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 |
|
|
442129 |
2kc7   |
16064 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kc7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.080
_Stereo_assign_list.Total_e_high_states 141.609
_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 2 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.018 0 0
1 4 LEU QD 4 no 100.0 99.9 4.729 4.734 0.004 45 12 no 0.190 0 0
1 5 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 7 ILE QG 29 no 100.0 100.0 0.316 0.316 0.000 10 0 no 0.042 0 0
1 8 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QE 21 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.020 0 0
1 8 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.059 0 0
1 9 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 9 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 10 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 10 LEU QD 2 no 100.0 100.0 11.740 11.740 0.000 48 16 no 0.047 0 0
1 11 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.056 0 0
1 12 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLN QB 36 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.097 0 0
1 13 GLN QE 17 no 100.0 99.9 1.073 1.074 0.001 17 6 no 0.051 0 0
1 14 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 15 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 17 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASN QB 20 no 100.0 100.0 0.784 0.784 0.000 14 6 no 0.000 0 0
1 18 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.019 0 0
1 20 LEU QB 18 no 100.0 100.0 1.537 1.538 0.001 16 5 no 0.048 0 0
1 20 LEU QD 7 no 100.0 100.0 11.187 11.187 0.000 42 10 no 0.066 0 0
1 21 GLN QE 43 no 100.0 99.9 2.427 2.429 0.002 8 0 no 0.085 0 0
1 21 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0
1 23 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QD 8 no 100.0 100.0 7.385 7.385 0.000 41 10 no 0.056 0 0
1 24 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 16 no 100.0 100.0 1.043 1.043 0.000 17 4 no 0.019 0 0
1 27 LEU QD 6 no 100.0 100.0 13.372 13.372 0.000 42 6 no 0.000 0 0
1 28 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 30 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 31 PRO QB 75 no 95.0 99.9 0.634 0.635 0.001 5 0 no 0.099 0 0
1 31 PRO QD 62 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.124 0 0
1 31 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 38 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QB 22 no 100.0 100.0 2.062 2.062 0.000 13 5 no 0.011 0 0
1 40 LEU QD 3 no 100.0 100.0 17.032 17.034 0.002 48 18 no 0.093 0 0
1 41 MET QB 19 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.066 0 0
1 42 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 43 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 45 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.112 0 0
1 47 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 48 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 12 no 100.0 100.0 4.464 4.464 0.000 27 2 no 0.028 0 0
1 50 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 51 TRP QB 23 no 100.0 100.0 0.453 0.453 0.000 13 8 no 0.023 0 0
1 52 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 52 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 53 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 53 LYS QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 55 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LEU QD 5 no 100.0 100.0 19.366 19.371 0.005 44 16 no 0.121 0 0
1 56 ASN QD 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.057 0 0
1 57 ASN QB 33 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.104 0 0
1 57 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 59 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 59 GLN QE 42 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 59 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 ILE QG 15 no 100.0 100.0 1.352 1.352 0.000 17 4 no 0.000 0 0
1 63 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 LEU QD 10 no 100.0 100.0 16.895 16.896 0.000 37 8 no 0.044 0 0
1 66 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 LEU QB 13 no 100.0 97.3 0.548 0.563 0.015 26 12 no 0.223 0 0
1 71 LEU QD 11 no 100.0 99.9 4.747 4.751 0.004 32 8 no 0.162 0 0
1 72 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
1 72 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
1 72 GLN QG 93 no 100.0 0.0 0.000 0.011 0.011 4 2 no 0.223 0 0
1 74 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 ARG QD 24 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.060 0 0
1 76 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 76 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 77 VAL QG 1 no 100.0 100.0 11.010 11.012 0.001 48 11 no 0.112 0 0
1 78 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 79 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 79 no 100.0 100.0 1.143 1.143 0.000 4 0 no 0.000 0 0
1 81 LEU QD 9 no 100.0 99.9 6.231 6.239 0.008 40 11 no 0.171 0 0
1 84 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.039 0 0
1 87 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QD 38 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.211 0 0
1 91 GLN QB 49 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.126 0 0
1 91 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.061 0 0
1 92 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 92 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 93 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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