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 |
|
|
569106 |
2md7   |
19472 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2md7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 18.3
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 14.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.455
_Stereo_assign_list.Total_e_high_states 42.583
_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 1 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 3 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 5 MET QB 51 no 60.0 94.2 0.027 0.028 0.002 4 1 no 0.174 0 0
1 5 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 6 ARG QB 61 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 7 ASN QB 18 yes 100.0 98.6 0.115 0.116 0.002 11 4 no 0.178 0 0
1 7 ASN QD 32 no 30.0 85.8 0.189 0.221 0.031 8 5 no 0.793 0 1
1 8 LEU QB 24 no 20.0 82.0 0.533 0.650 0.117 10 6 yes 1.498 1 1
1 8 LEU QD 23 yes 85.0 72.8 0.177 0.244 0.066 10 5 no 0.769 0 2
1 9 ASP QB 57 no 55.0 100.0 0.264 0.264 0.000 3 0 no 0.000 0 0
1 10 GLU QB 58 no 15.0 10.9 0.004 0.035 0.031 3 1 no 0.793 0 1
1 10 GLU QG 69 no 30.0 100.0 0.048 0.048 0.000 1 0 no 0.000 0 0
1 11 CYS QB 10 no 75.0 78.3 0.005 0.006 0.001 14 3 no 0.000 0 0
1 12 GLU QB 45 yes 85.0 55.5 0.426 0.768 0.342 5 1 no 0.855 0 6
1 13 VAL QG 2 no 90.0 78.6 9.281 11.807 2.525 32 10 yes 1.914 10 21
1 14 CYS QB 28 no 100.0 100.0 0.470 0.470 0.000 9 3 no 0.000 0 0
1 15 ARG QB 68 no 60.0 18.4 0.042 0.227 0.185 1 0 no 0.756 0 9
1 15 ARG QG 33 no 15.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 16 ASP QB 12 yes 85.0 99.8 0.661 0.662 0.002 13 1 no 0.093 0 0
1 17 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 GLY QA 27 yes 100.0 68.4 1.138 1.665 0.527 9 3 no 0.293 0 0
1 19 GLU QB 14 no 100.0 95.0 0.675 0.710 0.036 11 0 no 0.671 0 1
1 20 LEU QB 4 no 100.0 94.4 1.632 1.729 0.096 18 7 no 0.736 0 2
1 20 LEU QD 1 no 95.0 92.3 5.975 6.476 0.501 35 11 yes 1.393 1 6
1 21 PHE QB 16 no 100.0 100.0 0.084 0.084 0.000 11 1 no 0.000 0 0
1 22 CYS QB 5 yes 95.0 91.6 0.712 0.777 0.065 16 4 no 0.828 0 2
1 23 CYS QB 39 no 60.0 100.0 0.082 0.082 0.000 6 0 no 0.000 0 0
1 24 ASP QB 55 no 75.0 90.0 0.011 0.012 0.001 3 0 no 0.355 0 0
1 26 CYS QB 11 no 100.0 94.8 0.630 0.664 0.034 14 4 no 0.828 0 1
1 27 SER QB 50 yes 80.0 92.0 0.229 0.249 0.020 4 1 no 0.550 0 1
1 28 ARG QG 67 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 29 VAL QG 8 yes 100.0 100.0 0.755 0.755 0.000 15 0 no 0.000 0 0
1 30 PHE QB 17 no 15.0 100.0 0.001 0.001 0.000 11 2 no 0.000 0 0
1 31 HIS QB 15 no 100.0 100.0 0.457 0.457 0.000 11 1 no 0.000 0 0
1 32 GLU QB 22 no 95.0 94.8 0.359 0.379 0.020 10 0 no 0.627 0 1
1 32 GLU QG 49 no 5.0 81.5 0.089 0.109 0.020 4 0 no 0.437 0 0
1 33 ASP QB 26 no 70.0 78.5 0.241 0.307 0.066 9 1 yes 0.640 0 14
1 34 CYS QB 3 yes 100.0 89.8 2.017 2.245 0.228 20 6 yes 1.011 1 2
1 35 HIS QB 6 no 100.0 100.0 0.842 0.842 0.000 16 5 no 0.000 0 0
1 36 ILE QG 9 yes 100.0 88.3 0.377 0.427 0.050 14 1 no 0.715 0 1
1 37 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 38 PRO QB 42 no 100.0 100.0 0.007 0.007 0.000 6 4 no 0.140 0 0
1 38 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 38 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 39 VAL QG 21 no 65.0 48.3 3.469 7.190 3.721 10 0 yes 4.471 13 25
1 40 GLU QG 60 no 80.0 68.7 0.051 0.074 0.023 2 0 no 0.731 0 3
1 42 GLU QG 66 no 75.0 49.7 0.014 0.029 0.014 1 0 no 0.643 0 1
1 43 ARG QB 40 no 75.0 41.7 0.056 0.134 0.078 6 1 no 0.945 0 3
1 43 ARG QG 38 yes 85.0 45.5 0.210 0.461 0.251 6 0 yes 1.584 2 3
1 45 PRO QB 29 no 100.0 99.9 0.078 0.078 0.000 9 5 yes 1.222 1 1
1 45 PRO QD 7 yes 95.0 77.3 0.156 0.203 0.046 16 7 no 0.586 0 1
1 45 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 46 TRP QB 37 no 95.0 95.9 0.014 0.015 0.001 6 0 no 0.109 0 0
1 47 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 47 ASN QD 41 no 5.0 99.9 0.006 0.006 0.000 6 4 no 0.011 0 0
1 48 CYS QB 20 no 100.0 100.0 0.066 0.066 0.000 10 0 no 0.504 0 1
1 49 ILE QG 25 no 100.0 100.0 0.094 0.094 0.000 9 1 no 0.000 0 0
1 50 PHE QB 19 no 45.0 82.4 0.028 0.034 0.006 10 0 no 0.290 0 0
1 51 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 MET QG 59 no 95.0 52.7 0.007 0.014 0.006 2 0 no 0.521 0 1
1 54 LYS QB 31 yes 75.0 53.5 0.162 0.302 0.141 8 3 yes 1.141 1 4
1 54 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LYS QE 52 no 80.0 61.2 0.093 0.152 0.059 4 4 no 0.282 0 0
1 54 LYS QG 34 no 80.0 23.4 0.038 0.161 0.123 7 4 yes 1.030 1 7
1 55 GLU QB 36 no 70.0 61.5 0.028 0.046 0.018 6 0 no 0.269 0 0
1 55 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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