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 |
|
|
444910 |
2kim   |
16283 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kim
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_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 0.025
_Stereo_assign_list.Total_e_high_states 111.364
_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 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.050 0 0
1 1 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 2 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QE 120 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.090 0 0
1 4 PHE QB 42 no 100.0 100.0 0.489 0.489 0.000 8 2 no 0.000 0 0
1 5 LEU QB 18 no 100.0 100.0 0.931 0.931 0.000 14 5 no 0.000 0 0
1 5 LEU QD 12 no 100.0 100.0 4.439 4.439 0.000 19 7 no 0.020 0 0
1 6 VAL QG 10 no 100.0 100.0 13.561 13.562 0.001 23 8 no 0.090 0 0
1 7 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.018 0 0
1 7 GLN QE 52 no 100.0 100.0 0.111 0.111 0.000 7 4 no 0.025 0 0
1 7 GLN QG 20 no 35.0 98.6 0.007 0.007 0.000 12 2 no 0.040 0 0
1 8 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 VAL QG 8 no 100.0 100.0 5.571 5.571 0.000 26 0 no 0.016 0 0
1 12 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 14 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QB 92 no 100.0 99.9 0.731 0.731 0.001 4 0 no 0.110 0 0
1 16 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QB 24 no 100.0 99.7 0.025 0.025 0.000 12 4 no 0.039 0 0
1 19 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.056 0 0
1 19 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 7 no 100.0 100.0 11.880 11.880 0.000 31 9 no 0.050 0 0
1 21 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 GLY QA 72 no 100.0 100.0 0.354 0.354 0.000 5 0 no 0.000 0 0
1 26 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 29 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 39 VAL QG 3 no 100.0 100.0 8.422 8.422 0.000 36 1 no 0.014 0 0
1 41 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 43 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LEU QD 1 no 100.0 100.0 6.956 6.957 0.001 38 9 no 0.058 0 0
1 45 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 46 LEU QB 19 no 100.0 100.0 0.066 0.066 0.000 14 6 no 0.025 0 0
1 46 LEU QD 2 no 100.0 100.0 7.036 7.037 0.001 38 18 no 0.057 0 0
1 47 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 PRO QG 115 no 95.0 100.0 1.084 1.085 0.000 2 0 no 0.044 0 0
1 48 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 52 LEU QD 6 no 100.0 100.0 4.429 4.431 0.002 32 11 no 0.077 0 0
1 53 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.077 0 0
1 53 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.043 0 0
1 56 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 56 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 5 no 100.0 100.0 4.471 4.471 0.000 33 5 no 0.004 0 0
1 58 ILE QG 22 no 100.0 99.9 1.746 1.747 0.001 12 3 no 0.079 0 0
1 59 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ASN QD 69 no 80.0 99.3 0.161 0.162 0.001 6 3 no 0.079 0 0
1 61 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QB 40 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 63 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 64 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 LEU QD 14 no 100.0 99.9 0.435 0.436 0.000 16 6 no 0.055 0 0
1 67 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 71 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QD 13 no 95.0 100.0 4.574 4.575 0.001 18 4 no 0.086 0 0
1 72 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 74 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 75 LYS QE 93 no 0.0 0.0 0.000 0.005 0.005 4 2 no 0.159 0 0
1 75 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 76 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 77 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 77 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.038 0 0
1 78 LEU QD 9 no 100.0 100.0 2.835 2.835 0.000 25 4 no 0.059 0 0
1 79 GLU QB 37 no 100.0 100.0 0.642 0.642 0.000 8 1 no 0.000 0 0
1 79 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.081 0 0
1 81 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 84 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 85 VAL QG 4 no 100.0 100.0 23.475 23.478 0.003 36 9 no 0.100 0 0
1 86 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 88 ILE QG 51 no 100.0 100.0 0.074 0.074 0.000 7 0 no 0.000 0 0
1 89 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 90 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 90 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 93 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 93 LEU QD 11 no 100.0 100.0 3.628 3.629 0.001 20 5 no 0.060 0 0
1 94 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 TYR QB 15 no 100.0 100.0 0.378 0.378 0.000 14 3 no 0.000 0 0
1 97 LYS QB 38 no 100.0 100.0 0.944 0.944 0.000 8 2 no 0.000 0 0
1 97 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 97 LYS QG 17 no 100.0 100.0 1.124 1.125 0.000 14 5 no 0.057 0 0
1 98 TRP QB 23 no 85.0 100.0 0.097 0.097 0.000 12 4 no 0.000 0 0
1 99 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QD 50 no 100.0 99.9 0.662 0.662 0.001 7 0 no 0.057 0 0
1 101 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 102 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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