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 |
|
|
623551 |
5mn3   |
34076 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mn3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.441
_Stereo_assign_list.Total_e_high_states 98.218
_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 6 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 8 GLY QA 64 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.336 0 0
1 15 CYS QB 9 no 100.0 97.9 1.464 1.496 0.032 12 0 no 0.318 0 0
1 16 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QE 21 no 100.0 97.2 1.467 1.509 0.042 9 0 no 0.292 0 0
1 17 GLN QG 8 no 100.0 98.0 0.509 0.519 0.010 13 0 no 0.172 0 0
1 19 PRO QB 40 no 100.0 99.5 1.082 1.088 0.006 6 0 no 0.113 0 0
1 19 PRO QD 70 no 100.0 99.8 0.526 0.527 0.001 3 0 no 0.113 0 0
1 20 CYS QB 84 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.142 0 0
1 21 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 27 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 28 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QB 44 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.128 0 0
1 29 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 30 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 31 ASP QB 39 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.200 0 0
1 32 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 33 ARG QD 58 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.354 0 0
1 34 CYS QB 13 no 100.0 99.6 3.676 3.693 0.017 11 0 no 0.217 0 0
1 35 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QE 80 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.179 0 0
1 35 GLN QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 36 SER QB 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.118 0 0
1 37 CYS QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.139 0 0
1 38 LYS QB 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.189 0 0
1 38 LYS QD 79 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.228 0 0
1 38 LYS QG 56 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.254 0 0
1 39 TYR QB 34 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.228 0 0
1 45 ASP QB 67 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.113 0 0
1 46 VAL QG 1 no 100.0 99.9 40.064 40.087 0.023 39 13 no 0.257 0 0
1 47 CYS QB 7 no 100.0 99.5 0.718 0.722 0.004 13 0 no 0.139 0 0
1 48 LYS QB 19 no 100.0 100.0 1.399 1.399 0.000 10 2 no 0.000 0 0
1 48 LYS QE 6 no 0.0 0.0 0.000 0.017 0.017 14 6 no 0.231 0 0
1 48 LYS QG 25 no 100.0 0.0 0.000 0.013 0.013 8 4 no 0.297 0 0
1 49 GLN QB 18 no 100.0 99.9 2.493 2.496 0.003 10 2 no 0.161 0 0
1 49 GLN QE 66 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.133 0 0
1 49 GLN QG 17 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.133 0 0
1 51 PRO QB 28 no 100.0 99.8 0.986 0.988 0.002 7 1 no 0.085 0 0
1 51 PRO QD 69 no 100.0 95.7 0.312 0.326 0.014 3 0 no 0.262 0 0
1 52 CYS QB 11 no 100.0 99.1 1.182 1.192 0.010 12 3 no 0.160 0 0
1 53 GLY QA 20 no 100.0 98.7 1.335 1.353 0.018 10 3 no 0.257 0 0
1 57 SER QB 43 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.110 0 0
1 60 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 CYS QB 32 no 100.0 100.0 0.880 0.880 0.000 6 0 no 0.000 0 0
1 64 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 CYS QB 12 no 100.0 99.8 3.494 3.502 0.008 11 0 no 0.211 0 0
1 66 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.198 0 0
1 67 CYS QB 31 no 100.0 100.0 2.314 2.314 0.000 6 0 no 0.007 0 0
1 70 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 CYS QB 3 no 100.0 99.6 3.921 3.938 0.017 19 5 no 0.287 0 0
1 75 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 75 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.164 0 0
1 76 CYS QB 2 no 100.0 99.9 6.924 6.932 0.008 23 2 no 0.163 0 0
1 80 SER QB 23 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0
1 81 CYS QB 30 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.223 0 0
1 82 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QG 50 no 0.0 0.0 0.000 0.014 0.014 4 0 no 0.265 0 0
1 83 CYS QB 29 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.233 0 0
1 84 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 85 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLY QA 73 no 100.0 99.6 0.652 0.655 0.003 2 0 no 0.113 0 0
1 87 CYS QB 16 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.108 0 0
1 89 GLY QA 14 no 100.0 99.7 1.328 1.332 0.004 11 6 no 0.170 0 0
1 90 PRO QB 15 no 100.0 99.5 1.099 1.104 0.005 10 0 no 0.161 0 0
1 90 PRO QD 24 no 100.0 99.6 1.635 1.642 0.007 8 4 no 0.287 0 0
1 90 PRO QG 27 no 100.0 99.8 3.869 3.876 0.007 7 1 no 0.128 0 0
1 91 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 96 ASP QB 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 97 ARG QD 22 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.220 0 0
1 98 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 CYS QB 4 no 100.0 99.3 2.434 2.450 0.016 14 4 no 0.224 0 0
1 101 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QB 26 no 100.0 99.8 6.397 6.408 0.011 7 0 no 0.206 0 0
1 102 LYS QD 10 no 100.0 99.6 3.339 3.352 0.014 12 1 no 0.245 0 0
1 102 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 LYS QG 5 no 100.0 100.0 2.277 2.277 0.000 14 5 no 0.004 0 0
stop_
save_
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