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 |
|
|
531864 |
2lp6   |
6173 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lp6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.092
_Stereo_assign_list.Total_e_high_states 105.100
_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 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 4 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 4 LYS QD 35 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.139 0 0
1 4 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 4 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 GLY QA 18 no 100.0 99.9 0.853 0.854 0.001 15 4 no 0.113 0 0
1 6 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 VAL QG 9 no 100.0 100.0 7.327 7.330 0.003 27 7 no 0.107 0 0
1 8 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 LEU QD 16 no 100.0 99.9 1.054 1.054 0.001 19 6 no 0.065 0 0
1 9 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.073 0 0
1 11 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 11 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 14 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 3 no 100.0 99.9 7.801 7.807 0.006 31 6 no 0.175 0 0
1 22 MET QG 25 no 85.0 98.2 0.201 0.205 0.004 11 3 no 0.128 0 0
1 24 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0
1 25 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 26 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 27 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 LEU QD 14 no 100.0 100.0 6.058 6.059 0.001 20 6 no 0.080 0 0
1 28 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 1 no 100.0 100.0 7.956 7.957 0.002 36 13 no 0.089 0 0
1 30 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QB 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.125 0 0
1 32 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 ARG QG 17 no 100.0 99.8 0.612 0.613 0.001 15 3 no 0.168 0 0
1 33 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 34 GLU QB 29 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.089 0 0
1 34 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QB 26 no 15.0 100.0 0.005 0.005 0.000 11 5 no 0.000 0 0
1 38 LEU QD 15 no 100.0 99.8 2.131 2.136 0.005 19 6 no 0.203 0 0
1 39 ILE QG 23 no 100.0 100.0 0.395 0.395 0.000 11 0 no 0.000 0 0
1 40 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 10 no 100.0 100.0 4.728 4.730 0.002 25 8 no 0.083 0 0
1 43 VAL QG 5 no 100.0 100.0 7.978 7.978 0.000 28 4 no 0.000 0 0
1 44 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 LEU QD 12 no 100.0 100.0 15.231 15.235 0.004 21 9 no 0.166 0 0
1 45 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 20 no 75.0 100.0 0.288 0.288 0.000 12 2 no 0.000 0 0
1 46 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.121 0 0
1 47 SER QB 28 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.108 0 0
1 48 PRO QB 126 no 85.0 98.4 0.193 0.196 0.003 1 0 no 0.122 0 0
1 48 PRO QD 33 no 90.0 100.0 0.430 0.430 0.000 8 2 no 0.041 0 0
1 48 PRO QG 84 no 35.0 100.0 0.038 0.038 0.000 3 0 no 0.000 0 0
1 51 LYS QB 55 no 100.0 100.0 1.937 1.938 0.000 5 0 no 0.075 0 0
1 51 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 51 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 52 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QB 19 no 95.0 100.0 0.568 0.568 0.000 14 4 no 0.056 0 0
1 53 LEU QD 4 no 100.0 100.0 6.209 6.211 0.002 29 9 no 0.108 0 0
1 54 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.063 0 0
1 54 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.045 0 0
1 54 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 24 no 100.0 100.0 0.493 0.493 0.000 11 2 no 0.000 0 0
1 56 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 LYS QG 11 no 85.0 100.0 0.273 0.273 0.000 21 7 no 0.000 0 0
1 57 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 7 no 100.0 100.0 7.336 7.337 0.000 28 6 no 0.054 0 0
1 59 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 60 VAL QG 6 no 100.0 99.9 3.105 3.110 0.005 28 5 no 0.184 0 0
1 61 HIS QB 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
1 62 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 64 LYS QB 54 no 100.0 100.0 0.322 0.322 0.000 5 0 no 0.000 0 0
1 64 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 64 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLY QA 32 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.074 0 0
1 67 VAL QG 2 no 100.0 99.9 5.417 5.422 0.005 33 8 no 0.203 0 0
1 68 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.069 0 0
1 70 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 ARG QG 121 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.175 0 0
1 71 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.029 0 0
1 73 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
1 75 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 LEU QD 27 no 100.0 99.9 6.674 6.684 0.010 11 7 no 0.175 0 0
1 76 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.026 0 0
1 76 PRO QG 119 no 0.0 0.0 0.000 0.010 0.010 2 2 no 0.175 0 0
1 78 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LEU QD 13 no 100.0 99.7 0.253 0.254 0.001 20 6 no 0.073 0 0
1 82 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.030 0 0
1 83 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 VAL QG 8 no 100.0 100.0 8.214 8.217 0.003 27 5 no 0.107 0 0
1 85 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 21 no 100.0 99.6 0.368 0.369 0.001 12 3 no 0.121 0 0
1 87 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QD 22 no 95.0 99.5 0.560 0.563 0.003 11 0 no 0.127 0 0
1 89 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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