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 |
|
|
586202 |
2msx   |
25139 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 106.892
_Stereo_assign_list.Total_e_high_states 275.420
_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 8 PHE QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QD 22 no 100.0 97.0 16.087 16.585 0.498 5 2 no 0.000 0 0
1 15 PHE QE 18 yes 100.0 4.3 0.355 8.242 7.887 6 4 yes 1.814 15 26
1 16 VAL QG 39 no 100.0 0.0 0.000 0.984 0.984 4 0 yes 0.879 0 36
1 17 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 9 no 100.0 0.0 0.000 0.059 0.059 8 0 no 0.274 0 0
1 25 ASN QB 15 no 100.0 0.0 0.000 0.185 0.185 6 0 no 0.523 0 2
1 26 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QD 45 no 100.0 86.6 1.348 1.557 0.208 3 0 no 0.730 0 8
1 30 LEU QD 37 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.279 0 0
1 33 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 35 VAL QG 6 no 100.0 0.0 0.000 0.228 0.228 10 0 no 0.463 0 0
1 36 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 71 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.247 0 0
1 37 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.117 0 0
1 43 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QD 69 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.124 0 0
1 51 CYS QB 14 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.306 0 0
1 53 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 31 no 0.0 0.0 0.000 61.966 61.966 4 0 yes 6.811 40 40
1 55 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 56 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.106 0 0
1 58 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 63 GLY QA 63 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.191 0 0
1 67 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QD 13 no 100.0 93.6 18.975 20.276 1.301 7 2 yes 1.473 15 20
1 71 PHE QE 60 no 100.0 100.0 2.094 2.095 0.001 2 0 no 0.130 0 0
1 72 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 76 LEU QD 10 no 100.0 0.0 0.000 0.288 0.288 8 2 no 0.583 0 4
1 77 TYR QD 4 no 100.0 91.8 17.873 19.480 1.607 12 4 yes 1.359 12 38
1 77 TYR QE 12 no 100.0 82.8 2.321 2.803 0.482 7 2 no 0.386 0 0
1 78 GLU QB 41 no 100.0 0.0 0.000 1.008 1.008 4 2 yes 1.076 3 20
1 80 ASN QB 11 no 100.0 0.0 0.000 0.121 0.121 8 4 no 0.390 0 0
1 80 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PHE QD 16 no 100.0 100.0 24.283 24.288 0.005 6 2 no 0.236 0 0
1 82 VAL QG 3 no 100.0 0.0 0.000 0.452 0.452 12 4 yes 0.847 0 18
1 83 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 84 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PHE QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TYR QD 19 no 90.0 58.6 7.856 13.414 5.558 5 0 yes 2.379 24 35
1 94 TYR QE 44 no 90.0 53.4 6.304 11.803 5.498 3 0 yes 2.670 22 22
1 95 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QD 5 no 100.0 0.0 0.000 2.541 2.541 12 8 yes 1.384 24 36
1 99 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 TYR QB 17 no 100.0 99.7 0.867 0.870 0.002 6 4 no 0.000 0 0
1 100 TYR QD 1 no 100.0 97.2 36.855 37.908 1.053 16 4 yes 1.269 3 33
1 100 TYR QE 2 no 100.0 94.6 33.189 35.077 1.888 15 6 yes 1.540 20 20
1 101 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 TYR QD 21 no 55.0 6.6 0.075 1.129 1.054 5 2 yes 1.138 12 19
1 103 TYR QE 20 no 45.0 0.9 0.044 5.179 5.135 5 2 yes 2.261 20 27
1 104 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 23 no 95.0 0.0 0.000 0.038 0.038 4 0 no 0.226 0 0
1 106 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 7 no 85.0 0.0 0.000 6.764 6.764 10 6 yes 2.988 19 45
stop_
save_
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