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 |
|
|
465608 |
2kwc   |
16835 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.008
_Stereo_assign_list.Total_e_high_states 59.168
_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 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 2 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 3 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 6 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 7 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 11 PHE QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 13 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 19 GLU QB 42 no 100.0 100.0 2.359 2.359 0.000 9 0 no 0.003 0 0
1 19 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 20 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.071 0 0
1 23 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 24 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 26 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 59 no 100.0 100.0 1.450 1.450 0.000 7 0 no 0.013 0 0
1 28 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 32 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 33 CYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 35 LYS QB 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 35 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 37 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 38 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LYS QD 32 no 90.0 99.9 0.517 0.517 0.000 10 0 no 0.051 0 0
1 38 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.060 0 0
1 39 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 ILE QG 9 no 100.0 100.0 0.577 0.577 0.000 18 4 no 0.007 0 0
1 42 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 42 PRO QD 6 no 100.0 100.0 0.906 0.906 0.000 19 4 no 0.004 0 0
1 43 GLU QB 58 no 100.0 100.0 0.573 0.573 0.000 7 0 no 0.019 0 0
1 44 ILE QG 17 no 100.0 100.0 2.375 2.375 0.000 12 0 no 0.005 0 0
1 46 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 48 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 48 LYS QG 74 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0
1 49 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 50 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 51 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 52 PRO QB 73 no 100.0 100.0 2.113 2.113 0.000 6 0 no 0.006 0 0
1 52 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.033 0 0
1 54 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 LEU QD 2 no 100.0 100.0 6.648 6.648 0.000 31 12 no 0.029 0 0
1 57 VAL QG 3 no 100.0 100.0 17.525 17.525 0.000 27 3 no 0.005 0 0
1 58 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 59 GLN QB 43 no 100.0 100.0 1.264 1.264 0.000 9 3 no 0.004 0 0
1 59 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PHE QB 15 no 100.0 100.0 0.271 0.271 0.000 13 2 no 0.024 0 0
1 61 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 64 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QB 30 no 100.0 100.0 1.389 1.389 0.000 10 0 no 0.005 0 0
1 65 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 66 LYS QB 69 no 100.0 100.0 0.701 0.701 0.000 6 0 no 0.007 0 0
1 66 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 67 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 68 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 69 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QB 25 no 100.0 100.0 2.173 2.173 0.000 11 4 no 0.017 0 0
1 70 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 71 PRO QB 66 no 100.0 100.0 3.577 3.577 0.000 6 0 no 0.000 0 0
1 71 PRO QD 19 no 100.0 100.0 0.448 0.448 0.000 12 2 no 0.000 0 0
1 71 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 74 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 76 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 78 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 20 6 no 0.130 0 0
1 81 ASN QB 36 no 100.0 100.0 0.506 0.506 0.000 10 2 no 0.000 0 0
1 81 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 22 no 100.0 100.0 0.237 0.237 0.000 12 5 no 0.018 0 0
1 84 LEU QD 1 no 5.0 0.0 0.000 0.000 0.000 32 20 no 0.013 0 0
1 85 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 4 no 100.0 100.0 1.124 1.124 0.000 22 7 no 0.018 0 0
1 85 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 86 PRO QB 47 no 100.0 100.0 0.573 0.573 0.000 8 0 no 0.005 0 0
1 86 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 86 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 90 LEU QB 11 no 100.0 100.0 1.422 1.422 0.000 17 4 no 0.007 0 0
1 90 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.015 0 0
1 91 MET QB 24 no 100.0 100.0 1.820 1.820 0.000 11 1 no 0.000 0 0
1 91 MET QG 14 no 100.0 100.0 0.428 0.428 0.000 14 2 no 0.006 0 0
1 94 ILE QG 23 no 100.0 100.0 1.074 1.074 0.000 11 1 no 0.002 0 0
1 95 TYR QB 41 no 100.0 100.0 0.431 0.431 0.000 9 0 no 0.000 0 0
1 96 GLN QB 28 no 100.0 100.0 0.656 0.656 0.000 10 0 no 0.007 0 0
1 97 GLU QB 63 no 100.0 100.0 2.272 2.272 0.000 6 0 no 0.004 0 0
1 97 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 98 HIS QB 8 no 100.0 100.0 0.549 0.549 0.000 18 4 no 0.036 0 0
1 99 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 100 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 104 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 105 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.042 0 0
1 106 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 109 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 110 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 111 GLY QA 26 no 100.0 100.0 1.113 1.113 0.000 10 0 no 0.006 0 0
1 112 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 112 GLU QG 61 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 113 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 113 ASN QD 55 no 100.0 100.0 0.889 0.889 0.000 8 4 no 0.003 0 0
1 115 PHE QB 60 no 100.0 100.0 1.203 1.203 0.000 6 0 no 0.002 0 0
stop_
save_
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