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 |
|
|
615407 |
5ml1   |
34072 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ml1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.673
_Stereo_assign_list.Total_e_high_states 81.272
_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 5 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 21 no 100.0 99.6 3.557 3.572 0.015 11 3 no 0.386 0 0
1 7 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLY QA 12 no 100.0 99.3 1.596 1.608 0.012 12 0 no 0.255 0 0
1 11 CYS QB 8 no 100.0 100.0 2.692 2.693 0.001 13 0 no 0.080 0 0
1 13 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 6 no 0.0 0.0 0.000 0.004 0.004 14 8 no 0.179 0 0
1 15 CYS QB 22 no 100.0 99.9 1.700 1.702 0.002 10 0 no 0.154 0 0
1 16 LYS QB 34 no 100.0 100.0 1.056 1.056 0.000 7 0 no 0.000 0 0
1 16 LYS QG 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 17 GLN QB 20 no 100.0 100.0 2.931 2.931 0.000 11 1 no 0.029 0 0
1 17 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 GLN QG 7 no 100.0 100.0 5.265 5.265 0.000 13 0 no 0.035 0 0
1 19 PRO QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 19 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 25 no 95.0 99.4 0.076 0.076 0.000 10 2 no 0.075 0 0
1 21 GLY QA 19 no 100.0 95.6 1.116 1.167 0.052 11 1 no 0.302 0 0
1 22 CYS QB 11 no 100.0 99.9 2.323 2.324 0.002 12 0 no 0.123 0 0
1 25 SER QB 73 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.179 0 0
1 26 GLY QA 48 no 100.0 100.0 1.911 1.912 0.001 5 0 no 0.101 0 0
1 27 CYS QB 47 no 100.0 99.5 0.419 0.421 0.002 5 0 no 0.149 0 0
1 28 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 28 ASN QD 46 no 100.0 99.5 3.233 3.249 0.016 5 0 no 0.268 0 0
1 29 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.082 0 0
1 31 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 32 ASP QB 40 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.176 0 0
1 33 CYS QB 17 no 100.0 99.6 1.650 1.657 0.007 11 0 no 0.165 0 0
1 34 LYS QB 14 no 100.0 99.9 5.237 5.242 0.005 12 2 no 0.131 0 0
1 34 LYS QE 67 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.228 0 0
1 34 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 CYS QB 18 no 100.0 99.8 1.538 1.540 0.002 11 1 no 0.110 0 0
1 36 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLN QG 88 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 37 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.028 0 0
1 38 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 39 LYS QD 39 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.288 0 0
1 40 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 41 GLY QA 45 no 100.0 100.0 0.405 0.405 0.000 5 0 no 0.034 0 0
1 43 GLY QA 2 no 100.0 97.5 0.918 0.941 0.023 18 6 no 0.240 0 0
1 44 CYS QB 29 no 100.0 99.9 5.315 5.321 0.006 9 1 no 0.278 0 0
1 48 CYS QB 32 no 100.0 100.0 0.673 0.673 0.000 8 1 no 0.046 0 0
1 49 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 49 LYS QD 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.164 0 0
1 50 GLN QE 5 no 100.0 98.1 3.121 3.183 0.062 14 2 no 0.361 0 0
1 50 GLN QG 38 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.231 0 0
1 52 PRO QB 35 no 100.0 100.0 0.663 0.663 0.000 7 1 no 0.034 0 0
1 52 PRO QD 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 52 PRO QG 84 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.099 0 0
1 53 CYS QB 23 no 100.0 95.3 0.713 0.748 0.035 10 1 no 0.242 0 0
1 54 GLY QA 9 no 100.0 99.9 2.934 2.937 0.002 13 2 no 0.106 0 0
1 59 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 61 CYS QB 43 no 100.0 100.0 1.217 1.217 0.000 6 1 no 0.031 0 0
1 62 LYS QB 3 no 100.0 99.1 3.996 4.031 0.035 15 3 no 0.290 0 0
1 62 LYS QG 1 no 100.0 99.5 2.833 2.848 0.015 18 4 no 0.224 0 0
1 63 GLU QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 64 ASP QB 60 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.253 0 0
1 65 CYS QB 28 no 100.0 99.8 1.806 1.809 0.003 9 0 no 0.112 0 0
1 66 ARG QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 66 ARG QG 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 67 CYS QB 16 no 100.0 99.3 1.801 1.814 0.014 11 0 no 0.240 0 0
1 68 GLN QE 13 no 95.0 91.5 0.255 0.278 0.024 12 1 no 0.327 0 0
1 68 GLN QG 42 no 100.0 99.5 2.524 2.537 0.013 6 1 no 0.192 0 0
1 69 SER QB 59 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0
1 70 CYS QB 10 no 100.0 99.5 2.196 2.206 0.010 12 0 no 0.192 0 0
1 71 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 74 CYS QB 15 no 100.0 99.5 2.742 2.756 0.014 11 0 no 0.253 0 0
1 75 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 76 CYS QB 31 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.151 0 0
1 80 SER QB 30 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.374 0 0
1 81 CYS QB 4 no 100.0 0.0 0.000 0.014 0.014 14 0 no 0.254 0 0
1 83 CYS QB 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.123 0 0
1 84 GLY QA 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 85 LYS QB 33 no 100.0 100.0 1.981 1.981 0.000 7 0 no 0.058 0 0
1 85 LYS QG 27 no 100.0 99.9 1.584 1.586 0.002 9 0 no 0.123 0 0
1 86 GLY QA 58 no 100.0 100.0 0.939 0.939 0.000 4 0 no 0.026 0 0
1 87 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 89 GLY QA 26 no 100.0 99.8 2.681 2.688 0.007 10 4 no 0.160 0 0
1 90 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 90 PRO QD 72 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.095 0 0
1 90 PRO QG 24 no 100.0 99.8 3.002 3.008 0.005 10 2 no 0.141 0 0
1 91 ASP QB 57 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 92 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASP QB 55 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.232 0 0
1 97 ARG QD 54 no 0.0 0.0 0.000 0.024 0.024 4 0 no 0.358 0 0
1 97 ARG QG 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.214 0 0
1 98 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 CYS QB 51 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.454 0 0
1 101 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 102 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QD 49 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.294 0 0
1 102 LYS QG 74 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.664 0 1
stop_
save_
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