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 |
|
|
594871 |
2n2t   |
25611 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_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 0.063
_Stereo_assign_list.Total_e_high_states 24.251
_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 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 GLN QB 51 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.154 0 0
1 3 GLN QE 10 no 35.0 97.7 0.025 0.025 0.001 19 12 no 0.107 0 0
1 3 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 4 TRP QB 16 no 100.0 99.6 0.159 0.159 0.001 16 0 no 0.097 0 0
1 5 GLN QB 15 no 95.0 99.8 1.010 1.011 0.002 17 7 no 0.126 0 0
1 5 GLN QE 5 no 35.0 96.2 0.025 0.026 0.001 23 13 no 0.110 0 0
1 5 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 6 ILE QG 50 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.139 0 0
1 7 LYS QB 4 no 100.0 99.8 0.860 0.862 0.002 23 8 no 0.161 0 0
1 7 LYS QD 22 no 100.0 99.7 0.984 0.987 0.003 15 8 no 0.161 0 0
1 7 LYS QE 36 no 100.0 0.0 0.000 0.003 0.003 12 10 no 0.181 0 0
1 7 LYS QG 12 no 100.0 99.9 1.850 1.851 0.001 18 7 no 0.073 0 0
1 8 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 9 TYR QB 40 no 35.0 98.7 0.098 0.099 0.001 11 6 no 0.083 0 0
1 11 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 54 no 90.0 100.0 1.399 1.400 0.001 9 5 no 0.062 0 0
1 12 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 39 no 100.0 99.8 1.052 1.054 0.002 11 4 no 0.159 0 0
1 15 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 31 no 30.0 99.8 0.097 0.097 0.000 12 2 no 0.051 0 0
1 17 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 18 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 19 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LEU QD 1 no 100.0 99.9 2.725 2.727 0.002 53 16 no 0.110 0 0
1 20 ILE QG 11 no 80.0 99.5 0.351 0.353 0.002 18 2 no 0.142 0 0
1 21 GLU QB 79 no 100.0 100.0 0.044 0.044 0.000 6 0 no 0.000 0 0
1 21 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ARG QB 44 no 85.0 100.0 0.507 0.507 0.000 10 3 no 0.000 0 0
1 22 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LEU QB 3 no 85.0 99.8 0.254 0.255 0.001 24 8 no 0.090 0 0
1 23 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.032 0 0
1 24 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 27 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.039 0 0
1 31 GLN QB 38 no 100.0 99.7 0.423 0.424 0.001 11 3 no 0.097 0 0
1 31 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 6 no 95.0 100.0 0.083 0.083 0.000 22 4 no 0.012 0 0
1 34 GLU QB 13 no 80.0 99.9 0.484 0.485 0.000 17 4 no 0.090 0 0
1 34 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 37 ARG QB 14 no 80.0 98.2 0.137 0.139 0.002 17 5 no 0.134 0 0
1 37 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.062 0 0
1 37 ARG QG 35 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.105 0 0
1 38 ASN QB 34 no 100.0 100.0 0.301 0.301 0.000 12 5 no 0.025 0 0
1 38 ASN QD 9 no 100.0 98.7 0.397 0.402 0.005 19 12 no 0.134 0 0
1 39 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 40 ARG QG 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 41 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 42 GLN QE 29 no 25.0 96.5 0.037 0.038 0.001 13 10 no 0.094 0 0
1 42 GLN QG 17 no 95.0 100.0 0.325 0.326 0.000 16 3 no 0.017 0 0
1 43 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.016 0 0
1 45 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 46 ARG QB 19 no 25.0 100.0 0.051 0.051 0.000 16 5 no 0.000 0 0
1 46 ARG QD 52 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.107 0 0
1 46 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 47 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.117 0 0
1 50 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 51 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 ASN QD 66 no 20.0 100.0 0.003 0.003 0.000 8 2 no 0.000 0 0
1 52 GLU QB 68 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.117 0 0
1 52 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
1 54 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 55 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 55 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0
1 57 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 58 GLU QB 62 no 100.0 100.0 0.647 0.647 0.000 8 1 no 0.000 0 0
1 58 GLU QG 37 no 100.0 99.9 0.603 0.604 0.001 11 1 no 0.105 0 0
1 59 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 2 no 100.0 100.0 3.466 3.466 0.000 33 8 no 0.054 0 0
1 61 ARG QB 23 no 100.0 98.9 1.227 1.241 0.014 14 2 no 0.257 0 0
1 61 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 63 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.068 0 0
1 64 VAL QG 55 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.131 0 0
1 65 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QG 53 no 100.0 100.0 1.993 1.994 0.000 9 4 no 0.072 0 0
1 66 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.072 0 0
1 68 ARG QB 20 no 100.0 99.9 1.323 1.324 0.001 16 7 no 0.083 0 0
1 68 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 ARG QG 24 no 100.0 99.9 1.249 1.251 0.002 14 3 no 0.102 0 0
1 69 VAL QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 70 ARG QD 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.127 0 0
1 70 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 27 no 0.0 0.0 0.000 0.001 0.001 14 8 no 0.139 0 0
1 73 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.067 0 0
1 76 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 78 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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