NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382217 |
1je3   |
5059 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1je3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 18.6
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 24.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.613
_Stereo_assign_list.Total_e_high_states 65.645
_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 27 ASP QB 36 no 65.0 3.2 0.026 0.792 0.766 4 0 yes 1.663 7 8
1 28 TYR QB 35 yes 95.0 100.0 0.157 0.157 0.000 4 0 no 0.017 0 0
1 29 ARG QB 45 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ARG QG 61 no 20.0 100.0 0.004 0.004 0.000 2 0 no 0.005 0 0
1 30 LEU QB 50 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.007 0 0
1 30 LEU QD 5 yes 100.0 99.9 7.308 7.313 0.006 9 4 no 0.078 0 0
1 32 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 MET QG 47 yes 95.0 88.5 0.110 0.124 0.014 3 1 no 0.534 0 1
1 33 VAL QG 11 no 65.0 70.7 0.016 0.023 0.007 6 0 no 0.188 0 0
1 34 GLY QA 4 no 100.0 89.1 3.839 4.311 0.472 9 1 no 0.321 0 0
1 35 GLU QB 34 yes 90.0 99.6 1.361 1.367 0.006 4 0 no 0.335 0 0
1 35 GLU QG 15 no 100.0 91.6 0.938 1.024 0.086 6 1 no 0.849 0 2
1 36 PRO QD 49 no 50.0 47.1 0.038 0.080 0.042 3 2 no 0.849 0 2
1 36 PRO QG 62 no 65.0 100.0 0.020 0.020 0.000 2 1 no 0.000 0 0
1 42 VAL QG 44 no 65.0 54.8 0.206 0.377 0.171 3 0 no 0.723 0 7
1 45 LEU QB 7 no 60.0 72.3 0.259 0.359 0.099 8 1 yes 1.163 2 3
1 45 LEU QD 14 no 65.0 42.3 2.083 4.925 2.842 6 1 yes 2.218 15 16
1 46 GLU QB 16 yes 80.0 52.3 0.139 0.265 0.126 6 2 no 0.000 0 0
1 46 GLU QG 39 no 90.0 42.5 0.070 0.164 0.094 4 1 no 0.976 0 2
1 48 MET QB 46 no 55.0 76.2 0.435 0.571 0.136 3 1 no 0.000 0 0
1 48 MET QG 59 no 45.0 20.8 0.052 0.249 0.197 2 0 yes 1.217 2 4
1 51 LEU QB 58 no 60.0 61.0 0.082 0.135 0.053 2 0 no 0.641 0 2
1 52 LYS QB 33 no 85.0 85.2 0.759 0.891 0.132 4 0 no 0.993 0 3
1 52 LYS QG 57 no 85.0 0.4 0.000 0.087 0.087 2 0 yes 1.010 1 1
1 54 GLY QA 24 no 65.0 100.0 0.368 0.368 0.000 5 0 no 0.022 0 0
1 55 GLU QB 23 no 70.0 71.8 0.449 0.625 0.177 5 0 no 0.990 0 5
1 55 GLU QG 25 no 60.0 53.6 0.479 0.892 0.414 5 1 yes 1.636 2 15
1 57 LEU QB 6 no 75.0 30.0 0.158 0.526 0.368 8 1 no 0.815 0 7
1 57 LEU QD 2 yes 100.0 99.9 9.262 9.269 0.007 11 0 no 0.130 0 0
1 58 GLU QB 32 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.123 0 0
1 58 GLU QG 22 yes 95.0 98.1 2.171 2.213 0.042 5 0 no 0.800 0 1
1 59 VAL QG 43 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.368 0 0
1 60 VAL QG 56 no 50.0 51.5 0.257 0.500 0.243 2 0 yes 1.638 3 8
1 61 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 ASP QB 31 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.095 0 0
1 63 CYS QB 42 no 30.0 70.8 0.035 0.050 0.014 3 0 no 0.443 0 0
1 64 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 PRO QD 48 no 85.0 90.3 0.011 0.013 0.001 3 2 no 0.502 0 1
1 64 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 SER QB 55 no 60.0 27.1 0.128 0.474 0.346 2 0 yes 1.206 6 9
1 68 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 38 yes 90.0 99.5 3.244 3.261 0.017 4 1 no 0.534 0 1
1 72 LEU QB 13 yes 90.0 98.0 1.914 1.954 0.039 6 1 no 0.497 0 0
1 72 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 ASP QB 21 no 100.0 100.0 0.140 0.140 0.000 5 0 no 0.000 0 0
1 75 ARG QB 20 yes 75.0 30.3 0.260 0.858 0.598 5 0 yes 1.654 5 8
1 75 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 ASN QB 37 no 95.0 100.0 1.621 1.621 0.000 4 1 no 0.015 0 0
1 77 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 GLY QA 9 yes 95.0 94.3 0.661 0.701 0.040 7 0 no 0.883 0 1
1 79 TYR QB 3 no 75.0 67.2 1.550 2.307 0.758 9 0 yes 1.462 9 10
1 82 LEU QB 12 no 100.0 100.0 0.146 0.146 0.000 6 1 no 0.000 0 0
1 82 LEU QD 1 no 100.0 100.0 5.854 5.855 0.000 13 1 no 0.016 0 0
1 83 ASP QB 53 no 95.0 99.9 0.044 0.044 0.000 2 0 no 0.501 0 1
1 84 ILE QG 10 no 60.0 24.2 0.185 0.766 0.581 6 0 yes 0.804 0 35
1 85 GLN QB 30 no 70.0 98.0 0.483 0.492 0.010 4 0 yes 1.197 6 10
1 85 GLN QG 52 no 95.0 20.3 0.001 0.003 0.002 2 0 no 0.221 0 0
1 86 GLN QB 41 yes 90.0 77.2 0.276 0.357 0.081 3 0 yes 1.275 1 1
1 86 GLN QG 51 no 30.0 41.9 0.032 0.076 0.044 2 0 no 0.522 0 1
1 92 ARG QB 29 no 90.0 100.0 0.080 0.080 0.000 4 0 no 0.600 0 4
1 92 ARG QD 64 no 65.0 56.1 0.303 0.541 0.237 1 0 yes 1.191 2 5
1 92 ARG QG 8 no 35.0 22.1 0.218 0.990 0.772 7 0 yes 1.704 6 17
1 93 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 94 LEU QD 18 no 100.0 100.0 4.922 4.922 0.001 5 0 no 0.044 0 0
1 95 ILE QG 63 yes 95.0 51.9 0.389 0.749 0.360 2 2 no 0.733 0 2
1 96 GLN QB 27 no 100.0 100.0 0.066 0.066 0.000 4 0 no 0.247 0 0
1 96 GLN QG 40 no 50.0 1.4 0.014 0.990 0.977 3 0 yes 1.710 9 10
1 97 LYS QB 17 no 85.0 95.2 0.061 0.064 0.003 5 0 no 0.549 0 1
1 97 LYS QG 26 no 50.0 70.0 0.334 0.477 0.143 4 0 yes 1.274 1 2
stop_
save_
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