LYS QG 25 no 90.0 8.9 7.715 86.549 78.833 9 5 yes 4.141 82 89
1 5 GLY QA 35 no 50.0 0.1 0.060 41.413 41.352 5 1 yes 3.607 48 48
1 6 GLY QA 24 no 70.0 5.7 3.739 65.271 61.532 9 2 yes 4.060 87 88
1 7 SER QB 27 no 60.0 0.7 0.376 55.903 55.527 8 2 yes 3.636 74 75
1 8 CYS QB 5 yes 100.0 16.3 21.284 130.738 109.454 18 8 yes 4.249 141 166
1 9 HIS QB 6 no 100.0 6.3 7.715 122.472 114.757 17 7 yes 4.261 141 161
1 10 PHE QB 26 yes 90.0 0.3 0.177 65.968 65.791 8 2 yes 3.672 80 80
1 11 GLY QA 37 no 90.0 0.0 0.000 37.414 37.414 4 0 yes 3.688 40 40
1 14 PRO QB 17 no 100.0 11.3 12.306 108.706 96.400 12 8 yes 4.133 106 113
1 14 PRO QD 16 yes 100.0 6.3 6.843 108.954 102.112 12 7 yes 4.131 120 120
1 15 SER QB 34 no 70.0 4.4 1.559 35.363 33.804 5 1 yes 4.159 49 50
1 16 HIS QB 23 no 60.0 0.5 0.290 63.279 62.989 9 2 yes 3.855 87 87
1 17 LEU QB 12 yes 100.0 12.8 16.698 130.184 113.486 14 7 yes 3.936 137 140
1 17 LEU QD 1 yes 100.0 18.1 38.668 213.684 175.016 31 9 yes 4.034 227 264
1 18 ILE QG 18 yes 90.0 1.4 1.588 112.470 110.882 11 1 yes 4.157 108 110
1 19 LYS QB 13 yes 100.0 4.3 5.507 128.552 123.046 13 1 yes 3.821 120 120
1 19 LYS QD 39 no 70.0 0.0 0.000 15.546 15.546 1 1 yes 4.263 10 10
1 20 VAL QG 4 no 70.0 5.9 9.833 167.636 157.803 19 4 yes 4.181 177 183
1 21 GLY QA 32 no 100.0 13.3 6.985 52.398 45.413 6 2 yes 3.862 53 58
1 22 SER QB 31 no 50.0 1.4 0.809 56.823 56.014 6 2 yes 3.802 60 60
1 24 PHE QB 20 no 90.0 0.0 0.013 103.321 103.308 10 2 yes 4.147 100 100
1 25 GLY QA 36 no 70.0 1.7 0.795 46.508 45.713 5 3 yes 3.969 44 48
1 26 PHE QB 29 no 70.0 1.7 1.272 73.116 71.844 7 4 yes 3.939 70 70
1 27 ARG QB 2 yes 90.0 1.6 3.063 187.293 184.229 25 10 yes 4.203 242 247
1 27 ARG QD 15 no 70.0 2.1 2.304 110.389 108.085 13 6 yes 4.140 107 113
1 28 SER QB 38 no 70.0 26.1 6.568 25.125 18.556 4 2 yes 4.006 38 39
1 29 CYS QB 10 no 60.0 0.7 0.889 119.546 118.656 16 6 yes 4.156 151 158
1 30 CYS QB 9 no 70.0 0.0 0.004 111.306 111.302 16 5 yes 4.038 142 157
1 31 LYS QB 7 no 50.0 0.4 0.569 144.509 143.940 17 10 yes 4.194 161 166
1 31 LYS QG 3 no 50.0 0.1 0.086 170.477 170.392 22 12 yes 4.047 202 212
1 32 TRP QB 8 no 70.0 1.4 1.692 117.430 115.737 16 3 yes 3.791 148 152
1 33 PRO QB 14 no 100.0 11.4 11.578 101.768 90.190 13 3 yes 3.724 119 121
1 33 PRO QD 11 no 90.0 5.5 6.049 110.780 104.731 15 5 yes 4.059 140 144
1 34 TRP QB 33 yes 100.0 9.0 3.835 42.425 38.590 5 1 yes 3.639 50 50
1 35 ASN QB 22 no 50.0 2.7 1.990 74.325 72.335 10 6 yes 3.830 97 97
1 35 ASN QD 30 no 50.0 0.0 0.011 54.030 54.019 7 6 yes 4.275 64 65
stop_
save_
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