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 |
|
|
533920 |
2l02   |
17026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l02
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.659
_Stereo_assign_list.Total_e_high_states 87.927
_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 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 3 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 4 no 100.0 99.7 9.907 9.936 0.029 32 5 no 0.233 0 0
1 7 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
1 12 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 13 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 12 no 100.0 99.6 7.261 7.292 0.030 25 4 no 0.319 0 0
1 18 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 26 PRO QG 49 no 100.0 99.4 0.731 0.736 0.004 6 3 no 0.216 0 0
1 27 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 28 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 LEU QD 15 no 100.0 98.4 5.014 5.095 0.081 18 2 no 0.321 0 0
1 30 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 6 no 100.0 99.9 4.134 4.138 0.004 29 1 no 0.214 0 0
1 33 ASN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LEU QB 77 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.145 0 0
1 34 LEU QD 2 no 100.0 100.0 2.753 2.753 0.000 38 9 no 0.037 0 0
1 36 VAL QG 10 no 100.0 99.8 4.140 4.149 0.009 27 5 no 0.310 0 0
1 37 GLU QB 29 no 100.0 100.0 0.192 0.192 0.000 8 0 no 0.000 0 0
1 37 GLU QG 30 no 100.0 0.0 0.000 0.011 0.011 8 2 no 0.310 0 0
1 38 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LEU QD 18 no 100.0 98.1 2.714 2.768 0.054 17 3 no 0.397 0 0
1 43 VAL QG 22 no 100.0 100.0 0.595 0.595 0.000 10 0 no 0.000 0 0
1 44 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 TRP QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 8 no 100.0 97.7 1.006 1.030 0.024 27 0 no 0.224 0 0
1 48 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 28 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.194 0 0
1 50 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 VAL QG 14 no 100.0 100.0 3.718 3.718 0.000 22 0 no 0.000 0 0
1 54 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 58 ASN QB 34 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.154 0 0
1 58 ASN QD 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 60 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.154 0 0
1 61 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 62 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 62 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TYR QB 73 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.182 0 0
1 65 ASN QD 51 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.101 0 0
1 66 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.223 0 0
1 71 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
2 3 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 VAL QG 3 no 100.0 99.8 9.518 9.541 0.024 32 5 no 0.206 0 0
2 7 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 9 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
2 12 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 12 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 13 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 LEU QD 11 no 100.0 99.6 7.156 7.183 0.027 25 4 no 0.268 0 0
2 18 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
2 26 PRO QG 48 no 100.0 99.7 0.791 0.794 0.003 6 3 no 0.188 0 0
2 27 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 LEU QB 19 no 95.0 98.1 0.082 0.083 0.002 13 3 no 0.821 0 2
2 28 LEU QD 16 no 100.0 98.0 4.541 4.633 0.092 18 3 no 0.450 0 0
2 30 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 31 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 VAL QG 5 no 100.0 100.0 4.729 4.731 0.002 29 1 no 0.182 0 0
2 33 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 34 LEU QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
2 34 LEU QD 1 no 100.0 100.0 2.698 2.699 0.000 38 9 no 0.062 0 0
2 36 VAL QG 9 no 100.0 99.5 4.605 4.628 0.023 27 5 no 0.346 0 0
2 37 GLU QB 27 no 100.0 99.9 0.175 0.175 0.000 8 0 no 0.067 0 0
2 37 GLU QG 20 no 85.0 79.9 0.410 0.513 0.103 11 2 yes 1.024 1 2
2 38 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 41 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 41 LEU QD 17 no 100.0 97.8 2.965 3.033 0.068 18 4 no 0.414 0 0
2 43 VAL QG 21 no 95.0 100.0 0.629 0.629 0.000 10 0 no 0.011 0 0
2 44 GLY QA 25 no 100.0 100.0 0.557 0.557 0.000 9 3 no 0.071 0 0
2 45 TRP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 LEU QD 7 no 100.0 97.6 1.225 1.254 0.030 27 0 no 0.254 0 0
2 48 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
2 50 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 51 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 52 VAL QG 13 no 100.0 100.0 4.280 4.280 0.000 22 0 no 0.000 0 0
2 54 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 GLU QB 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0
2 56 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 57 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 58 ASN QB 32 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.150 0 0
2 58 ASN QD 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
2 59 GLY QA 98 no 80.0 99.8 0.745 0.746 0.001 2 0 no 0.167 0 0
2 60 LEU QD 31 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.150 0 0
2 61 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
2 63 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 TYR QB 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
2 65 ASN QD 50 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.196 0 0
2 66 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 69 PHE QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.132 0 0
2 71 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 72 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 75 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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